Through prompting, large-scale pre-trained models have become more expressive and powerful, gaining significant attention in recent years. Though these big models have zero-shot capabilities, in general, labeled data are still required to adapt them to downstream tasks. To overcome this critical limitation, we propose an unsupervised fine-tuning framework to directly fine-tune the model or prompt on the unlabeled target data. We demonstrate how to apply our method to both language-augmented vision and masked-language models, by aligning the discrete distributions extracted from the prompts and target data. To verify our approach's applicability, we conduct extensive experiments on image classification, sentiment analysis, and natural language inference tasks. Across 13 image-related tasks and 15 language-related ones, the proposed approach achieves consistent improvements over the baselines. PyTorch code is available at https://github.com/korawat-tanwisuth/POUF.

Shapley values, which were originally designed to assign attributions to individual players in coalition games, have become a commonly used approach in explainable machine learning to provide attributions to input features for black-box machine learning models. A key attraction of Shapley values is that they uniquely satisfy a very natural set of axiomatic properties. However, extending the Shapley value to assigning attributions to interactions rather than individual players, an interaction index, is non-trivial: as the natural set of axioms for the original Shapley values, extended to the context of interactions, no longer specify a unique interaction index. Many proposals thus introduce additional possibly stringent axioms, while sacrificing the key axiom of efficiency, in order to obtain unique interaction indices. In this work, rather than introduce additional conflicting axioms, we adopt the viewpoint of Shapley values as coefficients of the most faithful linear approximation to the pseudo-Boolean coalition game value function. By extending linear to higher order polynomial approximations, we can then define the general family of faithful interaction indices. We show that by additionally requiring the faithful interaction indices to satisfy interaction-extensions of the standard individual Shapley axioms (dummy, symmetry, linearity, and efficiency), we obtain a unique Faithful Shapley Interaction …

Data-free meta-learning (DFML) aims to enable efficient learning of new tasks by meta-learning from a collection of pre-trained models without access to the training data. Existing DFML work can only meta-learn from (i) white-box and (ii) small-scale pre-trained models (iii) with the same architecture, neglecting the more practical setting where the users only have inference access to the APIs with arbitrary model architectures and model scale inside. To solve this issue, we propose a Bi-level Data-free Meta Knowledge Distillation (BiDf-MKD) framework to transfer more general meta knowledge from a collection of black-box APIs to one single meta model. Specifically, by just querying APIs, we inverse each API to recover its training data via a zero-order gradient estimator and then perform meta-learning via a novel bi-level meta knowledge distillation structure, in which we design a boundary query set recovery technique to recover a more informative query set near the decision boundary. In addition, to encourage better generalization within the setting of limited API budgets, we propose task memory replay to diversify the underlying task distribution by covering more interpolated tasks. Extensive experiments in various real-world scenarios show the superior performance of our BiDf-MKD framework.

This paper proposes Meta-SAGE, a novel approach for improving the scalability of deep reinforcement learning models for combinatorial optimization (CO) tasks. Our method adapts pre-trained models to larger-scale problems in test time by suggesting two components: a scale meta-learner (SML) and scheduled adaptation with guided exploration (SAGE). First, SML transforms the context embedding for subsequent adaptation of SAGE based on scale information. Then, SAGE adjusts the model parameters dedicated to the context embedding for a specific instance. SAGE introduces locality bias, which encourages selecting nearby locations to determine the next location. The locality bias gradually decays as the model is adapted to the target instance. Results show that Meta-SAGE outperforms previous adaptation methods and significantly improves scalability in representative CO tasks. Our source code is available at https://github.com/kaist-silab/meta-sage.

Finding the optimal pass sequence of compilation can lead to a significant reduction in program size. Prior works on compilation pass ordering have two major drawbacks. They either require an excessive budget (in terms of the number of compilation passes) at compile time or fail to generalize to unseen programs. In this work, instead of predicting passes sequentially, we directly learn a policy on the pass sequence space, which outperforms the default -Oz flag by an average of 4.5% over a large collection (4683) of unseen code repositories from diverse domains across 14 datasets. To achieve this, we first identify a small set (termed coreset) of pass sequences that generally optimize the size of most programs. Then, a policy is learned to pick the optimal sequences by predicting the normalized values of the pass sequences in the coreset. Our results demonstrate that existing human-designed compiler passes can be improved with a simple yet effective technique that leverages pass sequence space which contains dense rewards, while approaches operating on the individual pass space may suffer from issues of sparse reward, and do not generalize well to held-out programs from different domains. Website: https://rlcompopt.github.io.

While federated learning (FL) promises to preserve privacy, recent works in the image and text domains have shown that training updates leak private client data. However, most high-stakes applications of FL (e.g., in healthcare and finance) use tabular data, where the risk of data leakage has not yet been explored. A successful attack for tabular data must address two key challenges unique to the domain: (i) obtaining a solution to a high-variance mixed discrete-continuous optimization problem, and (ii) enabling human assessment of the reconstruction as unlike for image and text data, direct human inspection is not possible. In this work we address these challenges and propose TabLeak, the first comprehensive reconstruction attack on tabular data. TabLeak is based on two key contributions: (i) a method which leverages a softmax relaxation and pooled ensembling to solve the optimization problem, and (ii) an entropy-based uncertainty quantification scheme to enable human assessment. We evaluate TabLeak on four tabular datasets for both FedSGD and FedAvg training protocols, and show that it successfully breaks several settings previously deemed safe. For instance, we extract large subsets of private data at >90% accuracy even at the large batch size of 128. Our findings demonstrate that current high-stakes …

Natural agents can effectively learn from multiple data sources that differ in size, quality, and types of measurements. We study this heterogeneity in the context of offline reinforcement learning (RL) by introducing a new, practically motivated semi-supervised setting. Here, an agent has access to two sets of trajectories: labelled trajectories containing state, action and reward triplets at every timestep, along with unlabelled trajectories that contain only state and reward information. For this setting, we develop and study a simple meta-algorithmic pipeline that learns an inverse dynamics model on the labelled data to obtain proxy-labels for the unlabelled data, followed by the use of any offline RL algorithm on the true and proxy-labelled trajectories. Empirically, we find this simple pipeline to be highly successful --- on several D4RL benchmarks (Fu et al., 2020), certain offline RL algorithms can match the performance of variants trained on a fully labelled dataset even when we label only 10% of trajectories which are highly suboptimal. To strengthen our understanding, we perform a large-scale controlled empirical study investigating the interplay of data-centric properties of the labelled and unlabelled datasets, with algorithmic design choices (e.g., choice of inverse dynamics, offline RL algorithm) to identify general trends and …

Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently, they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pretraining objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.

Current fake audio detection algorithms have achieved promising performances on most datasets. However, their performance may be significantly degraded when dealing with audio of a different dataset. The orthogonal weight modification to overcome catastrophic forgetting does not consider the similarity of genuine audio across different datasets. To overcome this limitation, we propose a continual learning algorithm for fake audio detection to overcome catastrophic forgetting, called Regularized Adaptive Weight Modification (RAWM). When fine-tuning a detection network, our approach adaptively computes the direction of weight modification according to the ratio of genuine utterances and fake utterances. The adaptive modification direction ensures the network can effectively detect fake audio on the new dataset while preserving its knowledge of old model, thus mitigating catastrophic forgetting. In addition, genuine audio collected from quite different acoustic conditions may skew their feature distribution, so we introduce a regularization constraint to force the network to remember the old distribution in this regard. Our method can easily be generalized to related fields, like speech emotion recognition. We also evaluate our approach across multiple datasets and obtain a significant performance improvement on cross-dataset experiments.

Model fairness is an essential element for Trustworthy AI. While many techniques for model fairness have been proposed, most of them assume that the training and deployment data distributions are identical, which is often not true in practice. In particular, when the bias between labels and sensitive groups changes, the fairness of the trained model is directly influenced and can worsen. We make two contributions for solving this problem. First, we analytically show that existing in-processing fair algorithms have fundamental limits in accuracy and group fairness. We utilize the notion of correlation shifts between labels and groups, which can explicitly capture the change of the above bias. Second, we propose a novel pre-processing step that samples the input data to reduce correlation shifts and thus enables the in-processing approaches to overcome their limitations. We formulate an optimization problem for adjusting the data ratio among labels and sensitive groups to reflect the shifted correlation. A key benefit of our approach lies in decoupling the roles of pre- and in-processing approaches: correlation adjustment via pre-processing and unfairness mitigation on the processed data via in-processing. Experiments show that our framework effectively improves existing in-processing fair algorithms w.r.t. accuracy and fairness, both on synthetic …

Deep neural networks have been found to be vulnerable to adversarial noise. Recent works show that exploring the impact of adversarial noise on intrinsic components of data can help improve adversarial robustness. However, the pattern closely related to human perception has not been deeply studied. In this paper, inspired by the cognitive science, we investigate the interference of adversarial noise from the perspective of image phase, and find ordinarily-trained models lack enough robustness against phase-level perturbations. Motivated by this, we propose a joint adversarial defense method: a phase-level adversarial training mechanism to enhance the adversarial robustness on the phase pattern; an amplitude-based pre-processing operation to mitigate the adversarial perturbation in the amplitude pattern. Experimental results show that the proposed method can significantly improve the robust accuracy against multiple attacks and even adaptive attacks. In addition, ablation studies demonstrate the effectiveness of our defense strategy.

Conventional supervised learning methods typically assume i.i.d samples and are found to be sensitive to out-of-distribution (OOD) data. We propose Generative Causal Representation Learning (GCRL) which leverages causality to facilitate knowledge transfer under distribution shifts. While we evaluate the effectiveness of our proposed method in human trajectory prediction models, GCRL can be applied to other domains as well. First, we propose a novel causal model that explains the generative factors in motion forecasting datasets using features that are common across all environments and with features that are specific to each environment. Selection variables are used to determine which parts of the model can be directly transferred to a new environment without fine-tuning. Second, we propose an end-to-end variational learning paradigm to learn the causal mechanisms that generate observations from features. GCRL is supported by strong theoretical results that imply identifiability of the causal model under certain assumptions. Experimental results on synthetic and real-world motion forecasting datasets show the robustness and effectiveness of our proposed method for knowledge transfer under zero-shot and low-shot settings by substantially outperforming the prior motion forecasting models on out-of-distribution prediction.

Slot attention is a powerful method for object-centric modeling in images and videos. However, its set-equivariance limits its ability to handle videos with a dynamic number of objects because it cannot break ties. To overcome this limitation, we first establish a connection between slot attention and optimal transport. Based on this new perspective we propose MESH (Minimize Entropy of Sinkhorn): a cross-attention module that combines the tiebreaking properties of unregularized optimal transport with the speed of regularized optimal transport. We evaluate slot attention using MESH on multiple object-centric learning benchmarks and find significant improvements over slot attention in every setting.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty. However, they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Unsupervised disentanglement is a long-standing challenge in representation learning. Recently, self-supervised techniques achieved impressive results in the sequential setting, where data is time-dependent. However, the latter methods employ modality-based data augmentations and random sampling or solve auxiliary tasks. In this work, we propose to avoid that by generating, sampling, and comparing empirical distributions from the underlying variational model. Unlike existing work, we introduce a self-supervised sequential disentanglement framework based on contrastive estimation with no external signals, while using common batch sizes and samples from the latent space itself. In practice, we propose a unified, efficient, and easy-to-code sampling strategy for semantically similar and dissimilar views of the data. We evaluate our approach on video, audio, and time series benchmarks. Our method presents state-of-the-art results in comparison to existing techniques. The code is available at https://github.com/azencot-group/SPYL.

Current visual detectors, though impressive within their training distribution, often fail to parse out-of-distribution scenes into their constituent entities. Recent test-time adaptation methods use auxiliary self-supervised losses to adapt the network parameters to each test example independently and have shown promising results towards generalization outside the training distribution for the task of image classification. In our work, we find evidence that these losses are insufficient for the task of scene decomposition, without also considering architectural inductive biases. Recent slot-centric generative models attempt to decompose scenes into entities in a self-supervised manner by reconstructing pixels. Drawing upon these two lines of work, we propose Slot-TTA, a semi-supervised slot-centric scene decomposition model that at test time is adapted per scene through gradient descent on reconstruction or cross-view synthesis objectives. We evaluate Slot-TTA across multiple input modalities, images or 3D point clouds, and show substantial out-of-distribution performance improvements against state-of-the-art supervised feed-forward detectors, and alternative test-time adaptation methods. Project Webpage: http://slot-tta.github.io/

Although contrastive learning methods have shown prevailing performance on a variety of representation learning tasks, they encounter difficulty when the training dataset is long-tailed. Many researchers have combined contrastive learning and a logit adjustment technique to address this problem, but the combinations are done ad-hoc and a theoretical background has not yet been provided. The goal of this paper is to provide the background and further improve the performance. First, we show that the fundamental reason contrastive learning methods struggle with long-tailed tasks is that they try to maximize the mutual information between latent features and input data. As ground-truth labels are not considered in the maximization, they are not able to address imbalances between classes. Rather, we interpret the long-tailed recognition task as a mutual information maximization between latent features and ground-truth labels. This approach integrates contrastive learning and logit adjustment seamlessly to derive a loss function that shows state-of-the-art performance on long-tailed recognition benchmarks. It also demonstrates its efficacy in image segmentation tasks, verifying its versatility beyond image classification. Code is available at https://github.com/bluecdm/Long-tailed-recognition.

Zero-shot coordination in cooperative artificial intelligence (AI) remains a significant challenge, which means effectively coordinating with a wide range of unseen partners. Previous algorithms have attempted to address this challenge by optimizing fixed objectives within a population to improve strategy or behaviour diversity. However, these approaches can result in a loss of learning and an inability to cooperate with certain strategies within the population, known as cooperative incompatibility. To address this issue, we propose the Cooperative Open-ended LEarning (COLE) framework, which constructs open-ended objectives in cooperative games with two players from the perspective of graph theory to assess and identify the cooperative ability of each strategy. We further specify the framework and propose a practical algorithm that leverages knowledge from game theory and graph theory. Furthermore, an analysis of the learning process of the algorithm shows that it can efficiently overcome cooperative incompatibility. The experimental results in the Overcooked game environment demonstrate that our method outperforms current state-of-the-art methods when coordinating with different-level partners. Our demo is available at https://sites.google.com/view/cole-2023.

For offline reinforcement learning (RL), model-based methods are expected to be data-efficient as they incorporate dynamics models to generate more data. However, due to inevitable model errors, straightforwardly learning a policy in the model typically fails in the offline setting. Previous studies have incorporated conservatism to prevent out-of-distribution exploration. For example, MOPO penalizes rewards through uncertainty measures from predicting the next states, which we have discovered are loose bounds of the ideal uncertainty, i.e., the Bellman error. In this work, we propose MOdel-Bellman Inconsistency penalized offLinE Policy Optimization (MOBILE), a novel uncertainty-driven offline RL algorithm. MOBILE conducts uncertainty quantification through the inconsistency of Bellman estimations under an ensemble of learned dynamics models, which can be a better approximator to the true Bellman error, and penalizes the Bellman estimation based on this uncertainty. Empirically we have verified that our proposed uncertainty quantification can be significantly closer to the true Bellman error than the compared methods. Consequently, MOBILE outperforms prior offline RL approaches on most tasks of D4RL and NeoRL benchmarks.

Linear temporal logic (LTL) offers a simplified way of specifying tasks for policy optimization that may otherwise be difficult to describe with scalar reward functions. However, the standard RL framework can be too myopic to find maximally LTL satisfying policies. This paper makes two contributions. First, we develop a new value-function based proxy, using a technique we call eventual discounting, under which one can find policies that satisfy the LTL specification with highest achievable probability. Second, we develop a new experience replay method for generating off-policy data from on-policy rollouts via counterfactual reasoning on different ways of satisfying the LTL specification. Our experiments, conducted in both discrete and continuous state-action spaces, confirm the effectiveness of our counterfactual experience replay approach.

Sliced-Wasserstein Flow (SWF) is a promising approach to nonparametric generative modeling but has not been widely adopted due to its suboptimal generative quality and lack of conditional modeling capabilities. In this work, we make two major contributions to bridging this gap. First, based on a pleasant observation that (under certain conditions) the SWF of joint distributions coincides with those of conditional distributions, we propose Conditional Sliced-Wasserstein Flow (CSWF), a simple yet effective extension of SWF that enables nonparametric conditional modeling. Second, we introduce appropriate inductive biases of images into SWF with two techniques inspired by local connectivity and multiscale representation in vision research, which greatly improve the efficiency and quality of modeling images. With all the improvements, we achieve generative performance comparable with many deep parametric generative models on both conditional and unconditional tasks in a purely nonparametric fashion, demonstrating its great potential.

In this paper, we present a new method for few-sample supervised feature selection (FS). Our method first learns the manifold of the feature space of each class using kernels capturing multi-feature associations. Then, based on Riemannian geometry, a composite kernel is computed, extracting the differences between the learned feature associations. Finally, a FS score based on spectral analysis is proposed. Considering multi-feature associations makes our method multivariate by design. This in turn allows for the extraction of the hidden manifold underlying the features and avoids overfitting, facilitating few-sample FS. We showcase the efficacy of our method on illustrative examples and several benchmarks, where our method demonstrates higher accuracy in selecting the informative features compared to competing methods. In addition, we show that our FS leads to improved classification and better generalization when applied to test data.

The Schrödinger bridge problem (SBP) is gaining increasing attention in generative modeling and showing promising potential even in comparison with the score-based generative models (SGMs). SBP can be interpreted as an entropy-regularized optimal transport problem, which conducts projections onto every other marginal alternatingly. However, in practice, only approximated projections are accessible and their convergence is not well understood. To fill this gap, we present a first convergence analysis of the Schrödinger bridge algorithm based on approximated projections. As for its practical applications, we apply SBP to probabilistic time series imputation by generating missing values conditioned on observed data. We show that optimizing the transport cost improves the performance and the proposed algorithm achieves the state-of-the-art result in healthcare and environmental data while exhibiting the advantage of exploring both temporal and feature patterns in probabilistic time series imputation.

When facing data with imbalanced classes or groups, practitioners follow an intriguing strategy to achieve best results. They throw away examples until the classes or groups are balanced in size, and then perform empirical risk minimization on the reduced training set. This opposes common wisdom in learning theory, where the expected error is supposed to decrease as the dataset grows in size. In this work, we leverage extreme value theory to address this apparent contradiction. Our results show that the tails of the data distribution play an important role in determining the worst-group-accuracy of linear classifiers. When learning on data with heavy tails, throwing away data restores the geometric symmetry of the resulting classifier, and therefore improves its worst-group generalization.

Denoising diffusion probabilistic models are becoming the leading generative modeling paradigm for many important data modalities. Being the most prevalent in the computer vision community, diffusion models have recently gained some attention in other domains, including speech, NLP, and graph-like data. In this work, we investigate if the framework of diffusion models can be advantageous for general tabular problems, where data points are typically represented by vectors of heterogeneous features. The inherent heterogeneity of tabular data makes it quite challenging for accurate modeling since the individual features can be of a completely different nature, i.e., some of them can be continuous and some can be discrete. To address such data types, we introduce TabDDPM --- a diffusion model that can be universally applied to any tabular dataset and handles any feature types. We extensively evaluate TabDDPM on a wide set of benchmarks and demonstrate its superiority over existing GAN/VAE alternatives, which is consistent with the advantage of diffusion models in other fields.

Concept bottleneck models (CBMs) are a class of interpretable neural network models that predict the target response of a given input based on its high-level concepts. Unlike the standard end-to-end models, CBMs enable domain experts to intervene on the predicted concepts and rectify any mistakes at test time, so that more accurate task predictions can be made at the end. While such intervenability provides a powerful avenue of control, many aspects of the intervention procedure remain rather unexplored. In this work, we develop various ways of selecting intervening concepts to improve the intervention effectiveness and conduct an array of in-depth analyses as to how they evolve under different circumstances. Specifically, we find that an informed intervention strategy can reduce the task error more than ten times compared to the current baseline under the same amount of intervention counts in realistic settings, and yet, this can vary quite significantly when taking into account different intervention granularity. We verify our findings through comprehensive evaluations, not only on the standard real datasets, but also on synthetic datasets that we generate based on a set of different causal graphs. We further discover some major pitfalls of the current practices which, without a proper addressing, …

Existing Score-Based Models (SBMs) can be categorized into constrained SBMs (CSBMs) or unconstrained SBMs (USBMs) according to their parameterization approaches. CSBMs model probability density functions as Boltzmann distributions, and assign their predictions as the negative gradients of some scalar-valued energy functions. On the other hand, USBMs employ flexible architectures capable of directly estimating scores without the need to explicitly model energy functions. In this paper, we demonstrate that the architectural constraints of CSBMs may limit their modeling ability. In addition, we show that USBMs' inability to preserve the property of conservativeness may lead to degraded performance in practice. To address the above issues, we propose Quasi-Conservative Score-Based Models (QCSBMs) for keeping the advantages of both CSBMs and USBMs. Our theoretical derivations demonstrate that the training objective of QCSBMs can be efficiently integrated into the training processes by leveraging the Hutchinson's trace estimator. In addition, our experimental results on the CIFAR-10, CIFAR-100, ImageNet, and SVHN datasets validate the effectiveness of QCSBMs. Finally, we justify the advantage of QCSBMs using an example of a one-layered autoencoder.

A number of methods have been proposed for causal effect estimation, yet few have demonstrated efficacy in handling data with complex structures, such as images. To fill this gap, we propose Causal Multi-task Deep Ensemble (CMDE), a novel framework that learns both shared and group-specific information from the study population. We provide proofs demonstrating equivalency of CDME to a multi-task Gaussian process (GP) with a coregionalization kernel a priori. Compared to multi-task GP, CMDE efficiently handles high-dimensional and multi-modal covariates and provides pointwise uncertainty estimates of causal effects. We evaluate our method across various types of datasets and tasks and find that CMDE outperforms state-of-the-art methods on a majority of these tasks.

Directed acyclic graphs (DAGs) encode a lot of information about a particular distribution in their structure. However, compute required to infer these structures is typically super-exponential in the number of variables, as inference requires a sweep of a combinatorially large space of potential structures. That is, until recent advances made it possible to search this space using a differentiable metric, drastically reducing search time. While this technique--- named NOTEARS ---is widely considered a seminal work in DAG-discovery, it concedes an important property in favour of differentiability: transportability. To be transportable, the structures discovered on one dataset must apply to another dataset from the same domain. We introduce D-Struct which recovers transportability in the discovered structures through a novel architecture and loss function while remaining fully differentiable. Because D-Struct remains differentiable, our method can be easily adopted in existing differentiable architectures, as was previously done with NOTEARS. In our experiments, we empirically validate D-Struct with respect to edge accuracy and structural Hamming distance in a variety of settings.

Recent trends in language modeling have focused on increasing performance through scaling, and have resulted in an environment where training language models is out of reach for most researchers and practitioners. While most in the community are asking how to push the limits of extreme computation, we ask the opposite question: How far can we get with a single GPU in just one day? We investigate the downstream performance achievable with a transformer-based language model trained completely from scratch with masked language modeling for a single day on a single consumer GPU. Aside from re-analyzing nearly all components of the pretraining pipeline for this scenario and providing a modified pipeline with performance close to BERT, we investigate why scaling down is hard, and which modifications actually improve performance in this scenario. We provide evidence that even in this constrained setting, performance closely follows scaling laws observed in large-compute settings. Through the lens of scaling laws, we categorize a range of recent improvements to training and architecture and discuss their merit and practical applicability (or lack thereof) for the limited compute setting. We provide code to reproduce all experiments at github.com/JonasGeiping/cramming .

Conformal prediction is emerging as a popular paradigm for providing rigorous uncertainty quantification in machine learning since it can be easily applied as a post-processing step to already trained models. In this paper, we extend conformal prediction to the federated learning setting. The main challenge we face is data heterogeneity across the clients --- this violates the fundamental tenet of exchangeability required for conformal prediction. We propose a weaker notion of partial exchangeability, better suited to the FL setting, and use it to develop the Federated Conformal Prediction (FCP) framework. We show FCP enjoys rigorous theoretical guarantees and excellent empirical performance on several computer vision and medical imaging datasets. Our results demonstrate a practical approach to incorporating meaningful uncertainty quantification in distributed and heterogeneous environments. We provide code used in our experiments https://github.com/clu5/federated-conformal.

We study differentially private (DP) machine learning algorithms as instances of noisy fixed-point iterations, in order to derive privacy and utility results from this well-studied framework. We show that this new perspective recovers popular private gradient-based methods like DP-SGD and provides a principled way to design and analyze new private optimization algorithms in a flexible manner. Focusing on the widely-used Alternating Directions Method of Multipliers (ADMM) method, we use our general framework derive novel private ADMM algorithms for centralized, federated and fully decentralized learning. We establish strong privacy guarantees for these algorithms, leveraging privacy amplification by iteration and by subsampling. Finally, we provide utility guarantees for the three algorithms using a unified analysis that exploits a recent linear convergence result for noisy fixed-point iterations.

We consider the block coordinate descent methods of Gauss-Seidel type with proximal regularization (BCD-PR), which is a classical method of minimizing general nonconvex objectives under constraints that has a wide range of practical applications. We theoretically establish the worst-case complexity bound for this algorithm. Namely, we show that for general nonconvex smooth objectives with block-wise constraints, the classical BCD-PR algorithm converges to an epsilon-stationary point within O(1/epsilon) iterations. Under a mild condition, this result still holds even if the algorithm is executed inexactly in each step. As an application, we propose a provable and efficient algorithm for `Wasserstein CP-dictionary learning', which seeks a set of elementary probability distributions that can well-approximate a given set of d-dimensional joint probability distributions. Our algorithm is a version of BCD-PR that operates in the dual space, where the primal problem is regularized both entropically and proximally.

We develop a variant of the stochastic prox-linear method for minimizing the Conditional Value-at-Risk (CVaR) objective. CVaR is a risk measure focused on minimizing worst-case performance, defined as the average of the top quantile of the losses. In machine learning, such a risk measure is useful to train more robust models. Although the stochastic subgradient method (SGM) is a natural choice for minimizing the CVaR objective, we show that our stochastic prox-linear (SPL+) algorithm can better exploit the structure of the objective, while still providing a convenient closed form update. Our SPL+ method also adapts to the scaling of the loss function, which allows for easier tuning. We then specialize a general convergence theorem for SPL+ to our setting, and show that it allows for a wider selection of step sizes compared to SGM. We support this theoretical finding experimentally.

Partial differential equations (PDEs) are important tools to model physical systems and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works as a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDEs, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

In many computer vision applications, images are acquired with arbitrary or random rotations and translations, and in such setups, it is desirable to obtain semantic representations disentangled from the image orientation. Examples of such applications include semiconductor wafer defect inspection, plankton microscope images, and inference on single-particle cryo-electron microscopy (cryo-EM) micro-graphs. In this work, we propose Invariant Representation Learning with Implicit Neural Representation (IRL-INR), which uses an implicit neural representation (INR) with a hypernetwork to obtain semantic representations disentangled from the orientation of the image. We show that IRL-INR can effectively learn disentangled semantic representations on more complex images compared to those considered in prior works and show that these semantic representations synergize well with SCAN to produce state-of-the-art unsupervised clustering results.

Lossy image compression aims to represent images in as few bits as possible while maintaining fidelity to the original. Theoretical results indicate that optimizing distortion metrics such as PSNR or MS-SSIM necessarily leads to a discrepancy in the statistics of original images from those of reconstructions, in particular at low bitrates, often manifested by the blurring of the compressed images. Previous work has leveraged adversarial discriminators to improve statistical fidelity. Yet these binary discriminators adopted from generative modeling tasks may not be ideal for image compression. In this paper, we introduce a non-binary discriminator that is conditioned on quantized local image representations obtained via VQ-VAE autoencoders. Our evaluations on the CLIC2020, DIV2K and Kodak datasets show that our discriminator is more effective for jointly optimizing distortion (e.g., PSNR) and statistical fidelity (e.g., FID) than the PatchGAN of the state-of-the-art HiFiC model. On CLIC2020, we obtain the same FID as HiFiC with 30-40% fewer bits.

Visually-situated language is ubiquitous---sources range from textbooks with diagrams to web pages with images and tables, to mobile apps with buttons and forms. Perhaps due to this diversity, previous work has typically relied on domain-specific recipes with limited sharing of the underlying data, model architectures, and objectives. We present Pix2Struct, a pretrained image-to-text model for purely visual language understanding, which can be finetuned on tasks containing visually-situated language. Pix2Struct is pretrained by learning to parse masked screenshots of web pages into simplified HTML. The web, with its richness of visual elements cleanly reflected in the HTML structure, provides a large source of pretraining data well suited to the diversity of downstream tasks. Intuitively, this objective subsumes common pretraining signals such as OCR, language modeling, and image captioning. In addition to the novel pretraining strategy, we introduce a variable-resolution input representation and a more flexible integration of language and vision inputs, where language prompts such as questions are rendered directly on top of the input image. For the first time, we show that a single pretrained model can achieve state-of-the-art results in six out of nine tasks across four domains: documents, illustrations, user interfaces, and natural images.

We present the task of "Social Rearrangement", consisting of cooperative everyday tasks like setting up the dinner table, tidying a house or unpacking groceries in a simulated multi-agent environment. In Social Rearrangement, two robots coordinate to complete a long-horizon task, using onboard sensing and egocentric observations, and no privileged information about the environment. We study zero-shot coordination (ZSC) in this task, where an agent collaborates with a new partner, emulating a scenario where a robot collaborates with a new human partner. Prior ZSC approaches struggle to generalize in our complex and visually rich setting, and on further analysis, we find that they fail to generate diverse coordination behaviors at training time. To counter this, we propose Behavior Diversity Play (BDP), a novel ZSC approach that encourages diversity through a discriminability objective. Our results demonstrate that BDP learns adaptive agents that can tackle visual coordination, and zero-shot generalize to new partners in unseen environments, achieving 35% higher success and 32% higher efficiency compared to baselines.

Reinforcement learning (RL) has made significant strides in various complex domains. However, identifying an effective policy via RL often necessitates extensive exploration. Imitation learning aims to mitigate this issue by using expert demonstrations to guide exploration. In real-world scenarios, one often has access to multiple suboptimal black-box experts, rather than a single optimal oracle. These experts do not universally outperform each other across all states, presenting a challenge in actively deciding which oracle to use and in which state. We introduce MAPS and MAPS-SE, a class of policy improvement algorithms that perform imitation learning from multiple suboptimal oracles. In particular, MAPS actively selects which of the oracles to imitate and improve their value function estimates, and MAPS-SE additionally leverages an active state exploration criterion to determine which states one should explore. We provide a comprehensive theoretical analysis and demonstrate that MAPS and MAPS-SE enjoy sample efficiency advantage over the state-of-the-art policy improvement algorithms. Empirical results show that MAPS-SE significantly accelerates policy optimization via state-wise imitation learning from multiple oracles across a broad spectrum of control tasks in the DeepMind Control Suite.

The capability to generate responses with diversity and faithfulness using factual knowledge is paramount for creating a human-like, trustworthy dialogue system. Common strategies either adopt a two-step paradigm, which optimizes knowledge selection and response generation separately, and may overlook the inherent correlation between these two tasks, or leverage conditional variational method to jointly optimize knowledge selection and response generation by employing an inference network. In this paper, we present an end-to-end learning framework, termed Sequential Posterior Inference (SPI), capable of selecting knowledge and generating dialogues by approximately sampling from the posterior distribution. Unlike other methods, SPI does not require the inference network or assume a simple geometry of the posterior distribution. This straightforward and intuitive inference procedure of SPI directly queries the response generation model, allowing for accurate knowledge selection and generation of faithful responses. In addition to modeling contributions, our experimental results on two common dialogue datasets (Wizard of Wikipedia and Holl-E) demonstrate that SPI outperforms previous strong baselines according to both automatic and human evaluation metrics.

Modern deep neural networks have achieved impressive performance on tasks from image classification to natural language processing. Surprisingly, these complex systems with massive amounts of parameters exhibit the same structural properties in their last-layer features and classifiers across canonical datasets when training until convergence. In particular, it has been observed that the last-layer features collapse to their class-means, and those class-means are the vertices of a simplex Equiangular Tight Frame (ETF). This phenomenon is known as Neural Collapse (NC). Recent papers have theoretically shown that NC emerges in the global minimizers of training problems with the simplified ``unconstrained feature model''. In this context, we take a step further and prove the NC occurrences in deep linear networks for the popular mean squared error (MSE) and cross entropy (CE) losses, showing that global solutions exhibit NC properties across the linear layers. Furthermore, we extend our study to imbalanced data for MSE loss and present the first geometric analysis of NC under bias-free setting. Our results demonstrate the convergence of the last-layer features and classifiers to a geometry consisting of orthogonal vectors, whose lengths depend on the amount of data in their corresponding classes. Finally, we empirically validate our theoretical analyses on …

Due to privacy, storage, and other constraints, there is a growing need for unsupervised domain adaptation techniques in machine learning that do not require access to the data used to train a collection of source models. Existing methods for multi-source-free domain adaptation (MSFDA) typically train a target model using pseudo-labeled data produced by the source models, which focus on improving the pseudo-labeling techniques or proposing new training objectives. Instead, we aim to analyze the fundamental limits of MSFDA. In particular, we develop an information-theoretic bound on the generalization error of the resulting target model, which illustrates an inherent bias-variance trade-off. We then provide insights on how to balance this trade-off from three perspectives, including domain aggregation, selective pseudo-labeling, and joint feature alignment, which leads to the design of novel algorithms. Experiments on multiple datasets validate our theoretical analysis and demonstrate the state-of-art performance of the proposed algorithm, especially on some of the most challenging datasets, including Office-Home and DomainNet.

Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency. Unique to antibodies, designing the complementarity-determining region (CDR), which determines the antigen binding affinity and specificity, creates its own unique challenges. Recent deep learning models have shown impressive results, however the limited number of known antibody sequence/structure pairs frequently leads to degraded performance, particularly lacking diversity in the generated sequences. In our work we address this challenge by leveraging Model Reprogramming (MR), which repurposes pretrained models on a source language to adapt to the tasks that are in a different language and have scarce data - where it may be difficult to train a high-performing model from scratch or effectively fine-tune an existing pre-trained model on the specific task. Specifically, we introduce ReprogBert in which a pretrained English language model is repurposed for protein sequence infilling - thus considers cross-language adaptation using less data. Results on antibody design benchmarks show that our model on low-resourced antibody sequence dataset provides highly diverse CDR sequences, up to more than a two-fold increase of diversity over the baselines, without losing structural integrity and naturalness. The …

Post-training quantization (PTQ) has been gaining popularity for the deployment of deep neural networks on resource-limited devices since unlike quantization-aware training, neither a full training dataset nor end-to-end training is required at all. As PTQ schemes based on reconstructing each layer or block output turn out to be effective to enhance quantized model performance, recent works have developed algorithms to devise and learn a new weight-rounding scheme so as to better reconstruct each layer or block output. In this work, we propose a simple yet effective new weight-rounding mechanism for PTQ, coined FlexRound, based on element-wise division instead of typical element-wise addition such that FlexRound enables jointly learning a common quantization grid size as well as a different scale for each pre-trained weight. Thanks to the reciprocal rule of derivatives induced by element-wise division, FlexRound is inherently able to exploit pre-trained weights when updating their corresponding scales, and thus, flexibly quantize pre-trained weights depending on their magnitudes. We empirically validate the efficacy of FlexRound on a wide range of models and tasks. To the best of our knowledge, our work is the first to carry out comprehensive experiments on not only image classification and natural language understanding but also natural …

Reinforcement learning has seen wide success in finetuning large language models to better align with instructions via human feedback. The so-called algorithm, Reinforcement Learning with Human Feedback (RLHF) demonstrates impressive performance on the GPT series models. However, the underlying reinforcement learning algorithm is complex and requires additional training for reward and value networks. In this paper, we consider an alternative approach: converting feedback to instruction by relabeling the original one and training the model for better alignment in a supervised manner. Such an algorithm doesn't require any additional parameters except for the original language model and maximally reuses the pretraining pipeline. To achieve this, we formulate instruction alignment problem for language models as a goal-reaching problem in decision making. We propose Hindsight Instruction Relabeling (HIR), a novel algorithm for aligning language models with instructions. The resulting two-stage algorithm shed light to a family of reward-free approaches that utilize the hindsightly relabeled instructions based on feedback. We evaluate the performance of HIR extensively on 12 challenging BigBench reasoning tasks and show that HIR outperforms the baseline algorithms and is comparable to or even surpasses supervised fine-tuning. The implementation of HIR is available at https://github.com/tianjunz/HIR.

With the introduction of data protection and privacy regulations, it has become crucial to remove the lineage of data on demand from a machine learning (ML) model. In the last few years, there have been notable developments in machine unlearning to remove the information of certain training data efficiently and effectively from ML models. In this work, we explore unlearning for the regression problem, particularly in deep learning models. Unlearning in classification and simple linear regression has been considerably investigated. However, unlearning in deep regression models largely remains an untouched problem till now. In this work, we introduce deep regression unlearning methods that generalize well and are robust to privacy attacks. We propose the Blindspot unlearning method which uses a novel weight optimization process. A randomly initialized model, partially exposed to the retain samples and a copy of the original model are used together to selectively imprint knowledge about the data that we wish to keep and scrub off the information of the data we wish to forget. We also propose a Gaussian fine tuning method for regression unlearning. The existing unlearning metrics for classification are not directly applicable to regression unlearning. Therefore, we adapt these metrics for the regression …

With the arrival of the Noisy Intermediate-Scale Quantum (NISQ) era and the fast development of machine learning, variational quantum algorithms (VQA) including Variational Quantum Eigensolver (VQE) and quantum neural network (QNN) have received increasing attention with wide potential applications in foreseeable near future. We study the problem of quantum architecture search (QAS) for VQA to automatically design parameterized quantum circuits (PQC). We devise a differentiable searching algorithm based on Gumbel-Softmax in contrast to peer methods that often require numerous circuit sampling and evaluation. Two versions of our algorithm are provided, namely macro search and micro search, where macro search directly searches for the whole circuit like other literature while the innovative micro search is able to infer the sub-circuit structure from a small-scale and then transfer that to a large-scale problem. We conduct intensive experiments on unweighted Max-Cut, ground state energy estimation, and image classification. The superior performance shows the efficiency and capability of macro search, which requires little prior knowledge. Moreover, the experiments on micro search show the potential of our algorithm for large-scale QAS problems.

Training normalizing flow generative models can be challenging due to the need to calculate computationally expensive determinants of Jacobians. This paper studies the likelihood-free training of flows and proposes the energy objective, an alternative sample-based loss based on proper scoring rules. The energy objective is determinant-free and supports flexible model architectures that are not easily compatible with maximum likelihood training, including semi-autoregressive energy flows, a novel model family that interpolates between fully autoregressive and non-autoregressive models. Energy flows feature competitive sample quality, posterior inference, and generation speed relative to likelihood-based flows; this performance is decorrelated from the quality of log-likelihood estimates, which are generally very poor. Our findings question the use of maximum likelihood as an objective or a metric, and contribute to a scientific study of its role in generative modeling. Code is available at https://github.com/ps789/SAEF.

Message passing neural networks (MPNNs) have been shown to suffer from the phenomenon of over-squashing that causes poor performance for tasks relying on long-range interactions. This can be largely attributed to message passing only occurring locally, over a node's immediate neighbours. Rewiring approaches attempting to make graphs 'more connected', and supposedly better suited to long-range tasks, often lose the inductive bias provided by distance on the graph since they make distant nodes communicate instantly at every layer. In this paper we propose a framework, applicable to any MPNN architecture, that performs a layer-dependent rewiring to ensure gradual densification of the graph. We also propose a delay mechanism that permits skip connections between nodes depending on the layer and their mutual distance. We validate our approach on several long-range tasks and show that it outperforms graph Transformers and multi-hop MPNNs.

Memory footprint is one of the main limiting factors for large neural network training. In backpropagation, one needs to store the input to each operation in the computational graph. Every modern neural network model has quite a few pointwise nonlinearities in its architecture, and such operations induce additional memory costs that, as we show, can be significantly reduced by quantization of the gradients. We propose a systematic approach to compute optimal quantization of the retained gradients of the pointwise nonlinear functions with only a few bits per each element. We show that such approximation can be achieved by computing an optimal piecewise-constant approximation of the derivative of the activation function, which can be done by dynamic programming. The drop-in replacements are implemented for all popular nonlinearities and can be used in any existing pipeline. We confirm the memory reduction and the same convergence on several open benchmarks.

The Abstraction and Reasoning Corpus (ARC) (Chollet, 2019) and its most recent language-complete instantiation (LARC) has been postulated as an important step towards general AI. Yet, even state-of-the-art machine learning models struggle to achieve meaningful performance on these problems, falling behind non-learning based approaches. We argue that solving these tasks requires extreme generalization that can only be achieved by proper accounting for core knowledge priors. As a step towards this goal, we focus on geometry priors and introduce LatFormer, a model that incorporates lattice symmetry priors in attention masks. We show that, for any transformation of the hypercubic lattice, there exists a binary attention mask that implements that group action. Hence, our study motivates a modification to the standard attention mechanism, where attention weights are scaled using soft masks generated by a convolutional network. Experiments on synthetic geometric reasoning show that LatFormer requires 2 orders of magnitude fewer data than standard attention and transformers. Moreover, our results on ARC and LARC tasks that incorporate geometric priors provide preliminary evidence that these complex datasets do not lie out of the reach of deep learning models.

Neural Differential Equations have become an important modeling framework due to their ability to adapt to new problems automatically. Training a neural differential equation is effectively a search over a space of plausible dynamical systems. Controlling the computational cost for these models is difficult since it relies on the number of steps the adaptive solver takes. Most prior works have used higher-order methods to reduce prediction timings while greatly increasing training time or reducing both training and prediction timings by relying on specific training algorithms, which are harder to use as a drop-in replacement. In this manuscript, we use internal cost heuristics of adaptive differential equation solvers at stochastic time-points to guide the training towards learning a dynamical system that is easier to integrate. We ``close the blackbox'' and allow the use of our method with any sensitivity method. We perform experimental studies to compare our method to global regularization to show that we attain similar performance numbers without compromising on the flexibility of implementation. We develop two sampling strategies to trade-off between performance and training time. Our method reduces the number of function evaluations to 0.556x - 0.733x and accelerates predictions by 1.3x - 2x.

Self-predictive unsupervised learning methods such as BYOL or SimSIAM have shown impressive results, and counter-intuitively, do not collapse to trivial representations. In this work, we aim at exploring the simplest possible mathematical arguments towards explaining the underlying mechanisms behind self-predictive unsupervised learning. We start with the observation that those methods crucially rely on the presence of a predictor network (and stop-gradient). With simple linear algebra, we show that when using a linear predictor, the optimal predictor is close to an orthogonal projection, and propose a general framework based on orthonormalization that enables to interpret and give intuition on why BYOL works. In addition, this framework demonstrates the crucial role of the exponential moving average and stop-gradient operator in BYOL as an efficient orthonormalization mechanism. We use these insights to propose four new closed-form predictor variants of BYOL to support our analysis. Our closed-form predictors outperform standard linear trainable predictor BYOL at 100 and 300 epochs (top-1 linear accuracy on ImageNet).

Recent studies of gradient descent with large step sizes have shown that there is often a regime with an initial increase in the largest eigenvalue of the loss Hessian (progressive sharpening), followed by a stabilization of the eigenvalue near the maximum value which allows convergence (edge of stability). These phenomena are intrinsically non-linear and do not happen for models in the constant Neural Tangent Kernel (NTK) regime, for which the predictive function is approximately linear in the parameters. As such, we consider the next simplest class of predictive models, namely those that are quadratic in the parameters, which we call second-order regression models. For quadratic objectives in two dimensions, we prove that this second-order regression model exhibits progressive sharpening of the NTK eigenvalue towards a value that differs slightly from the edge of stability, which we explicitly compute. In higher dimensions, the model generically shows similar behavior, even without the specific structure of a neural network, suggesting that progressive sharpening and edge-of-stability behavior aren't unique features of neural networks, and could be a more general property of discrete learning algorithms in high-dimensional non-linear models.

Polynomial filters, a kind of Graph Neural Networks, typically use a predetermined polynomial basis and learn the coefficients from the training data. It has been observed that the effectiveness of the model is highly dependent on the property of the polynomial basis. Consequently, two natural and fundamental questions arise: Can we learn a suitable polynomial basis from the training data? Can we determine the optimal polynomial basis for a given graph and node features? In this paper, we propose two spectral GNN models that provide positive answers to the questions posed above. First, inspired by Favard's Theorem, we propose the FavardGNN model, which learns a polynomial basis from the space of all possible orthonormal bases. Second, we examine the supposedly unsolvable definition of optimal polynomial basis from Wang et al. (2022) and propose a simple model, OptBasisGNN, which computes the optimal basis for a given graph structure and graph signal. Extensive experiments are conducted to demonstrate the effectiveness of our proposed models. Our code is available at https://github.com/yuziGuo/FarOptBasis.

The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over rigid bodies in 3D (referred to as frames) has shown success in generating novel, functional protein backbones that have not been observed in nature. However, there exists no principled methodological framework for diffusion on SE(3), the space of orientation preserving rigid motions in R3, that operates on frames and confers the group invariance. We address these shortcomings by developing theoretical foundations of SE(3) invariant diffusion models on multiple frames followed by a novel framework, FrameDiff, for estimating the SE(3) equivariant score over multiple frames. We apply FrameDiff on monomer backbone generation and find it can generate designable monomers up to 500 amino acids without relying on a pretrained protein structure prediction network that has been integral to previous methods. We find our samples are capable of generalizing beyond any known protein structure.

We develop a transformer-based sequence-to-sequence model that recovers scalar ordinary differential equations (ODEs) in symbolic form from irregularly sampled and noisy observations of a single solution trajectory. We demonstrate in extensive empirical evaluations that our model performs better or on par with existing methods in terms of accurate recovery across various settings. Moreover, our method is efficiently scalable: after one-time pretraining on a large set of ODEs, we can infer the governing law of a new observed solution in a few forward passes of the model.

Learning a universal policy across different robot morphologies can significantly improve learning efficiency and generalization in continuous control. However, it poses a challenging multi-task reinforcement learning problem, as the optimal policy may be quite different across robots and critically depend on the morphology. Existing methods utilize graph neural networks or transformers to handle heterogeneous state and action spaces across different morphologies, but pay little attention to the dependency of a robot's control policy on its morphology context. In this paper, we propose a hierarchical architecture to better model this dependency via contextual modulation, which includes two key submodules: (1) Instead of enforcing hard parameter sharing across robots, we use hypernetworks to generate morphology-dependent control parameters; (2) We propose a fixed attention mechanism that solely depends on the morphology to modulate the interactions between different limbs in a robot. Experimental results show that our method not only improves learning performance on a diverse set of training robots, but also generalizes better to unseen morphologies in a zero-shot fashion. The code is publicly available at https://github.com/MasterXiong/ModuMorph.

Object placement aims to insert a foreground object into a background image with a suitable location and size to create a natural composition. To predict a diverse distribution of placements, existing methods usually establish a one-to-one mapping from random vectors to the placements. However, these random vectors are not interpretable, which prevents users from interacting with the object placement process. To address this problem, we propose an Interactive Object Placement method with Reinforcement Learning, dubbed IOPRE, to make sequential decisions for producing a reasonable placement given an initial location and size of the foreground. We first design a novel action space to flexibly and stably adjust the location and size of the foreground while preserving its aspect ratio. Then, we propose a multi-factor state representation learning method, which integrates composition image features and sinusoidal positional embeddings of the foreground to make decisions for selecting actions. Finally, we design a hybrid reward function that combines placement assessment and the number of steps to ensure that the agent learns to place objects in the most visually pleasing and semantically appropriate location. Experimental results on the OPA dataset demonstrate that the proposed method achieves state-of-the-art performance in terms of plausibility and diversity.

In recent years, there has been a significant amount of research focused on expanding the expressivity of Graph Neural Networks (GNNs) beyond the Weisfeiler-Lehman (1-WL) framework. While many of these studies have yielded advancements in expressivity, they have frequently come at the expense of decreased efficiency or have been restricted to specific types of graphs. In this study, we investigate the expressivity of GNNs from the perspective of graph search. Specifically, we propose a new vertex colouring scheme and demonstrate that classical search algorithms can efficiently compute graph representations that extend beyond the 1-WL. We show the colouring scheme inherits useful properties from graph search that can help solve problems like graph biconnectivity. Furthermore, we show that under certain conditions, the expressivity of GNNs increases hierarchically with the radius of the search neighbourhood. To further investigate the proposed scheme, we develop a new type of GNN based on two search strategies, breadth-first search and depth-first search, highlighting the graph properties they can capture on top of 1-WL. Our code is available at https://github.com/seanli3/lvc.

Transformers were originally proposed as a sequence-to-sequence model for text but have become vital for a wide range of modalities, including images, audio, video, and undirected graphs. However, transformers for directed graphs are a surprisingly underexplored topic, despite their applicability to ubiquitous domains, including source code and logic circuits. In this work, we propose two direction- and structure-aware positional encodings for directed graphs: (1) the eigenvectors of the Magnetic Laplacian — a direction-aware generalization of the combinatorial Laplacian; (2) directional random walk encodings. Empirically, we show that the extra directionality information is useful in various downstream tasks, including correctness testing of sorting networks and source code understanding. Together with a data-flow-centric graph construction, our model outperforms the prior state of the art on the Open Graph Benchmark Code2 relatively by 14.7%.

Novel view synthesis from a single image requires inferring occluded regions of objects and scenes whilst simultaneously maintaining semantic and physical consistency with the input. Existing approaches condition neural radiance fields (NeRF) on local image features, projecting points to the input image plane, and aggregating 2D features to perform volume rendering. However, under severe occlusion, this projection fails to resolve uncertainty, resulting in blurry renderings that lack details. In this work, we propose NerfDiff, which addresses this issue by distilling the knowledge of a 3D-aware conditional diffusion model (CDM) into NeRF through synthesizing and refining a set of virtual views at test-time. We further propose a novel NeRF-guided distillation algorithm that simultaneously generates 3D consistent virtual views from the CDM samples, and finetunes the NeRF based on the improved virtual views. Our approach significantly outperforms existing NeRF-based and geometry-free approaches on challenging datasets including ShapeNet, ABO, and Clevr3D.

Systematic under-counting effects are observed in data collected across many disciplines, e.g., epidemiology and ecology. Under-counted tensor completion (UC-TC) is well-motivated for many data analytics tasks, e.g., inferring the case numbers of infectious diseases at unobserved locations from under-counted case numbers in neighboring regions. However, existing methods for similar problems often lack supports in theory, making it hard to understand the underlying principles and conditions beyond empirical successes. In this work, a low-rank Poisson tensor model with an expressive unknown nonlinear side information extractor is proposed for under-counted multi-aspect data. A joint low-rank tensor completion and neural network learning algorithm is designed to recover the model. Moreover, the UC-TC formulation is supported by theoretical analysis showing that the fully counted entries of the tensor and each entry's under-counting probability can be provably recovered from partial observations---under reasonable conditions. To our best knowledge, the result is the first to offer theoretical supports for under-counted multi-aspect data completion. Simulations and real-data experiments corroborate the theoretical claims.

Executing actions in a correlated manner is a common strategy for human coordination that often leads to better cooperation, which is also potentially beneficial for cooperative multi-agent reinforcement learning (MARL). However, the recent success of MARL relies heavily on the convenient paradigm of purely decentralized execution, where there is no action correlation among agents for scalability considerations. In this work, we introduce a Bayesian network to inaugurate correlations between agents' action selections in their joint policy. Theoretically, we establish a theoretical justification for why action dependencies are beneficial by deriving the multi-agent policy gradient formula under such a Bayesian network joint policy and proving its global convergence to Nash equilibria under tabular softmax policy parameterization in cooperative Markov games. Further, by equipping existing MARL algorithms with a recent method of differentiable directed acyclic graphs (DAGs), we develop practical algorithms to learn the context-aware Bayesian network policies in scenarios with partial observability and various difficulty. We also dynamically decrease the sparsity of the learned DAG throughout the training process, which leads to weakly or even purely independent policies for decentralized execution. Empirical results on a range of MARL benchmarks show the benefits of our approach.

The simplex method, introduced by Dantzig more than half a century ago, is still to date one of the most efficient methods for solving large-scale linear programming (LP) problems. While the simplex method is known to have the finite termination property under mild assumptions, the number of iterations until optimality largely depends on the choice of initial basis. Existing strategies for selecting an advanced initial basis are mostly rule-based. These rules usually require extensive expert knowledge and empirical study to develop. Yet, many of them fail to exhibit consistent improvement, even for LP problems that arise in a single application scenario. In this paper, we propose a learning-based approach for initial basis selection. We employ graph neural networks as a building block and develop a model that attempts to capture the relationship between LP problems and their optimal bases. In addition, during the inference phase, we supplement the learning-based prediction with linear algebra tricks to ensure the validity of the generated initial basis. We validate the effectiveness of our proposed strategy by extensively testing it with state-of-the-art simplex solvers, including the open-source solver HiGHS and the commercial solver OptVerse. Through these rigorous experiments, we demonstrate that our strategy achieves substantial …

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over …

Deep neural networks often rely on spurious correlations to make predictions, which hinders generalization beyond training environments. For instance, models that associate cats with bed backgrounds can fail to predict the existence of cats in other environments without beds. Mitigating spurious correlations is crucial in building trustworthy models. However, the existing works lack transparency to offer insights into the mitigation process. In this work, we propose an interpretable framework, Discover and Cure (DISC), to tackle the issue. With human-interpretable concepts, DISC iteratively 1) discovers unstable concepts across different environments as spurious attributes, then 2) intervenes on the training data using the discovered concepts to reduce spurious correlation. Across systematic experiments, DISC provides superior generalization ability and interpretability than the existing approaches. Specifically, it outperforms the state-of-the-art methods on an object recognition task and a skin-lesion classification task by 7.5% and 9.6%, respectively. Additionally, we offer theoretical analysis and guarantees to understand the benefits of models trained by DISC. Code and data are available at https://github.com/Wuyxin/DISC.

Deep neural networks (DNNs) have been found to be vulnerable to backdoor attacks, raising security concerns about their deployment in mission-critical applications. While existing defense methods have demonstrated promising results, it is still not clear how to effectively remove backdoor-associated neurons in backdoored DNNs. In this paper, we propose a novel defense called Reconstructive Neuron Pruning (RNP) to expose and prune backdoor neurons via an unlearning and then recovering process. Specifically, RNP first unlearns the neurons by maximizing the model's error on a small subset of clean samples and then recovers the neurons by minimizing the model's error on the same data. In RNP, unlearning is operated at the neuron level while recovering is operated at the filter level, forming an asymmetric reconstructive learning procedure. We show that such an asymmetric process on only a few clean samples can effectively expose and prune the backdoor neurons implanted by a wide range of attacks, achieving a new state-of-the-art defense performance. Moreover, the unlearned model at the intermediate step of our RNP can be directly used to improve other backdoor defense tasks including backdoor removal, trigger recovery, backdoor label detection, and backdoor sample detection. Code is available at https://github.com/bboylyg/RNP.

The ability to accurately locate and navigate to a specific object is a crucial capability for embodied agents that operate in the real world and interact with objects to complete tasks. Such object navigation tasks usually require large-scale training in visual environments with labeled objects, which generalizes poorly to novel objects in unknown environments. In this work, we present a novel zero-shot object navigation method, Exploration with Soft Commonsense constraints (ESC), that transfers commonsense knowledge in pre-trained models to open-world object navigation without any navigation experience nor any other training on the visual environments. First, ESC leverages a pre-trained vision and language model for open-world prompt-based grounding and a pre-trained commonsense language model for room and object reasoning. Then ESC converts commonsense knowledge into navigation actions by modeling it as soft logic predicates for efficient exploration. Extensive experiments on MP3D, HM3D, and RoboTHOR benchmarks show that our ESC method improves significantly over baselines, and achieves new state-of-the-art results for zero-shot object navigation (e.g., 288% relative Success Rate improvement than CoW on MP3D).

Language models (LMs) compute the probability of a text by sequentially computing a representation of an already-seen context and using this representation to predict the next word. Currently, most LMs calculate these representations through a neural network consuming the immediate previous context. However recently, retrieval-augmented LMs have shown to improve over standard neural LMs, by accessing information retrieved from a large datastore, in addition to their standard, parametric, next-word prediction. In this paper, we set out to understand why retrieval-augmented language models, and specifically why k-nearest neighbor language models (kNN-LMs) perform better than standard parametric LMs, even when the k-nearest neighbor component retrieves examples from the same training set that the LM was originally trained on. To this end, we perform analysis of various dimensions over which kNN-LM diverges from standard LMs, and investigate these dimensions one by one. Empirically, we identify three main reasons why kNN-LM performs better than standard LMs: using a different input representation for predicting the next tokens, approximate kNN search, and the importance of softmax temperature for the kNN distribution. Further, we incorporate some insights into the standard parametric LM, improving performance without the need for an explicit retrieval component. The code is available at …

Recent multimodal models such as DALL-E and CM3 have achieved remarkable progress in text-to-image and image-to-text generation. However, these models store all their knowledge (e.g., the appearance of the Eiffel Tower) in the model parameters, requiring increasingly larger models and training data to capture more knowledge. To integrate knowledge in a more scalable and modular way, we propose a retrieval-augmented multimodal model, which enables a base multimodal model (generator) to refer to relevant text and images fetched by a retriever from external memory (e.g., documents on the web). Specifically, for the retriever, we use a pretrained CLIP, and for the generator, we train a CM3 Transformer on the LAION dataset. Our resulting model, named Retrieval-Augmented CM3 (RA-CM3), is the first multimodal model that can retrieve and generate both text and images. We show that RA-CM3 significantly outperforms baseline multimodal models such as DALL-E and CM3 on both image and caption generation tasks (12 FID and 17 CIDEr improvements on MS-COCO), while requiring much less compute for training (<30% of DALL-E). Moreover, we show that RA-CM3 exhibits novel capabilities such as faithful image generation and multimodal in-context learning (e.g., image generation from demonstrations).

Class incremental learning (CIL) is one of the most challenging scenarios in continual learning. Existing work mainly focuses on strategies like memory replay, regularization, or dynamic architecture but ignores a crucial aspect: mode connectivity. Recent studies have shown that different minima can be connected by a low-loss valley, and ensembling over the valley shows improved performance and robustness. Motivated by this, we try to investigate the connectivity in CIL and find that the high-loss ridge exists along the linear connection between two adjacent continual minima. To dodge the ridge, we propose parameter-saving OPtimizing Connectivity (OPC) based on Fourier series and gradient projection for finding the low-loss path between minima. The optimized path provides infinite low-loss solutions. We further propose EOPC to ensemble points within a local bent cylinder to improve performance on learned tasks. Our scheme can serve as a plug-in unit, extensive experiments on CIFAR-100, ImageNet-100, and ImageNet-1K show consistent improvements when adapting EOPC to existing representative CIL methods. Our code is available at https://github.com/HaitaoWen/EOPC.

Decoding methods for large language models often trade-off between diversity of outputs and parallelism of computation. Methods such as beam search and Gumbel top-k sampling can guarantee a different output for each element of the beam, but are not easy to parallelize. Alternatively, methods such as temperature sampling and its modifications (top-k sampling, nucleus sampling, typical decoding, and others), are embarrassingly parallel, but have no guarantees about duplicate samples. We present a framework for sampling according to an arithmetic code book implicitly defined by a large language model, compatible with common sampling variations, with provable beam diversity under certain conditions, as well as being embarrassingly parallel and providing unbiased and consistent expectations from the original model. We demonstrate the effectiveness of our approach on WMT machine translation, more than halving the standard deviation when estimating expected BLEU score reward, and closing the BLEU score gap between independent sampling and beam search by up to 63%.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related state-action distribution--can be found all across the literature. Despite its importance, the state distribution is mostly discussed indirectly and theoretically, rather than being modeled explicitly. The reason being an absence of appropriate density estimation tools. In this work, we investigate applications of a normalizing flow based model for the aforementioned distributions. In particular, we use a pair of flows coupled through the optimality point of the Donsker-Varadhan representation of the Kullback-Leibler (KL) divergence, for distribution matching based imitation learning. Our algorithm, Coupled Flow Imitation Learning (CFIL), achieves state-of-the-art performance on benchmark tasks with a single expert trajectory and extends naturally to a variety of other settings, including the subsampled and state-only regimes.

We develop a general theory to optimize the frequentist regret for sequential learning problems, where efficient bandit and reinforcement learning algorithms can be derived from unified Bayesian principles. We propose a novel optimization approach to create "algorithmic beliefs" at each round, and use Bayesian posteriors to make decisions. This is the first approach to make Bayesian-type algorithms prior-free and applicable to adversarial settings, in a generic and optimal manner. Moreover, the algorithms are simple and often efficient to implement. As a major application, we present a novel algorithm for multi-armed bandits that achieves the "best-of-all-worlds" empirical performance in the stochastic, adversarial, and non-stationary environments. And we illustrate how these principles can be used in linear bandits, convex bandits, and reinforcement learning.

The Bellman-Ford algorithm is a basic primitive for computing single source shortest paths in graphs with negative weight edges. Its running time is governed by the order the algorithm examines vertices for iterative updates on the value of their shortest path. In this work we study this problem through the lens of 'Algorithms with predictions,' and show how to leverage auxiliary information from similar instances to improve the running time. We do this by identifying the key problem of Minimum Violation Permutations, and give algorithms with strong approximation guarantees as well as formal lower bounds. We complement the theoretical analysis with an empirical evaluation, showing that this approach can lead to a significant speed up in practice.

We introduce a new mechanism for stochastic convex optimization (SCO) with user-level differential privacy guarantees. The convergence rates of this mechanism are similar to those in the prior work of Levy et al. 2021 and Narayanan et al. 2022, but with two important improvements. Our mechanism does not require any smoothness assumptions on the loss. Furthermore, our bounds are also the first where the minimum number of users needed for user-level privacy has no dependence on the dimension and only a logarithmic dependence on the desired excess error. The main idea underlying the new mechanism is to show that the optimizers of strongly convex losses have low local deletion sensitivity, along with a new output perturbation method for functions with low local deletion sensitivity, which could be of independent interest.

Graph Contrastive Learning (GCL) has recently enjoyed great success as an efficient self-supervised representation learning approach. However, the existing methods have focused on designing of contrastive modes and used data augmentation with a rigid and inefficient one-to-one sampling strategy. We adopted node neighborhoods to extend positive samplings and made avoided resorting to data augmentation to create different views. We also considered the homophily problem in Graph Neural Networks (GNNs) between the inter-class node pairs. The key novelty of our method hinged upon analyzing this GNNs problem and integrating the GCL sampling strategy with homophily discrimination, where we solved these two significant problems using one approach. We introduced a new parameterized neighbor sampling component to replace the conventional sub-optimal samplings. By keeping and updating the neighbor sets, both the positive sampling of GCL and the message passing of GNNs can be optimized. Moreover, we theoretically proved that the new method provided a lower bound of mutual information for unsupervised semantic learning, and it can also keep the lower bound with downstream tasks. In essence, our method is a new self-supervised approach, which we refer to as group discrimination, and it can make the downstream fine-tuning efficient. Our extensive empirical results demonstrate …

Recent years have witnessed a big convergence of language, vision, and multi-modal pretraining. In this work, we present mPLUG-2, a new unified paradigm with modularized design for multi-modal pretraining, which can benefit from modality collaboration while addressing the problem of modality entanglement. In contrast to predominant paradigms of solely relying on sequence-to-sequence generation or encoder-based instance discrimination, mPLUG-2 introduces a multi-module composition network by sharing common universal modules for modality collaboration and disentangling different modality modules to deal with modality entanglement. It is flexible to select different modules for different understanding and generation tasks across all modalities including text, image, and video. Empirical study shows that mPLUG-2 achieves state-of-the-art or competitive results on a broad range of over 30 downstream tasks, spanning multi-modal tasks of image-text and video-text understanding and generation, and uni-modal tasks of text-only, image-only, and video-only understanding. Notably, mPLUG-2 shows new state-of-the-art results of 48.0 top-1 accuracy and 80.3 CIDEr on the challenging MSRVTT video QA and video caption tasks with a far smaller model size and data scale. It also demonstrates strong zero-shot transferability on vision-language and video-language tasks. Code and models will be released in https://github.com/X-PLUG/mPLUG-2.

Coordinate denoising is a promising 3D molecular pre-training method, which has achieved remarkable performance in various downstream drug discovery tasks. Theoretically, the objective is equivalent to learning the force field, which is revealed helpful for downstream tasks. Nevertheless, there are two challenges for coordinate denoising to learn an effective force field, i.e. low coverage samples and isotropic force field. The underlying reason is that molecular distributions assumed by existing denoising methods fail to capture the anisotropic characteristic of molecules. To tackle these challenges, we propose a novel hybrid noise strategy, including noises on both dihedral angel and coordinate. However, denoising such hybrid noise in a traditional way is no more equivalent to learning the force field. Through theoretical deductions, we find that the problem is caused by the dependency of the input conformation for covariance. To this end, we propose to decouple the two types of noise and design a novel fractional denoising method (Frad), which only denoises the latter coordinate part. In this way, Frad enjoys both the merits of sampling more low-energy structures and the force field equivalence. Extensive experiments show the effectiveness of Frad in molecule representation, with a new state-of-the-art on 9 out of 12 tasks …

Research on prompting has shown excellent performance with little or even no supervised training across many tasks. However, prompting for machine translation is still under-explored in the literature. We fill this gap by offering a systematic study on prompting strategies for translation, examining various factors for prompt template and demonstration example selection. We further explore the use of monolingual data and the feasibility of cross-lingual, cross-domain, and sentence-to-document transfer learning in prompting. Extensive experiments with GLM-130B (Zeng et al., 2022) as the testbed show that 1) the number and the quality of prompt examples matter, where using suboptimal examples degenerates translation; 2) several features of prompt examples, such as semantic similarity, show significant Spearman correlation with their prompting performance; yet, none of the correlations are strong enough; 3) using pseudo parallel prompt examples constructed from monolingual data via zero-shot prompting could improve translation; and 4) improved performance is achievable by transferring knowledge from prompt examples selected in other settings. We finally provide an analysis on the model outputs and discuss several problems that prompting still suffers from.

We consider the problem of performing Bayesian inference in probabilistic models where observations are accompanied by uncertainty, referred to as "uncertain evidence.'' We explore how to interpret uncertain evidence, and by extension the importance of proper interpretation as it pertains to inference about latent variables. We consider a recently-proposed method "distributional evidence'' as well as revisit two older methods: Jeffrey's rule and virtual evidence. We devise guidelines on how to account for uncertain evidence and we provide new insights, particularly regarding consistency. To showcase the impact of different interpretations of the same uncertain evidence, we carry out experiments in which one interpretation is defined as "correct.'' We then compare inference results from each different interpretation illustrating the importance of careful consideration of uncertain evidence.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

When launching a new product, historical sales data is often not available, leaving price as a crucial experimental instrument for sellers to gauge market response. When designing pricing experiments, there are three fundamental objectives: estimating the causal effect of price (i.e., price elasticity), maximizing the expected revenue through the experiment, and controlling the tail risk suffering from a very huge loss. In this paper, we reveal the relationship among such three objectives. Under a linear structural model, we investigate the trade-offs between causal inference and expected revenue maximization, as well as between expected revenue maximization and tail risk control. Furthermore, we propose an optimal pricing experimental design, which can flexibly adapt to different desired levels of trade-offs. Through the optimal design, we also explore the relationship between causal inference and tail risk control.

Stochastic partial observability poses a major challenge for decentralized coordination in multi-agent reinforcement learning but is largely neglected in state-of-the-art research due to a strong focus on state-based centralized training for decentralized execution (CTDE) and benchmarks that lack sufficient stochasticity like StarCraft Multi-Agent Challenge (SMAC). In this paper, we propose Attention-based Embeddings of Recurrence In multi-Agent Learning (AERIAL) to approximate value functions under stochastic partial observability. AERIAL replaces the true state with a learned representation of multi-agent recurrence, considering more accurate information about decentralized agent decisions than state-based CTDE. We then introduce MessySMAC, a modified version of SMAC with stochastic observations and higher variance in initial states, to provide a more general and configurable benchmark regarding stochastic partial observability. We evaluate AERIAL in Dec-Tiger as well as in a variety of SMAC and MessySMAC maps, and compare the results with state-based CTDE. Furthermore, we evaluate the robustness of AERIAL and state-based CTDE against various stochasticity configurations in MessySMAC.

Learning accurate predictive models of real-world dynamic phenomena (e.g., climate, biological) remains a challenging task. One key issue is that the data generated by both natural and artificial processes often comprise time series that are irregularly sampled and/or contain missing observations. In this work, we propose the Neural Continuous-Discrete State Space Model (NCDSSM) for continuous-time modeling of time series through discrete-time observations. NCDSSM employs auxiliary variables to disentangle recognition from dynamics, thus requiring amortized inference only for the auxiliary variables. Leveraging techniques from continuous-discrete filtering theory, we demonstrate how to perform accurate Bayesian inference for the dynamic states. We propose three flexible parameterizations of the latent dynamics and an efficient training objective that marginalizes the dynamic states during inference. Empirical results on multiple benchmark datasets across various domains show improved imputation and forecasting performance of NCDSSM over existing models.

In a vertical federated learning (VFL) system consisting of a central server and many distributed clients, the training data are vertically partitioned such that different features are privately stored on different clients. The problem of split VFL is to train a model split between the server and the clients. This paper aims to address two major challenges in split VFL: 1) performance degradation due to straggling clients during training; and 2) data and model privacy leakage from clients' uploaded data embeddings. We propose FedVS to simultaneously address these two challenges. The key idea of FedVS is to design secret sharing schemes for the local data and models, such that information-theoretical privacy against colluding clients and curious server is guaranteed, and the aggregation of all clients' embeddings is reconstructed losslessly, via decrypting computation shares from the non-straggling clients. Extensive experiments on various types of VFL datasets (including tabular, CV, and multi-view) demonstrate the universal advantages of FedVS in straggler mitigation and privacy protection over baseline protocols.

We propose a new dataset distillation algorithm using reparameterization and convexification of implicit gradients (RCIG), that substantially improves the state-of-the-art. To this end, we first formulate dataset distillation as a bi-level optimization problem. Then, we show how implicit gradients can be effectively used to compute meta-gradient updates. We further equip the algorithm with a convexified approximation that corresponds to learning on top of a frozen finite-width neural tangent kernel. Finally, we improve bias in implicit gradients by parameterizing the neural network to enable analytical computation of final-layer parameters given the body parameters. RCIG establishes the new state-of-the-art on a diverse series of dataset distillation tasks. Notably, with one image per class, on resized ImageNet, RCIG sees on average a 108% improvement over the previous state-of-the-art distillation algorithm. Similarly, we observed a 66% gain over SOTA on Tiny-ImageNet and 37% on CIFAR-100.

Federated machine unlearning (FMU) aims to remove the influence of a specified subset of training data upon request from a trained federated learning model. Despite achieving remarkable performance, existing FMU techniques suffer from inefficiency due to two sequential operations of training and retraining/unlearning on large-scale datasets. Our prior study, PCMU, was proposed to improve the efficiency of centralized machine unlearning (CMU) with certified guarantees, by simultaneously executing the training and unlearning operations. This paper proposes a fast FMU algorithm, FFMU, for improving the FMU efficiency while maintaining the unlearning quality. The PCMU method is leveraged to train a local machine learning (MU) model on each edge device. We propose to employ nonlinear functional analysis techniques to refine the local MU models as output functions of a Nemytskii operator. We conduct theoretical analysis to derive that the Nemytskii operator has a global Lipschitz constant, which allows us to bound the difference between two MU models regarding the distance between their gradients. Based on the Nemytskii operator and average smooth local gradients, the global MU model on the server is guaranteed to achieve close performance to each local MU model with the certified guarantees.

In Multi-Task Learning (MTL), tasks may compete and limit the performance achieved on each other, rather than guiding the optimization to a solution, superior to all its single-task trained counterparts. Since there is often not a unique solution optimal for all tasks, practitioners have to balance tradeoffs between tasks' performance, and resort to optimality in the Pareto sense. Most MTL methodologies either completely neglect this aspect, and instead of aiming at learning a Pareto Front, produce one solution predefined by their optimization schemes, or produce diverse but discrete solutions. Recent approaches parameterize the Pareto Front via neural networks, leading to complex mappings from tradeoff to objective space. In this paper, we conjecture that the Pareto Front admits a linear parameterization in parameter space, which leads us to propose Pareto Manifold Learning, an ensembling method in weight space. Our approach produces a continuous Pareto Front in a single training run, that allows to modulate the performance on each task during inference. Experiments on multi-task learning benchmarks, ranging from image classification to tabular datasets and scene understanding, show that Pareto Manifold Learning outperforms state-of-the-art single-point algorithms, while learning a better Pareto parameterization than multi-point baselines.

Training practical agents usually involve offline and online reinforcement learning (RL) to balance the policy's performance and interaction costs. In particular, online fine-tuning has become a commonly used method to correct the erroneous estimates of out-of-distribution data learned in the offline training phase. However, even limited online interactions can be inaccessible or catastrophic for high-stake scenarios like healthcare and autonomous driving. In this work, we introduce an interaction-free training scheme dubbed Offline-with-Action-Preferences (OAP). The main insight is that, compared to online fine-tuning, querying the preferences between pre-collected and learned actions can be equally or even more helpful to the erroneous estimate problem. By adaptively encouraging or suppressing policy constraint according to action preferences, OAP could distinguish overestimation from beneficial policy improvement and thus attains a more accurate evaluation of unseen data. Theoretically, we prove a lower bound of the behavior policy's performance improvement brought by OAP. Moreover, comprehensive experiments on the D4RL benchmark and state-of-the-art algorithms demonstrate that OAP yields higher (29% on average) scores, especially on challenging AntMaze tasks (98% higher).

Extreme classification (XC) involves predicting over large numbers of classes (thousands to millions), with real-world applications like news article classification and e-commerce product tagging. The zero-shot version of this task requires generalization to novel classes without additional supervision. In this paper, we develop SemSup-XC, a model that achieves state-of-the-art zero-shot and few-shot performance on three XC datasets derived from legal, e-commerce, and Wikipedia data. To develop SemSup-XC, we use automatically collected semantic class descriptions to represent classes and facilitate generalization through a novel hybrid matching module that matches input instances to class descriptions using a combination of semantic and lexical similarity. Trained with contrastive learning, SemSup-XC significantly outperforms baselines and establishes state-of-the-art performance on all three datasets considered, gaining up to 12 precision points on zero-shot and more than 10 precision points on one-shot tests, with similar gains for recall@10. Our ablation studies highlight the relative importance of our hybrid matching module and automatically collected class descriptions.

Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise to accelerate computational chemistry applications. Unfortunately, despite low in-distribution (ID) errors, such GNNs might be horribly wrong for out-of-distribution (OOD) samples. Uncertainty estimation (UE) may aid in such situations by communicating the model's certainty about its prediction. Here, we take a closer look at the problem and identify six key desiderata for UE in molecular force fields, three 'physics-informed' and three 'application-focused' ones. To overview the field, we survey existing methods from the field of UE and analyze how they fit to the set desiderata. By our analysis, we conclude that none of the previous works satisfies all criteria. To fill this gap, we propose Localized Neural Kernel (LNK) a Gaussian Process (GP)-based extension to existing GNNs satisfying the desiderata. In our extensive experimental evaluation, we test four different UE with three different backbones across two datasets. In out-of-equilibrium detection, we find LNK yielding up to 2.5 and 2.1 times lower errors in terms of AUC-ROC score than dropout or evidential regression-based methods while maintaining high predictive performance.

Understanding geometric properties of the latent spaces of natural language processing models allows the manipulation of these properties for improved performance on downstream tasks. One such property is the amount of data spread in a model's latent space, or how fully the available latent space is being used. We demonstrate that the commonly used measures of data spread, average cosine similarity and a partition function min/max ratio I(V), do not provide reliable metrics to compare the use of latent space across data distributions. We propose and examine six alternative measures of data spread, all of which improve over these current metrics when applied to seven synthetic data distributions. Of our proposed measures, we recommend one principal component-based measure and one entropy-based measure that provide reliable, relative measures of spread and can be used to compare models of different sizes and dimensionalities.

When users can benefit from certain predictive outcomes, they may be prone to act to achieve those outcome, e.g., by strategically modifying their features. The goal in strategic classification is therefore to train predictive models that are robust to such behavior. However, the conventional framework assumes that changing features does not change actual outcomes, which depicts users as "gaming" the system. Here we remove this assumption, and study learning in a causal strategic setting where true outcomes do change. Focusing on accuracy as our primary objective, we show how strategic behavior and causal effects underlie two complementing forms of distribution shift. We characterize these shifts, and propose a learning algorithm that balances between these two forces and over time, and permits end-to-end training. Experiments on synthetic and semi-synthetic data demonstrate the utility of our approach.

Efficient numerical solvers for partial differential equations empower science and engineering. One commonly employed numerical solver is the preconditioned conjugate gradient (PCG) algorithm, whose performance is largely affected by the preconditioner quality. However, designing high-performing preconditioner with traditional numerical methods is highly non-trivial, often requiring problem-specific knowledge and meticulous matrix operations. We present a new method that leverages learning-based approach to obtain an approximate matrix factorization to the system matrix to be used as a preconditioner in the context of PCG solvers. Our high-level intuition comes from the shared property between preconditioners and network-based PDE solvers that excels at obtaining approximate solutions at a low computational cost. Such observation motivates us to represent preconditioners as graph neural networks (GNNs). In addition, we propose a new loss function that rewrites traditional preconditioner metrics to incorporate inductive bias from PDE data distributions, enabling effective training of high-performing preconditioners. We conduct extensive experiments to demonstrate the efficacy and generalizability of our proposed approach on solving various 2D and 3D linear second-order PDEs.

Many learning algorithms used as normative models in neuroscience or as candidate approaches for learning on neuromorphic chips learn by contrasting one set of network states with another. These Contrastive Learning (CL) algorithms are traditionally implemented with rigid, temporally non-local, and periodic learning dynamics, that could limit the range of physical systems capable of harnessing CL. In this study, we build on recent work exploring how CL might be implemented by biological or neurmorphic systems and show that this form of learning can be made temporally local, and can still function even if many of the dynamical requirements of standard training procedures are relaxed. Thanks to a set of general theorems corroborated by numerical experiments across several CL models, our results provide theoretical foundations for the study and development of CL methods for biological and neuromorphic neural networks.

Many important real-world Reinforcement Learning (RL) problems involve partial observability and require policies with memory. Unfortunately, standard deep RL algorithms for partially observable settings typically condition on the full history of interactions and are notoriously difficult to train. We propose a novel deep, partially observable RL algorithm based on modelling belief states — a technique typically used when solving tabular POMDPs, but that has traditionally been difficult to apply to more complex environments. Our approach simplifies policy learning by leveraging state information at training time, that may not be available at deployment time. We do so in two ways: first, we decouple belief state modelling (via unsupervised learning) from policy optimization (via RL); and second, we propose a representation learning approach to capture a compact set of reward-relevant features of the state. Experiments demonstrate the efficacy of our approach on partially observable domains requiring information seeking and long-term memory.

Numerical simulation of non-linear partial differential equations plays a crucial role in modeling physical science and engineering phenomena, such as weather, climate, and aerodynamics. Recent Machine Learning (ML) models trained on low-resolution spatio-temporal signals have shown new promises in capturing important dynamics in high-resolution signals, under the condition that the models can effectively recover the missing details. However, this study shows that significant information is often lost in the low-resolution down-sampled features. To address such issues, we propose a new approach, namely Temporal Stencil Modeling (TSM), which combines the strengths of advanced time-series sequence modeling (with the HiPPO features) and state-of-the-art neural PDE solvers (with learnable stencil modeling). TSM aims to recover the lost information from the PDE trajectories and can be regarded as a temporal generalization of classic finite volume methods such as WENO. Our experimental results show that TSM achieves the new state-of-the-art simulation accuracy for 2-D incompressible Navier-Stokes turbulent flows: it significantly outperforms the previously reported best results by 19.9% in terms of the highly-correlated duration time, and reduces the inference latency into 80%. We also show a strong generalization ability of the proposed method to various out-of-distribution turbulent flow settings, as well as lower resolution or …

Federated Learning (FL) is a collaborative machine learning paradigm for data privacy preservation. Recently, a knowledge distillation (KD) based information sharing approach in FL, which conducts ensemble distillation on an unlabeled public dataset, has been proposed. However, despite its experimental success and usefulness, the theoretical analysis of the KD based approach has not been satisfactorily conducted. In this work, we build a theoretical foundation of the ensemble distillation framework in federated learning from the perspective of kernel ridge regression (KRR). In this end, we propose a KD based FL algorithm for KRR models which is related with some existing KD based FL algorithms, and analyze our algorithm theoretically. We show that our algorithm makes local prediction models as much powerful as the centralized KRR model (which is a KRR model trained by all of local datasets) in terms of the convergence rate of the generalization error if the unlabeled public dataset is sufficiently large. We also provide experimental results to verify our theoretical results on ensemble distillation in federated learning.

With the advance of language models, privacy protection is receiving more attention. Training data extraction is therefore of great importance, as it can serve as a potential tool to assess privacy leakage. However, due to the difficulty of this task, most of the existing methods are proof-of-concept and still not effective enough. In this paper, we investigate and benchmark tricks for improving training data extraction using a publicly available dataset. Because most existing extraction methods use a pipeline of generating-then-ranking, i.e., generating text candidates as potential training data and then ranking them based on specific criteria, our research focuses on the tricks for both text generation (e.g., sampling strategy) and text ranking (e.g., token-level criteria). The experimental results show that several previously overlooked tricks can be crucial to the success of training data extraction. Based on the GPT-Neo 1.3B evaluation results, our proposed tricks outperform the baseline by a large margin in most cases, providing a much stronger baseline for future research. The code is available at https://github.com/weichen-yu/LM-Extraction.

Latent variable models (LVMs) with discrete compositional latents are an important but challenging setting due to a combinatorially large number of possible configurations of the latents. A key tradeoff in modeling the posteriors over latents is between expressivity and tractable optimization. For algorithms based on expectation-maximization (EM), the E-step is often intractable without restrictive approximations to the posterior. We propose the use of GFlowNets, algorithms for sampling from an unnormalized density by learning a stochastic policy for sequential construction of samples, for this intractable E-step. By training GFlowNets to sample from the posterior over latents, we take advantage of their strengths as amortized variational inference algorithms for complex distributions over discrete structures. Our approach, GFlowNet-EM, enables the training of expressive LVMs with discrete compositional latents, as shown by experiments on non-context-free grammar induction and on images using discrete variational autoencoders (VAEs) without conditional independence enforced in the encoder.

In this study, we propose Shortcut Fine-Tuning (SFT), a new approach for addressing the challenge of fast sampling of pretrained Denoising Diffusion Probabilistic Models (DDPMs). SFT advocates for the fine-tuning of DDPM samplers through the direct minimization of Integral Probability Metrics (IPM), instead of learning the backward diffusion process. This enables samplers to discover an alternative and more efficient sampling shortcut, deviating from the backward diffusion process. Inspired by a control perspective, we propose a new algorithm SFT-PG: Shortcut Fine-Tuning with Policy Gradient, and prove that under certain assumptions, gradient descent of diffusion models with respect to IPM is equivalent to performing policy gradient. To our best knowledge, this is the first attempt to utilize reinforcement learning (RL) methods to train diffusion models. Through empirical evaluation, we demonstrate that our fine-tuning method can further enhance existing fast DDPM samplers, resulting in sample quality comparable to or even surpassing that of the full-step model across various datasets.

We propose a novel approach to addressing two fundamental challenges in Model-based Reinforcement Learning (MBRL): the computational expense of repeatedly finding a good policy in the learned model, and the objective mismatch between model fitting and policy computation. Our "lazy" method leverages a novel unified objective, Performance Difference via Advantage in Model, to capture the performance difference between the learned policy and expert policy under the true dynamics. This objective demonstrates that optimizing the expected policy advantage in the learned model under an exploration distribution is sufficient for policy computation, resulting in a significant boost in computational efficiency compared to traditional planning methods. Additionally, the unified objective uses a value moment matching term for model fitting, which is aligned with the model's usage during policy computation. We present two no-regret algorithms to optimize the proposed objective, and demonstrate their statistical and computational gains compared to existing MBRL methods through simulated benchmarks.

Mediation analysis learns the causal effect transmitted via mediator variables between treatments and outcomes, and receives increasing attention in various scientific domains to elucidate causal relations. Most existing works focus on point-exposure studies where each subject only receives one treatment at a single time point. However, there are a number of applications (e.g., mobile health) where the treatments are sequentially assigned over time and the dynamic mediation effects are of primary interest. Proposing a reinforcement learning (RL) framework, we are the first to evaluate dynamic mediation effects in settings with infinite horizons. We decompose the average treatment effect into an immediate direct effect, an immediate mediation effect, a delayed direct effect, and a delayed mediation effect. Upon the identification of each effect component, we further develop robust and semi-parametrically efficient estimators under the RL framework to infer these causal effects. The superior performance of the proposed method is demonstrated through extensive numerical studies, theoretical results, and an analysis of a mobile health dataset. A Python implementation of the proposed procedure is available at https://github.com/linlinlin97/MediationRL.

We explore algorithms to select actions in the causal bandit setting where the learner can choose to intervene on a set of random variables related by a causal graph, and the learner sequentially chooses interventions and observes a sample from the interventional distribution. The learner's goal is to quickly find the intervention, among all interventions on observable variables, that maximizes the expectation of an outcome variable. We depart from previous literature by assuming no knowledge of the causal graph except that latent confounders between the outcome and its ancestors are not present. We first show that the unknown graph problem can be exponentially hard in the parents of the outcome. To remedy this, we adopt an additional additive assumption on the outcome which allows us to solve the problem by casting it as an additive combinatorial linear bandit problem with full-bandit feedback. We propose a novel action-elimination algorithm for this setting, show how to apply this algorithm to the causal bandit problem, provide sample complexity bounds, and empirically validate our findings on a suite of randomly generated causal models, effectively showing that one does not need to explicitly learn the parents of the outcome to identify the best intervention.

In reinforcement learning, the advantage function is critical for policy improvement, but is often extracted from a learned Q-function. A natural question is: Why not learn the advantage function directly? In this work, we introduce VA-learning, which directly learns advantage function and value function using bootstrapping, without explicit reference to Q-functions. VA-learning learns off-policy and enjoys similar theoretical guarantees as Q-learning. Thanks to the direct learning of advantage function and value function, VA-learning improves the sample efficiency over Q-learning both in tabular implementations and deep RL agents on Atari-57 games. We also identify a close connection between VA-learning and the dueling architecture, which partially explains why a simple architectural change to DQN agents tends to improve performance.

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no corresponding bond solution for the temporally generated atoms as their locations are generated without considering potential bonds. We define this problem as the atom-bond inconsistency problem and claim it is the main reason for current approaches to generating unrealistic 3D molecules. To overcome this problem, we propose a new diffusion model called MolDiff which can generate atoms and bonds simultaneously while still maintaining their consistency by explicitly modeling the dependence between their relationships. We evaluated the generation ability of our proposed model and the quality of the generated molecules using criteria related to both geometry and chemical properties. The empirical studies showed that our model outperforms previous approaches, achieving a three-fold improvement in success rate and generating molecules with significantly better quality.

Learning to denoise has emerged as a prominent paradigm to design state-of-the-art deep generative models for natural images. How to use it to model the distributions of both continuous real-valued data and categorical data has been well studied in recently proposed diffusion models. However, it is found in this paper to have limited ability in modeling some other types of data, such as count and non-negative continuous data, that are often highly sparse, skewed, heavy-tailed, and/or overdispersed. To this end, we propose learning to jump as a general recipe for generative modeling of various types of data. Using a forward count thinning process to construct learning objectives to train a deep neural network, it employs a reverse count thickening process to iteratively refine its generation through that network. We demonstrate when learning to jump is expected to perform comparably to learning to denoise, and when it is expected to perform better. For example, learning to jump is recommended when the training data is non-negative and exhibits strong sparsity, skewness, heavy-tailedness, and/or heterogeneity.

A hallmark of biological neural networks, which distinguishes them from their artificial counterparts, is the high degree of sparsity in their activations. This discrepancy raises three questions our work helps to answer: (i) Why are biological networks so sparse? (ii) What are the benefits of this sparsity? (iii) How can these benefits be utilized by deep learning models? Our answers to all of these questions center around training networks to handle random noise. Surprisingly, we discover that noisy training introduces three implicit loss terms that result in sparsely firing neurons specializing to high variance features of the dataset. When trained to reconstruct noisy-CIFAR10, neurons learn biological receptive fields. More broadly, noisy training presents a new approach to potentially increase model interpretability with additional benefits to robustness and computational efficiency.

Model-Based Reinforcement Learning (RL) is widely believed to have the potential to improve sample efficiency by allowing an agent to synthesize large amounts of imagined experience. Experience Replay (ER) can be considered a simple kind of model, which has proved effective at improving the stability and efficiency of deep RL. In principle, a learned parametric model could improve on ER by generalizing from real experience to augment the dataset with additional plausible experience. However, given that learned value functions can also generalize, it is not immediately obvious why model generalization should be better. Here, we provide theoretical and empirical insight into when, and how, we can expect data generated by a learned model to be useful. First, we provide a simple theorem motivating how learning a model as an intermediate step can narrow down the set of possible value functions more than learning a value function directly from data using the Bellman equation. Second, we provide an illustrative example showing empirically how a similar effect occurs in a more concrete setting with neural network function approximation. Finally, we provide extensive experiments showing the benefit of model-based learning for online RL in environments with combinatorial complexity, but factored structure that allows …

Learning agent behaviors from observational data has shown to improve our understanding of their decision-making processes, advancing our ability to explain their interactions with the environment and other agents. While multiple learning techniques have been proposed in the literature, there is one particular setting that has not been explored yet: multi agent systems where agent identities remain anonymous. For instance, in financial markets labeled data that identifies market participant strategies is typically proprietary, and only the anonymous state-action pairs that result from the interaction of multiple market participants are publicly available. As a result, sequences of agent actions are not observable, restricting the applicability of existing work. In this paper, we propose a Policy Clustering algorithm, called K-SHAP, that learns to group anonymous state-action pairs according to the agent policies. We frame the problem as an Imitation Learning (IL) task, and we learn a world-policy able to mimic all the agent behaviors upon different environmental states. We leverage the world-policy to explain each anonymous observation through an additive feature attribution method called SHAP (SHapley Additive exPlanations). Finally, by clustering the explanations we show that we are able to identify different agent policies and group observations accordingly. We evaluate our approach …

Data is pooled across entities (individuals or enterprises) to create machine learning models, and sometimes, the entities that contribute the data also benefit from the models. Consider for instance a recommender system (e.g. Spotify, Instagram or YouTube), a health care app that predicts the risk for some disease, or a service built by pooling data across enterprises. In this work we propose a framework to study this value exchange, i.e., we model and measure contributions (outflows), benefits (inflows) and the balance between contributions and benefits (the degree of reciprocity). We show theoretically, and via experiments that under certain distributional assumptions, some classes of models are approximately reciprocal. These results only scratch the surface; we conclude with several open directions.

For infinite action contextual bandits, smoothed regret and reduction to regression results in state-of-the-art online performance with computational cost independent of the action set: unfortunately, the resulting data exhaust does not have well-defined importance-weights. This frustrates the execution of downstream data science processes such as offline model selection. In this paper we describe an online algorithm with an equivalent smoothed regret guarantee, but which generates well-defined importance weights: in exchange, the online computational cost increases, but only to order smoothness (i.e., still independent of the action set). This removes a key obstacle to adoption of smoothed regret in production scenarios.

We here present a stepping stone towards a deeper understanding of convolutional neural networks (CNNs) in the form of a theory of learning in linear CNNs. Through analyzing the gradient descent equations, we discover that the evolution of the network during training is determined by the interplay between the dataset structure and the convolutional network structure. We show that linear CNNs discover the statistical structure of the dataset with non-linear, ordered, stage-like transitions, and that the speed of discovery changes depending on the relationship between the dataset and the convolutional network structure. Moreover, we find that this interplay lies at the heart of what we call the "dominant frequency bias", where linear CNNs arrive at these discoveries using only the dominant frequencies of the different structural parts present in the dataset. We furthermore provide experiments that show how our theory relates to deep, non-linear CNNs used in practice. Our findings shed new light on the inner working of CNNs, and can help explain their shortcut learning and their tendency to rely on texture instead of shape.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of …

A quantum neural network (QNN) is a parameterized mapping efficiently implementable on near-term Noisy Intermediate-Scale Quantum (NISQ) computers. It can be used for supervised learning when combined with classical gradient-based optimizers. Despite the existing empirical and theoretical investigations, the convergence of QNN training is not fully understood. Inspired by the success of the neural tangent kernels (NTKs) in probing into the dynamics of classical neural networks, a recent line of works proposes to study over-parameterized QNNs by examining a quantum version of tangent kernels. In this work, we study the dynamics of QNNs and show that contrary to popular belief it is qualitatively different from that of any kernel regression: due to the unitarity of quantum operations, there is a non-negligible deviation from the tangent kernel regression derived at the random initialization. As a result of the deviation, we prove the at-most sublinear convergence for QNNs with Pauli measurements, which is beyond the explanatory power of any kernel regression dynamics. We then present the actual dynamics of QNNs in the limit of over-parameterization. The new dynamics capture the change of convergence rate during training and implies that the range of measurements is crucial to the fast QNN convergence.

Slot attention has shown remarkable object-centric representation learning performance in computer vision tasks without requiring any supervision. Despite its object-centric binding ability brought by compositional modelling, as a deterministic module, slot attention lacks the ability to generate novel scenes. In this paper, we propose the Slot-VAE, a generative model that integrates slot attention with the hierarchical VAE framework for object-centric structured scene generation. For each image, the model simultaneously infers a global scene representation to capture high-level scene structure and object-centric slot representations to embed individual object components. During generation, slot representations are generated from the global scene representation to ensure coherent scene structures. Our extensive evaluation of the scene generation ability indicates that Slot-VAE outperforms slot representation-based generative baselines in terms of sample quality and scene structure accuracy.

Although graph neural networks (GNNs) have achieved impressive achievements in graph classification, they often need abundant task-specific labels, which could be extensively costly to acquire. A credible solution is to explore additional labeled graphs to enhance unsupervised learning on the target domain. However, how to apply GNNs to domain adaptation remains unsolved owing to the insufficient exploration of graph topology and the significant domain discrepancy. In this paper, we propose Coupled Contrastive Graph Representation Learning (CoCo), which extracts the topological information from coupled learning branches and reduces the domain discrepancy with coupled contrastive learning. CoCo contains a graph convolutional network branch and a hierarchical graph kernel network branch, which explore graph topology in implicit and explicit manners. Besides, we incorporate coupled branches into a holistic multi-view contrastive learning framework, which not only incorporates graph representations learned from complementary views for enhanced understanding, but also encourages the similarity between cross-domain example pairs with the same semantics for domain alignment. Extensive experiments on popular datasets show that our CoCo outperforms these competing baselines in different settings generally.

Large deep learning models have achieved state-of-the-art performance across various natural language processing (NLP) tasks and demonstrated remarkable few-shot learning performance. However, training them is often challenging and resource-intensive. In this paper, we study an efficient approach to train language models using few-shot learners. We show that, by leveraging the fast learning nature of few-shot learners, one can train language models efficiently in a stagewise manner. Our main insight is that stacking a good few-shot learner on a good small language model provides a good initializer for a larger language model. Using this insight and building upon progressive stacking approaches, we develop novel approaches for training such networks in a stagewise manner. Furthermore, we also provide a theoretical framework and accompanying empirical studies to support our insights, thereby creating a theoretical foundation for progressive stacking. Finally, we provide empirical results to demonstrate the effectiveness of our approach in reducing the training time of few-shot learners.

The learnware paradigm aims to build a learnware market containing numerous learnwares, each of which is a well-performing machine learning model with a corresponding specification to describe its functionality so that future users can identify useful models for reuse according to their own requirements. With the learnware paradigm, model developers can spontaneously submit models to the market without leaking data privacy, and users can leverage models in the market to accomplish different machine learning tasks without having to build models from scratch. Recent studies have attempted to realize the model specification through Reduced Kernel Mean Embedding (RKME). In this paper, we make an attempt to improve the effectiveness of RKME specification for heterogeneous label spaces, where the learnware market does not contain a model that has the same label space as the user's task, by considering a class-specific model specification explicitly, along with a class-wise learnware identification method. Both theoretical and empirical analyses show that our proposal can quickly and accurately find useful learnwares that satisfy users' requirements. Moreover, we find that for a specific task, reusing a small model identified via the specification performs better than directly reusing a pre-trained generic big model.

This paper focuses on continual meta-learning, where few-shot tasks are heterogeneous and sequentially available. Recent works use a mixture model for meta-knowledge to deal with the heterogeneity. However, these methods suffer from parameter inefficiency caused by two reasons: (1) the underlying assumption of mutual exclusiveness among mixture components hinders sharing meta-knowledge across heterogeneous tasks. (2) they only allow increasing mixture components and cannot adaptively filter out redundant components. In this paper, we propose an Adaptive Compositional Continual Meta-Learning (ACML) algorithm, which employs a compositional premise to associate a task with a subset of mixture components, allowing meta-knowledge sharing among heterogeneous tasks. Moreover, to adaptively adjust the number of mixture components, we propose a component sparsification method based on evidential theory to filter out redundant components. Experimental results show ACML outperforms strong baselines, showing the effectiveness of our compositional meta-knowledge, and confirming that ACML can adaptively learn meta-knowledge.

Joint representation learning over multi-sourced knowledge graphs (KGs) yields transferable and expressive embeddings that improve downstream tasks. Entity alignment (EA) is a critical step in this process. Despite recent considerable research progress in embedding-based EA, how it works remains to be explored. In this paper, we provide a similarity flooding perspective to explain existing translation-based and aggregation-based EA models. We prove that the embedding learning process of these models actually seeks a fixpoint of pairwise similarities between entities. We also provide experimental evidence to support our theoretical analysis. We propose two simple but effective methods inspired by the fixpoint computation in similarity flooding, and demonstrate their effectiveness on benchmark datasets. Our work bridges the gap between recent embedding-based models and the conventional similarity flooding algorithm. It would improve our understanding of and increase our faith in embedding-based EA.

Research in the field of hyperparameter optimization (HPO) has been greatly accelerated by existing HPO benchmarks. Nonetheless, existing efforts in benchmarking all focus on HPO for traditional learning paradigms while ignoring federated learning (FL), a promising paradigm for collaboratively learning models from dispersed data. In this paper, we first identify some uniqueness of federated hyperparameter optimization (FedHPO) from various aspects, showing that existing HPO benchmarks no longer satisfy the need to study FedHPO methods. To facilitate the research of FedHPO, we propose and implement a benchmark suite FedHPO-Bench that incorporates comprehensive FedHPO problems, enables flexible customization of the function evaluations, and eases continuing extensions. We conduct extensive experiments based on FedHPO-Bench to provide the community with more insights into FedHPO. We open-sourced FedHPO-Bench at https://github.com/alibaba/FederatedScope/tree/master/benchmark/FedHPOBench.

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that they are restricted to discrete spaces. We present a theory for generalized GFlowNets, which encompasses both existing discrete GFlowNets and ones with continuous or hybrid state spaces, and perform experiments with two goals in mind. First, we illustrate critical points of the theory and the importance of various assumptions. Second, we empirically demonstrate how observations about discrete GFlowNets transfer to the continuous case and show strong results compared to non-GFlowNet baselines on several previously studied tasks. This work greatly widens the perspectives for the application of GFlowNets in probabilistic inference and various modeling settings.

Understanding the gradient variance of black-box variational inference (BBVI) is a crucial step for establishing its convergence and developing algorithmic improvements. However, existing studies have yet to show that the gradient variance of BBVI satisfies the conditions used to study the convergence of stochastic gradient descent (SGD), the workhorse of BBVI. In this work, we show that BBVI satisfies a matching bound corresponding to the ABC condition used in the SGD literature when applied to smooth and quadratically-growing log-likelihoods. Our results generalize to nonlinear covariance parameterizations widely used in the practice of BBVI. Furthermore, we show that the variance of the mean-field parameterization has provably superior dimensional dependence.

Reinforcement learning (RL) is a powerful technique that allows an autonomous agent to learn an optimal policy to maximize the expected return. The optimality of various RL algorithms relies on the stationarity assumption, which requires time-invariant state transition and reward functions. However, deviations from stationarity over extended periods often occur in real-world applications like robotics control, health care and digital marketing, resulting in suboptimal policies learned under stationary assumptions. In this paper, we propose a model-based doubly robust procedure for testing the stationarity assumption and detecting change points in offline RL settings with certain degree of homogeneity. Our proposed testing procedure is robust to model misspecifications and can effectively control type-I error while achieving high statistical power, especially in high-dimensional settings. Extensive comparative simulations and a real-world interventional mobile health example illustrate the advantages of our method in detecting change points and optimizing long-term rewards in high-dimensional, non-stationary environments.

In personalized federated learning (PFL), multiple clients train customized models to fulfill their personal objectives, which, however, are prone to overfitting to local data due to the heterogeneity and scarcity of local data. To address this, we propose from the information-theoretic perspective a personalized federated learning framework based on the common representation learned across clients, named FedCR. Specifically, we introduce to the local client update a regularizer that aims at minimizing the discrepancy between local and global conditional mutual information (CMI), such that clients are encouraged to learn and exploit the common representation. Upon this, each client learns individually a customized predictor (head), while the extractor (body) remains to be aggregated by the server. Our CMI regularizer leads to a theoretically sound alignment between the local and global stochastic feature distributions in terms of their Kullback-Leibler (KL) divergence. More importantly, by modeling the global joint feature distribution as a product of multiple local feature distributions, clients can efficiently extract diverse information from the global data but without need of the raw data from other clients. We further show that noise injection via feature alignment and ensemble of local predictors in FedCR would help enhance its generalization capability. Experiments on benchmark …

Auxiliary learning is an effective method for enhancing the generalization capabilities of trained models, particularly when dealing with small datasets. However, this approach may present several difficulties: (i) optimizing multiple objectives can be more challenging, and (ii) how to balance the auxiliary tasks to best assist the main task is unclear. In this work, we propose a novel approach, named AuxiNash, for balancing tasks in auxiliary learning by formalizing the problem as generalized bargaining game with asymmetric task bargaining power. Furthermore, we describe an efficient procedure for learning the bargaining power of tasks based on their contribution to the performance of the main task and derive theoretical guarantees for its convergence. Finally, we evaluate AuxiNash on multiple multi-task benchmarks and find that it consistently outperforms competing methods.

Exploiting partial first-order information in a cyclic way is arguably the most natural strategy to obtain scalable first-order methods. However, despite their wide use in practice, cyclic schemes are far less understood from a theoretical perspective than their randomized counterparts. Motivated by a recent success in analyzing an extrapolated cyclic scheme for generalized variational inequalities, we propose an Accelerated Cyclic Coordinate Dual Averaging with Extrapolation (A-CODER) method for composite convex optimization, where the objective function can be expressed as the sum of a smooth convex function accessible via a gradient oracle and a convex, possibly nonsmooth, function accessible via a proximal oracle. We show that A-CODER attains the optimal convergence rate with improved dependence on the number of blocks compared to prior work. Furthermore, for the setting where the smooth component of the objective function is expressible in a finite sum form, we introduce a variance-reduced variant of A-CODER, VR-A-CODER, with state-of-the-art complexity guarantees. Finally, we demonstrate the effectiveness of our algorithms through numerical experiments.

We study the problem of efficiently generating differentially private synthetic data that approximate the statistical properties of an underlying sensitive dataset. In recent years, there has been a growing line of work that approaches this problem using first-order optimization techniques. However, such techniques are restricted to optimizing differentiable objectives only, severely limiting the types of analyses that can be conducted. For example, first-order mechanisms have been primarily successful in approximating statistical queries only in the form of marginals for discrete data domains. In some cases, one can circumvent such issues by relaxing the task's objective to maintain differentiability. However, even when possible, these approaches impose a fundamental limitation in which modifications to the minimization problem become additional sources of error. Therefore, we propose Private-GSD, a private genetic algorithm based on zeroth-order optimization heuristics that do not require modifying the original objective; thus, it avoids the aforementioned limitations of first-order optimization. We demonstrate empirically that on data with both discrete and real-valued attributes, Private-GSD outperforms the state-of-the-art methods on non-differential queries while matching accuracy in approximating differentiable ones.

AdaBoost is a classic boosting algorithm for combining multiple inaccurate classifiers produced by a weak learner, to produce a strong learner with arbitrarily high accuracy when given enough training data. Determining the optimal number of samples necessary to obtain a given accuracy of the strong learner, is a basic learning theoretic question. Larsen and Ritzert (NeurIPS'22) recently presented the first provably optimal weak-to-strong learner. However, their algorithm is somewhat complicated and it remains an intriguing question whether the prototypical boosting algorithm AdaBoost also makes optimal use of training samples. In this work, we answer this question in the negative. Concretely, we show that the sample complexity of AdaBoost, and other classic variations thereof, are sub-optimal by at least one logarithmic factor in the desired accuracy of the strong learner.

This work aims to assess how well a model performs under distribution shifts without using labels. While recent methods study prediction confidence, this work reports prediction dispersity is another informative cue. Confidence reflects whether the individual prediction is certain; dispersity indicates how the overall predictions are distributed across all categories. Our key insight is that a well-performing model should give predictions with high confidence and high dispersity. That is, we need to consider both properties so as to make more accurate estimates. To this end, we use nuclear norm that has been shown to be effective in characterizing both properties. Extensive experiments validate the effectiveness of nuclear norm for various models (e.g., ViT and ConvNeXt), different datasets (e.g., ImageNet and CUB-200), and diverse types of distribution shifts (e.g., style shift and reproduction shift). We show that nuclear norm is more accurate and robust in accuracy estimation than existing methods. Furthermore, we validate the feasibility of other measurements (e.g., mutual information maximization) for characterizing dispersity and confidence. Lastly, we investigate the limitation of the nuclear norm, study its improved variant under severe class imbalance, and discuss potential directions.

Learning shared structures across changing environments enables an agent to efficiently retain obtained knowledge and transfer it between environments. A skill is a promising concept to represent shared structures. Several recent works proposed unsupervised skill discovery algorithms that can discover useful skills without a reward function. However, they focused on discovering skills in stationary environments or assumed that a skill being trained is fixed within an episode, which is insufficient to learn and represent shared structures. In this paper, we introduce a new unsupervised skill discovery algorithm that discovers a set of skills that can represent shared structures across changing environments. Our algorithm trains incremental skills and encourages a new skill to expand state coverage obtained with compositions of previously learned skills. We also introduce a skill evaluation process to prevent our skills from containing redundant skills, a common issue in previous work. Our experimental results show that our algorithm acquires skills that represent shared structures across changing maze navigation and locomotion environments. Furthermore, we demonstrate that our skills are more useful than baselines on downstream tasks.

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws …

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with any neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count. An …

Distributed training of large deep neural networks requires frequent exchange of massive data between machines, thus communication efficiency is a major concern. Existing compressed communication methods are either not compatible with large batch optimization algorithms, or do not provide sufficient speedup in large scale. In this paper, we combine sparsification-based gradient compression with the layer-wise adaptive moments optimizer for large batch training (LAMB). We propose SLAMB, a novel communication-efficient optimizer that supports large batch sizes and scales to thousands of GPUs. SLAMB employs momentum masking, local error compensation, and element-wise adaptive rescaling to achieve accurate layer-wise weight updates, which translates to fast convergence for very large batches. Our empirical results show that, compared to the state-of-the-art, SLAMB transmits half the amount of data in large-batch BERT pre-training, without sacrificing accuracy. Moreover, SLAMB achieves excellent scalability in large computing infrastructures. For instance, SLAMB with 128 GPUs reduces the training time of Swin Transformer pre-training on ImageNet to 5.35 hours, which is 2 hours faster than the state-of-the-art. At the extreme, we trained BERT-XL (2.8B parameters) on 1,024 NVIDIA A100 GPUs, where SLAMB achieved 90% scaling efficiency.

Heterogeneous federated learning (HFL) enables clients with different computation and communication capabilities to collaboratively train their own customized models via a query-response paradigm on auxiliary datasets. However, such a paradigm raises serious privacy concerns due to the leakage of highly sensitive query samples and response predictions. We put forth GuardHFL, the first-of-its-kind efficient and privacy-preserving HFL framework. GuardHFL is equipped with a novel HFL-friendly secure querying scheme built on lightweight secret sharing and symmetric-key techniques. The core of GuardHFL is two customized multiplication and comparison protocols, which substantially boost the execution efficiency. Extensive evaluations demonstrate that GuardHFL significantly outperforms the alternative instantiations based on existing state-of-the-art techniques in both runtime and communication cost.

Homotopy optimization is a traditional method to deal with a complicated optimization problem by solving a sequence of easy-to-hard surrogate subproblems. However, this method can be very sensitive to the continuation schedule design and might lead to a suboptimal solution to the original problem. In addition, the intermediate solutions, often ignored by classic homotopy optimization, could be useful for many real-world applications. In this work, we propose a novel model-based approach to learn the whole continuation path for homotopy optimization, which contains infinite intermediate solutions for any surrogate subproblems. Rather than the classic unidirectional easy-to-hard optimization, our method can simultaneously optimize the original problem and all surrogate subproblems in a collaborative manner. The proposed model also supports the real-time generation of any intermediate solution, which could be desirable for many applications. Experimental studies on different problems show that our proposed method can significantly improve the performance of homotopy optimization and provide extra helpful information to support better decision-making.

Learning-based high-fidelity reconstruction of 3D shapes with varying topology is a fundamental problem in computer vision and computer graphics. Recent advances in learning 3D shapes using explicit and implicit representations have achieved impressive results in 3D modeling. However, the template-based explicit representation is limited by fixed topology, and the implicit representation, although flexible with arbitrary topology, requires a large number of sampled points to regress the surface, which is computationally expensive. In this work, we propose a novel 3D shape representation named NeuralSlice, which represents a 3D shape as the intersection of a 4D tetrahedral mesh and a 4D hyperplane. A novel network is designed to incorporate the proposed representation flexibly, which learns a deformable 4D template and a parameter for slicing 4D hyperplane to reconstruct the 3D object. To learn the local deformation of the 4D template, we further propose a spatial-aware network to locate the 4D points within the 3D feature volume of input shape via positional encoding, which leverages the local geometrical feature to guide the 4D deformation. By addressing the 3D problem in a higher 4D space, our method supports flexible topology changes while being highly efficient. Our method is guaranteed to produce manifold meshes. NeuralSlice …

As Machine Learning as a Service (MLaaS) platforms become prevalent, deep neural network (DNN) watermarking techniques are gaining increasing attention, which enables one to verify the ownership of a target DNN model in a black-box scenario. Unfortunately, previous watermarking methods are vulnerable to functionality stealing attacks, thus allowing an adversary to falsely claim the ownership of a DNN model stolen from its original owner. In this work, we propose a novel margin-based DNN watermarking approach that is robust to the functionality stealing attacks based on model extraction and distillation. Specifically, during training, our method maximizes the margins of watermarked samples by using projected gradient ascent on them so that their predicted labels cannot change without compromising the accuracy of the model that the attacker tries to steal. We validate our method on multiple benchmarks and show that our watermarking method successfully defends against model extraction attacks, outperforming recent baselines.

Instrumental variable (IV) methods are used to estimate causal effects in settings with unobserved confounding, where we cannot directly experiment on the treatment variable. Instruments are variables which only affect the outcome indirectly via the treatment variable(s). Most IV applications focus on low-dimensional treatments and crucially require at least as many instruments as treatments. This assumption is restrictive: in the natural sciences we often seek to infer causal effects of high-dimensional treatments (e.g., the effect of gene expressions or microbiota on health and disease), but can only run few experiments with a limited number of instruments (e.g., drugs or antibiotics). In such under-specified problems, the full treatment effect is not identifiable in a single experiment even in the linear case. We show that one can still reliably recover the projection of the treatment effect onto the instrumented subspace and develop techniques to consistently combine such partial estimates from different sets of instruments. We then leverage our combined estimators in an algorithm that iteratively proposes the most informative instruments at each round of experimentation to maximize the overall information about the full causal effect.

When two different parties use the same learning rule on their own data, how can we test whether the distributions of the two outcomes are similar? In this paper, we study the similarity of outcomes of learning rules through the lens of the Total Variation (TV) distance of distributions. We say that a learning rule is TV indistinguishable if the expected TV distance between the posterior distributions of its outputs, executed on two training data sets drawn independently from the same distribution, is small. We first investigate the learnability of hypothesis classes using TV indistinguishable learners. Our main results are information-theoretic equivalences between TV indistinguishability and existing algorithmic stability notions such as replicability and approximate differential privacy. Then, we provide statistical amplification and boosting algorithms for TV indistinguishable learners.

This paper focuses on the cluster description problem where, given a dataset and its partition into clusters, the task is to explain the clusters. We introduce a new approach to explain clusters by constructing a polyhedron around each cluster while minimizing either the complexity of the resulting polyhedra or the number of features used in the description. We formulate the cluster description problem as an integer program and present a column generation approach to search over an exponential number of candidate half-spaces that can be used to build the polyhedra. To deal with large datasets, we introduce a novel grouping scheme that first forms smaller groups of data points and then builds the polyhedra around the grouped data, a strategy which out-performs the common approach of sub-sampling data. Compared to state of the art cluster description algorithms, our approach is able to achieve competitive interpretability with improved description accuracy.

Simulation-free methods for training continuous-time generative models construct probability paths that go between noise distributions and individual data samples. Recent works, such as Flow Matching, derived paths that are optimal for each data sample. However, these algorithms rely on independent data and noise samples, and do not exploit underlying structure in the data distribution for constructing probability paths. We propose Multisample Flow Matching, a more general framework that uses non-trivial couplings between data and noise samples while satisfying the correct marginal constraints. At small overhead costs, this generalization allows us to (i) reduce gradient variance during training, (ii) obtain straighter flows for the learned vector field, which allows us to generate high-quality samples using fewer function evaluations, and (iii) obtain transport maps with low cost in high dimensions, which has applications beyond generative modeling. Importantly, we do so in a completely simulation-free manner with a simple minimization objective. We show that our proposed methods improve sample consistency on downsampled ImageNet data sets, and lead to better low-cost sample generation.

Sequential learning with Gaussian processes (GPs) is challenging when access to past data is limited, for example, in continual and active learning. In such cases, errors can accumulate over time due to inaccuracies in the posterior, hyperparameters, and inducing points, making accurate learning challenging. Here, we present a method to keep all such errors in check using the recently proposed dual sparse variational GP. Our method enables accurate inference for generic likelihoods and improves learning by actively building and updating a memory of past data. We demonstrate its effectiveness in several applications involving Bayesian optimization, active learning, and continual learning.

Existing neural active learning algorithms have aimed to optimize the predictive performance of neural networks (NNs) by selecting data for labelling. However, other than a good predictive performance, being robust against random parameter initializations is also a crucial requirement in safety-critical applications. To this end, we introduce our expected variance with Gaussian processes (EV-GP) criterion for neural active learning, which is theoretically guaranteed to select data points which lead to trained NNs with both (a) good predictive performances and (b) initialization robustness. Importantly, our EV-GP criterion is training-free, i.e., it does not require any training of the NN during data selection, which makes it computationally efficient. We empirically demonstrate that our EV-GP criterion is highly correlated with both initialization robustness and generalization performance, and show that it consistently outperforms baseline methods in terms of both desiderata, especially in situations with limited initial data or large batch sizes.

The optimized certainty equivalent (OCE) is a family of risk measures that cover important examples such as entropic risk, conditional value-at-risk and mean-variance models. In this paper, we propose a new episodic risk-sensitive reinforcement learning formulation based on tabular Markov decision processes with recursive OCEs. We design an efficient learning algorithm for this problem based on value iteration and upper confidence bound. We derive an upper bound on the regret of the proposed algorithm, and also establish a minimax lower bound. Our bounds show that the regret rate achieved by our proposed algorithm has optimal dependence on the number of episodes and the number of actions.

We study a new non-stochastic federated multiarmed bandit problem with multiple agents collaborating via a communication network. The losses of the arms are assigned by an oblivious adversary that specifies the loss of each arm not only for each time step but also for each agent, which we call doubly adversarial. In this setting, different agents may choose the same arm in the same time step but observe different feedback. The goal of each agent is to find a globally best arm in hindsight that has the lowest cumulative loss averaged over all agents, which necessities the communication among agents. We provide regret lower bounds for any federated bandit algorithm under different settings, when agents have access to full-information feedback, or the bandit feedback. For the bandit feedback setting, we propose a near-optimal federated bandit algorithm called FEDEXP3. Our algorithm gives a positive answer to an open question proposed in (Cesa-Bianchi et al., 2016): FEDEXP3 can guarantee a sub-linear regret without exchanging sequences of selected arm identities or loss sequences among agents. We also provide numerical evaluations of our algorithm to validate our theoretical results and demonstrate its effectiveness on synthetic and real-world datasets.

Evaluating the performance of machine learning models under distribution shifts is challenging, especially when we only have unlabeled data from the shifted (target) domain, along with labeled data from the original (source) domain. Recent work suggests that the notion of disagreement, the degree to which two models trained with different randomness differ on the same input, is a key to tackling this problem. Experimentally, disagreement and prediction error have been shown to be strongly connected, which has been used to estimate model performance. Experiments have led to the discovery of the disagreement-on-the-line phenomenon, whereby the classification error under the target domain is often a linear function of the classification error under the source domain; and whenever this property holds, disagreement under the source and target domain follow the same linear relation. In this work, we develop a theoretical foundation for analyzing disagreement in high-dimensional random features regression; and study under what conditions the disagreement-on-the-line phenomenon occurs in our setting. Experiments on CIFAR-10-C, Tiny ImageNet-C, and Camelyon17 are consistent with our theory and support the universality of the theoretical findings.

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose the first multi-domain, multi-task language model that can solve a wide range of tasks in both the chemical and natural language domains. Our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in …

Medical image captioning alleviates the burden of physicians and possibly reduces medical errors by automatically generating text descriptions to describe image contents and convey findings. It is more challenging than conventional image captioning due to the complexity of medical images and the difficulty of aligning image regions with medical terms. In this paper, we propose an evidential interactive learning framework that leverages evidence-based uncertainty estimation and interactive machine learning to improve image captioning with limited labeled data. The interactive learning process involves three stages: keyword prediction, caption generation, and model retraining. First, the model predicts a list of keywords with evidence-based uncertainty and selects the most informative keywords to seek user feedback. Second, user-approved keywords are used as model input to guide the model to generate satisfactory captions. Third, the model is updated based on user-approved keywords and captions, where evidence-based uncertainty is used to allocate different weights to different data instances. Experiments on two medical image datasets illustrate that the proposed framework can effectively learn from human feedback and improve the model's performance in the future.

Noisy-OR Bayesian Networks (BNs) are a family of probabilistic graphical models which express rich statistical dependencies in binary data. Variational inference (VI) has been the main method proposed to learn noisy-OR BNs with complex latent structures (Jaakkola & Jordan, 1999; Ji et al., 2020; Buhai et al., 2020). However, the proposed VI approaches either (a) use a recognition network with standard amortized inference that cannot induce "explaining-away"; or (b) assume a simple mean-field (MF) posterior which is vulnerable to bad local optima. Existing MF VI methods also update the MF parameters sequentially which makes them inherently slow. In this paper, we propose parallel max-product as an alternative algorithm for learning noisy-OR BNs with complex latent structures and we derive a fast stochastic training scheme that scales to large datasets. We evaluate both approaches on several benchmarks where VI is the state-of-the-art and show that our method (a) achieves better test performance than Ji et al. (2020) for learning noisy-OR BNs with hierarchical latent structures on large sparse real datasets; (b) recovers a higher number of ground truth parameters than Buhai et al. (2020) from cluttered synthetic scenes; and (c) solves the 2D blind deconvolution problem from Lazaro-Gredilla et al. (2021) …

Many resource management problems require sequential decision-making under uncertainty, where the only uncertainty affecting the decision outcomes are exogenous variables outside the control of the decision-maker. We model these problems as Exo-MDPs (Markov Decision Processes with Exogenous Inputs) and design a class of data-efficient algorithms for them termed Hindsight Learning (HL). Our HL algorithms achieve data efficiency by leveraging a key insight: having samples of the exogenous variables, past decisions can be revisited in hindsight to infer counterfactual consequences that can accelerate policy improvements. We compare HL against classic baselines in the multi-secretary and airline revenue management problems. We also scale our algorithms to a business-critical cloud resource management problem -- allocating Virtual Machines (VMs) to physical machines, and simulate their performance with real datasets from a large public cloud provider. We find that HL algorithms outperform domain-specific heuristics, as well as state-of-the-art reinforcement learning methods.

Adversarial training, which is to enhance robustness against adversarial attacks, has received much attention because it is easy to generate human-imperceptible perturbations of data to deceive a given deep neural network. In this paper, we propose a new adversarial training algorithm that is theoretically well motivated and empirically superior to other existing algorithms. A novel feature of the proposed algorithm is to apply more regularization to data vulnerable to adversarial attacks than other existing regularization algorithms do. Theoretically, we show that our algorithm can be understood as an algorithm of minimizing a newly derived upper bound of the robust risk. Numerical experiments illustrate that our proposed algorithm improves the generalization (accuracy on examples) and robustness (accuracy on adversarial attacks) simultaneously to achieve the state-of-the-art performance.

We study a new paradigm for sequential decision making, called offline policy learning from observations (PLfO). Offline PLfO aims to learn policies using datasets with substandard qualities: 1) only a subset of trajectories is labeled with rewards, 2) labeled trajectories may not contain actions, 3) labeled trajectories may not be of high quality, and 4) the data may not have full coverage. Such imperfection is common in real-world learning scenarios, and offline PLfO encompasses many existing offline learning setups, including offline imitation learning (IL), offline IL from observations (ILfO), and offline reinforcement learning (RL). In this work, we present a generic approach to offline PLfO, called Modality-agnostic Adversarial Hypothesis Adaptation for Learning from Observations (MAHALO). Built upon the pessimism concept in offline RL, MAHALO optimizes the policy using a performance lower bound that accounts for uncertainty due to the dataset's insufficient coverage. We implement this idea by adversarially training data-consistent critic and reward functions, which forces the learned policy to be robust to data deficiency. We show that MAHALO consistently outperforms or matches specialized algorithms across a variety of offline PLfO tasks in theory and experiments. Our code is available at https://github.com/AnqiLi/mahalo.

In Reinforcement Learning (RL), an agent acts in an unknown environment to maximize the expected cumulative discounted sum of an external reward signal, i.e., the expected return. In practice, in many tasks of interest, such as policy optimization, the agent usually spends its interaction budget by collecting episodes of fixed length within a simulator (i.e., Monte Carlo simulation). However, given the discounted nature of the RL objective, this data collection strategy might not be the best option. Indeed, the rewards taken in early simulation steps weigh exponentially more than future rewards. Taking a cue from this intuition, in this paper, we design an a-priori budget allocation strategy that leads to the collection of trajectories of different lengths, i.e., truncated. The proposed approach provably minimizes the width of the confidence intervals around the empirical estimates of the expected return of a policy. After discussing the theoretical properties of our method, we make use of our trajectory truncation mechanism to extend Policy Optimization via Importance Sampling (POIS, Metelli et al., 2018) algorithm. Finally, we conduct a numerical comparison between our algorithm and POIS: the results are consistent with our theory and show that an appropriate truncation of the trajectories can succeed …

This work studies the combinatorial optimization problem of finding an optimal core tensor shape, also called multilinear rank, for a size-constrained Tucker decomposition. We give an algorithm with provable approximation guarantees for its reconstruction error via connections to higher-order singular values. Specifically, we introduce a novel Tucker packing problem, which we prove is NP-hard, and give a polynomial-time approximation scheme based on a reduction to the 2-dimensional knapsack problem with a matroid constraint. We also generalize our techniques to tree tensor network decompositions. We implement our algorithm using an integer programming solver, and show that its solution quality is competitive with (and sometimes better than) the greedy algorithm that uses the true Tucker decomposition loss at each step, while also running up to 1000x faster.

Vision models typically rely on fine-tuning general-purpose models pre-trained on large, static datasets. These general-purpose models only capture the knowledge within their pre-training datasets, which are tiny, out-of-date snapshots of the Internet---where billions of images are uploaded each day. We suggest an alternate approach: rather than hoping our static datasets transfer to our desired tasks after large-scale pre-training, we propose dynamically utilizing the Internet to quickly train a small-scale model that does extremely well on a target dataset. Our approach, called Internet Explorer, explores the web in a self-supervised manner to progressively find relevant examples that improve performance on a desired target dataset. It cycles between searching for images on the Internet with text queries, self-supervised training on downloaded images, determining which images were useful, and prioritizing what to search for next. We evaluate Internet Explorer across several datasets and show that it outperforms or matches CLIP oracle performance using just a single GPU desktop to actively query the Internet for 30-40 hours.

Current approaches for training robust models are typically tailored to scenarios where data variations are accessible in the training set. While shown effective in achieving robustness to these foreseen variations, these approaches are ineffective in learning unforeseen robustness, i.e., robustness to data variations without known characterization or training examples reflecting them. In this work, we learn unforeseen robustness by harnessing the variations in the abundant out-of-distribution data. To overcome the main challenge of using such data, the domain gap, we use a domain translator to bridge it and bound the unforeseen robustness on the target distribution. As implied by our analysis, we propose a two-step algorithm that first trains an equivariant domain translator to map out-of-distribution data to the target distribution while preserving the considered variation, and then regularizes a model's output consistency on the domain-translated data to improve its robustness. We empirically show the effectiveness of our approach in improving unforeseen and foreseen robustness compared to existing approaches. Additionally, we show that training the equivariant domain translator serves as an effective criterion for source data selection.

Knowing the features of a complex system that are highly relevant to a particular target variable is of fundamental interest in many areas of science. Existing approaches are often limited to linear settings, sometimes lack guarantees, and in most cases, do not scale to the problem at hand, in particular to images. We propose DRCFS, a doubly robust feature selection method for identifying the causal features even in nonlinear and high dimensional settings. We provide theoretical guarantees, illustrate necessary conditions for our assumptions, and perform extensive experiments across a wide range of simulated and semi-synthetic datasets. DRCFS significantly outperforms existing state-of-the-art methods, selecting robust features even in challenging highly non-linear and high-dimensional problems.

Natural intelligences (NIs) thrive in a dynamic world - they learn quickly, sometimes with only a few samples. In contrast, artificial intelligences (AIs) typically learn with a prohibitive number of training samples and computational power. What design principle difference between NI and AI could contribute to such a discrepancy? Here, we investigate the role of weight polarity: development processes initialize NIs with advantageous polarity configurations; as NIs grow and learn, synapse magnitudes update, yet polarities are largely kept unchanged. We demonstrate with simulation and image classification tasks that if weight polarities are adequately set a priori, then networks learn with less time and data. We also explicitly illustrate situations in which a priori setting the weight polarities is disadvantageous for networks. Our work illustrates the value of weight polarities from the perspective of statistical and computational efficiency during learning.

How can agents learn internal models that veridically represent interactions with the real world is a largely open question. As machine learning is moving towards representations containing not just observational but also interventional knowledge, we study this problem using tools from representation learning and group theory. We propose methods enabling an agent acting upon the world to learn internal representations of sensory information that are consistent with actions that modify it. We use an autoencoder equipped with a group representation acting on its latent space, trained using an equivariance-derived loss in order to enforce a suitable homomorphism property on the group representation. In contrast to existing work, our approach does not require prior knowledge of the group and does not restrict the set of actions the agent can perform. We motivate our method theoretically, and show empirically that it can learn a group representation of the actions, thereby capturing the structure of the set of transformations applied to the environment. We further show that this allows agents to predict the effect of sequences of future actions with improved accuracy.

We propose a meta-ability decoupling (MAD) paradigm, which brings together various object navigation methods in an architecture system, allowing them to mutually enhance each other and evolve together. Based on the MAD paradigm, we design a multiple thinking (MT) model that leverages distinct thinking to abstract various meta-abilities. Our method decouples meta-abilities from three aspects: input, encoding, and reward while employing the multiple thinking collaboration (MTC) module to promote mutual cooperation between thinking. MAD introduces a novel qualitative and quantitative interpretability system for object navigation. Through extensive experiments on AI2-Thor and RoboTHOR, we demonstrate that our method outperforms state-of-the-art (SOTA) methods on both typical and zero-shot object navigation tasks.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Counterexample-guided repair aims at creating neural networks with mathematical safety guarantees, facilitating the application of neural networks in safety-critical domains. However, whether counterexample-guided repair is guaranteed to terminate remains an open question. We approach this question by showing that counterexample-guided repair can be viewed as a robust optimisation algorithm. While termination guarantees for neural network repair itself remain beyond our reach, we prove termination for more restrained machine learning models and disprove termination in a general setting. We empirically study the practical implications of our theoretical results, demonstrating the suitability of common verifiers and falsifiers for repair despite a disadvantageous theoretical result. Additionally, we use our theoretical insights to devise a novel algorithm for repairing linear regression models based on quadratic programming, surpassing existing approaches.

Controlling artificial agents from visual sensory data is an arduous task. Reinforcement learning (RL) algorithms can succeed but require large amounts of interactions between the agent and the environment. To alleviate the issue, unsupervised RL proposes to employ self-supervised interaction and learning, for adapting faster to future tasks. Yet, as shown in the Unsupervised RL Benchmark (URLB; Laskin et al. 2021), whether current unsupervised strategies can improve generalization capabilities is still unclear, especially in visual control settings. In this work, we study the URLB and propose a new method to solve it, using unsupervised model-based RL, for pre-training the agent, and a task-aware fine-tuning strategy combined with a new proposed hybrid planner, Dyna-MPC, to adapt the agent for downstream tasks. On URLB, our method obtains 93.59% overall normalized performance, surpassing previous baselines by a staggering margin. The approach is empirically evaluated through a large-scale empirical study, which we use to validate our design choices and analyze our models. We also show robust performance on the Real-Word RL benchmark, hinting at resiliency to environment perturbations during adaptation. Project website: https://masteringurlb.github.io/

Machine learning models can make critical errors that are easily hidden within vast amounts of data. Such errors often run counter to rules based on human intuition. However, rules based on human knowledge are challenging to scale or to even formalize. We thereby seek to infer statistical rules from the data and quantify the extent to which a model has learned them. We propose a framework SQRL that integrates logic-based methods with statistical inference to derive these rules from a model’s training data without supervision. We further show how to adapt models at test time to reduce rule violations and produce more coherent predictions. SQRL generates up to 300K rules over datasets from vision, tabular, and language settings. We uncover up to 158K violations of those rules by state-of-the-art models for classification, object detection, and data imputation. Test-time adaptation reduces these violations by up to 68.7% with relative performance improvement up to 32%. SQRL is available at https://github.com/DebugML/sqrl.

Reinforcement learning (RL) has made significant progress in areas such as Atari games and robotic control, where the agents have perfect sensing capabilities. However, in many real-world sequential decision-making tasks, the observation data could be noisy or incomplete due to the intrinsic low quality of the sensors or unexpected malfunctions; that is, the agent's perceptions are rarely perfect. The current POMDP RL methods, such as particle-based and Gaussian-based, can only provide a probability estimate of hidden states rather than certain belief regions, which may lead to inefficient and even wrong decision-making. This paper proposes a novel algorithm called Set-membership Belief state-based Reinforcement Learning (SBRL), which consists of two parts: a Set-membership Belief state learning Model (SBM) for learning bounded belief state sets and an RL controller for making decisions based on SBM. We prove that our belief estimation method can provide a series of belief state sets that always contain the true states under the unknown-but-bounded (UBB) noise. The effectiveness of the proposed method is verified on a collection of benchmark tasks, and the results show that our method outperforms the state-of-the-art methods.

Introduced by Hinton et al. in 2012, dropout has stood the test of time as a regularizer for preventing overfitting in neural networks. In this study, we demonstrate that dropout can also mitigate underfitting when used at the start of training. During the early phase, we find dropout reduces the directional variance of gradients across mini-batches and helps align the mini-batch gradients with the entire dataset's gradient. This helps counteract the stochasticity of SGD and limit the influence of individual batches on model training. Our findings lead us to a solution for improving performance in underfitting models - early dropout: dropout is applied only during the initial phases of training, and turned off afterwards. Models equipped with early dropout achieve lower final training loss compared to their counterparts without dropout. Additionally, we explore a symmetric technique for regularizing overfitting models - late dropout, where dropout is not used in the early iterations and is only activated later in training. Experiments on ImageNet and various vision tasks demonstrate that our methods consistently improve generalization accuracy. Our results encourage more research on understanding regularization in deep learning and our methods can be useful tools for future neural network training, especially in the …

Federated learning (FL) aims to perform privacy-preserving machine learning on distributed data held by multiple data owners. To this end, FL requires the data owners to perform training locally and share the gradients or weight updates (instead of the private inputs) with the central server, which are then securely aggregated over multiple data owners. Although aggregation by itself does not offer provable privacy protection, prior work suggested that if the batch size is sufficiently large the aggregation may be secure enough. In this paper, we propose the Cocktail Party Attack (CPA) that, contrary to prior belief, is able to recover the private inputs from gradients/weight updates aggregated over as many as 1024 samples. CPA leverages the crucial insight that aggregate gradients from a fully connected (FC) layer is a linear combination of its inputs, which allows us to frame gradient inversion as a blind source separation (BSS) problem. We adapt independent component analysis (ICA)---a classic solution to the BSS problem---to recover private inputs for FC and convolutional networks, and show that CPA significantly outperforms prior gradient inversion attacks, scales to ImageNet-sized inputs, and works on large batch sizes of up to 1024.

Recently, test-time adaptation (TTA) has been proposed as a promising solution for addressing distribution shifts. It allows a base model to adapt to an unforeseen distribution during inference by leveraging the information from the batch of (unlabeled) test data. However, we uncover a novel security vulnerability of TTA based on the insight that predictions on benign samples can be impacted by malicious samples in the same batch. To exploit this vulnerability, we propose Distribution Invading Attack (DIA), which injects a small fraction of malicious data into the test batch. DIA causes models using TTA to misclassify benign and unperturbed test data, providing an entirely new capability for adversaries that is infeasible in canonical machine learning pipelines. Through comprehensive evaluations, we demonstrate the high effectiveness of our attack on multiple benchmarks across six TTA methods. In response, we investigate two countermeasures to robustify the existing insecure TTA implementations, following the principle of security by design. Together, we hope our findings can make the community aware of the utility-security tradeoffs in deploying TTA and provide valuable insights for developing robust TTA approaches.

This paper introduces a deep model watermark with an irreversible ownership verification scheme: Trapdoor Normalization (TdN), inspired by the trapdoor function in traditional cryptography. To protect intellectual property within deep models, the proposed method is able to embed ownership information into normalization layers during training. We argue and empirically validate that relevant methods are vulnerable to ambiguity attacks, where the forged watermarks can cast ambiguity over the ownership verification. The primary trait that distinguishes this work from previous ones, is its design of a bidirectional connection between watermarks and deep models. Thereby, TdN enables an irreversible ownership verification scheme that is difficult for the adversary to compromise. In this way, the proposed TdN can effectively defeat ambiguity attacks. Extensive experiments demonstrate that the proposed method is not only superior to previous state-of-the-art methods in robustness, but also has better efficiency.

Given a pre-trained in-distribution (ID) model, the inference-time out-of-distribution (OOD) detection aims to recognize OOD data during the inference stage. However, some representative methods share an unproven assumption that the probability that OOD data belong to every ID class should be the same, i.e., these OOD-to-ID probabilities actually form a uniform distribution. In this paper, we show that this assumption makes the above methods incapable when the ID model is trained with class-imbalanced data.Fortunately, by analyzing the causal relations between ID/OOD classes and features, we identify several common scenarios where the OOD-to-ID probabilities should be the ID-class-prior distribution and propose two strategies to modify existing inference-time detection methods: 1) replace the uniform distribution with the ID-class-prior distribution if they explicitly use the uniform distribution; 2) otherwise, reweight their scores according to the similarity between the ID-class-prior distribution and the softmax outputs of the pre-trained model. Extensive experiments show that both strategies can improve the OOD detection performance when the ID model is pre-trained with imbalanced data, reflecting the importance of ID-class prior in OOD detection.

We present AIRS: Automatic Intrinsic Reward Shaping that intelligently and adaptively provides high-quality intrinsic rewards to enhance exploration in reinforcement learning (RL). More specifically, AIRS selects shaping function from a predefined set based on the estimated task return in real-time, providing reliable exploration incentives and alleviating the biased objective problem. Moreover, we develop an intrinsic reward toolkit to provide efficient and reliable implementations of diverse intrinsic reward approaches. We test AIRS on various tasks of MiniGrid, Procgen, and DeepMind Control Suite. Extensive simulation demonstrates that AIRS can outperform the benchmarking schemes and achieve superior performance with simple architecture.

Recent advances in text-to-image generation with diffusion models present transformative capabilities in image quality. However, user controllability of the generated image, and fast adaptation to new tasks still remains an open challenge, currently mostly addressed by costly and long re-training and fine-tuning or ad-hoc adaptations to specific image generation tasks. In this work, we present MultiDiffusion, a unified framework that enables versatile and controllable image generation, using a pre-trained text-to-image diffusion model, without any further training or finetuning. At the center of our approach is a new generation process, based on an optimization task that binds together multiple diffusion generation processes with a shared set of parameters or constraints. We show that MultiDiffusion can be readily applied to generate high quality and diverse images that adhere to user-provided controls, such as desired aspect ratio (e.g., panorama), and spatial guiding signals, ranging from tight segmentation masks to bounding boxes.

Unsupervised out-of-distribution detection (OOD) seeks to identify out-of-domain data by learning only from unlabeled in-domain data. We present a novel approach for this task -- Lift, Map, Detect (LMD) -- that leverages recent advancement in diffusion models. Diffusion models are one type of generative models. At their core, they learn an iterative denoising process that gradually maps a noisy image closer to their training manifolds. LMD leverages this intuition for OOD detection. Specifically, LMD lifts an image off its original manifold by corrupting it, and maps it towards the in-domain manifold with a diffusion model. For an OOD image, the mapped image would have a large distance away from its original manifold, and LMD would identify it as OOD accordingly. We show through extensive experiments that LMD achieves competitive performance across a broad variety of datasets. Code can be found at https://github.com/zhenzhel/liftmapdetect.

Sequential VAEs have been successfully considered for many high-dimensional time series modelling problems, with many variant models relying on discrete-time mechanisms such as recurrent neural networks (RNNs). On the other hand, continuous-time methods have recently gained attraction, especially in the context of irregularly-sampled time series, where they can better handle the data than discrete-time methods. One such class are Gaussian process variational autoencoders (GPVAEs), where the VAE prior is set as a Gaussian process (GP). However, a major limitation of GPVAEs is that it inherits the cubic computational cost as GPs, making it unattractive to practioners. In this work, we leverage the equivalent discrete state space representation of Markovian GPs to enable linear time GPVAE training via Kalman filtering and smoothing. For our model, Markovian GPVAE (MGPVAE), we show on a variety of high-dimensional temporal and spatiotemporal tasks that our method performs favourably compared to existing approaches whilst being computationally highly scalable.

Heterogeneity and comorbidity are two interwoven challenges associated with various healthcare problems that greatly hampered research on developing effective treatment and understanding of the underlying neurobiological mechanism. Very few studies have been conducted to investigate heterogeneous causal effects (HCEs) in graphical contexts due to the lack of statistical methods. To characterize this heterogeneity, we first conceptualize heterogeneous causal graphs (HCGs) by generalizing the causal graphical model with confounder-based interactions and multiple mediators. Such confounders with an interaction with the treatment are known as moderators. This allows us to flexibly produce HCGs given different moderators and explicitly characterize HCEs from the treatment or potential mediators on the outcome. We establish the theoretical forms of HCEs and derive their properties at the individual level in both linear and nonlinear models. An interactive structural learning is developed to estimate the complex HCGs and HCEs with confidence intervals provided. Our method is empirically justified by extensive simulations and its practical usefulness is illustrated by exploring causality among psychiatric disorders for trauma survivors. Code implementing the proposed algorithm is open-source and publicly available at: https://github.com/richard-watson/ISL.

Algorithms for min-max optimization and variational inequalities are often studied under monotonicity assumptions. Motivated by non-monotone machine learning applications, we follow the line of works (Diakonikolas et al., 2021; Lee & Kim, 2021; Pethick et al., 2022; Bohm,2022) aiming at going beyond monotonicity by considering the weaker negative comonotonicity assumption. In this work, we provide tight complexity analyses for the Proximal Point (PP), Extragradient (EG), and Optimistic Gradient (OG) methods in this setup, closing several questions on their working guarantees beyond monotonicity. In particular, we derive the first non-asymptotic convergence rates for PP under negative comonotonicity and star-negative comonotonicity and show their tightness via constructing worst-case examples; we also relax the assumptions for the last-iterate convergence guarantees for EG and OG and prove the tightness of the existing best-iterate guarantees for EG and OG via constructing counter-examples.

The Internet contains a wealth of knowledge---from the birthdays of historical figures to tutorials on how to code---all of which may be learned by language models. However, while certain pieces of information are ubiquitous on the web, others appear extremely rarely. In this paper, we study the relationship between the knowledge memorized by large language models and the information in pre-training datasets scraped from the web. In particular, we show that a language model's ability to answer a fact-based question relates to how many documents associated with that question were seen during pre-training. We identify these relevant documents by entity linking pre-training datasets and counting documents that contain the same entities as a given question-answer pair. Our results demonstrate strong correlational and causal relationships between accuracy and relevant document count for numerous question answering datasets (e.g., TriviaQA), pre-training corpora (e.g., ROOTS), and model sizes (e.g., 176B parameters). Moreover, while larger models are better at learning long-tail knowledge, we estimate that today's models must be scaled by many orders of magnitude to reach competitive QA performance on questions with little support in the pre-training data. Finally, we show that retrieval-augmentation can reduce the dependence on relevant pre-training information, presenting a promising …

It is often very challenging to manually design reward functions for complex, real-world tasks. To solve this, one can instead use reward learning to infer a reward function from data. However, there are often multiple reward functions that fit the data equally well, even in the infinite-data limit. This means that the reward function is only partially identifiable. In this work, we formally characterise the partial identifiability of the reward function given several popular reward learning data sources, including expert demonstrations and trajectory comparisons. We also analyse the impact of this partial identifiability for several downstream tasks, such as policy optimisation. We unify our results in a framework for comparing data sources and downstream tasks by their invariances, with implications for the design and selection of data sources for reward learning.

We study geodesically convex (g-convex) problems that can be written as a difference of Euclidean convex functions. This structure arises in key applications such as matrix scaling, M- estimators of scatter matrices, and Brascamp-Lieb inequalities. In particular, we exploit this structure to make use of the Convex-Concave Procedure (CCCP), which helps us bypass potentially expensive Riemannian operations and leads to very competitive solvers. Importantly, unlike existing theory for CCCP that ensures convergence to stationary points, we exploit the overall g-convexity structure and provide iteration complexity results for global optimality. We illustrate our results by specializing them to a few concrete optimization problems that have been previously studied in the machine learning literature. We hope our work spurs the study of mixed Euclidean-Riemannian optimization algorithms.

The state-action occupancy measure of a policy is the expected (discounted or undiscounted) number of times a state-action couple is visited in a trajectory. For decades, RL books have been reporting the occupancy equivalence between Markovian and non-Markovian policies in countable state-action spaces under mild conditions. This equivalence states that the occupancy of any non-Markovian policy can be equivalently obtained by a Markovian policy, i.e. a memoryless probability distribution, conditioned only on its current state. While expected, for technical reasons, the translation of this result to continuous state space has resisted until now. Our main contribution is to fill this gap and to provide a general measure-theoretic treatment of the problem, permitting, in particular, its extension to continuous MDPs. Furthermore, we show that when the occupancy is infinite, we may encounter some non-trivial cases where the result does not hold anymore.

We propose energy natural gradient descent, a natural gradient method with respect to a Hessian-induced Riemannian metric as an optimization algorithm for physics-informed neural networks (PINNs) and the deep Ritz method. As a main motivation we show that the update direction in function space resulting from the energy natural gradient corresponds to the Newton direction modulo an orthogonal projection on the model's tangent space. We demonstrate experimentally that energy natural gradient descent yields highly accurate solutions with errors several orders of magnitude smaller than what is obtained when training PINNs with standard optimizers like gradient descent or Adam, even when those are allowed significantly more computation time.

We present a distribution optimization framework that significantly improves confidence bounds for various risk measures compared to previous methods. Our framework encompasses popular risk measures such as the entropic risk measure, conditional value at risk (CVaR), spectral risk measure, distortion risk measure, equivalent certainty, and rank-dependent expected utility, which are well established in risk-sensitive decision-making literature. To achieve this, we introduce two estimation schemes based on concentration bounds derived from the empirical distribution, specifically using either the Wasserstein distance or the supremum distance. Unlike traditional approaches that add or subtract a confidence radius from the empirical risk measures, our proposed schemes evaluate a specific transformation of the empirical distribution based on the distance. Consequently, our confidence bounds consistently yield tighter results compared to previous methods. We further verify the efficacy of the proposed framework by providing tighter problem-dependent regret bound for the CVaR bandit.

We propose a goodness-of-fit measure for probability densities modeling observations with varying dimensionality, such as text documents of differing lengths or variable-length sequences. The proposed measure is an instance of the kernel Stein discrepancy (KSD), which has been used to construct goodness-of-fit tests for unnormalized densities. The KSD is defined by its Stein operator: current operators used in testing apply to fixed-dimensional spaces. As our main contribution, we extend the KSD to the variable-dimension setting by identifying appropriate Stein operators, and propose a novel KSD goodness-of-fit test. As with the previous variants, the proposed KSD does not require the density to be normalized, allowing the evaluation of a large class of models. Our test is shown to perform well in practice on discrete sequential data benchmarks.

The article proposes and theoretically analyses a computationally efficient multi-task learning (MTL) extension of popular principal component analysis (PCA)-based supervised learning schemes. The analysis reveals that (i) by default, learning may dramatically fail by suffering from negative transfer, but that (ii) simple counter-measures on data labels avert negative transfer and necessarily result in improved performances. Supporting experiments on synthetic and real data benchmarks show that the proposed method achieves comparable performance with state-of-the-art MTL methods but at a significantly reduced computational cost.

We study the problem of learning comparisons between numbers with neural networks. Despite comparisons being a seemingly simple problem, we find that both general-purpose models such as multilayer perceptrons (MLPs) as well as arithmetic architectures such as the Neural Arithmetic Logic Unit (NALU) struggle with learning comparisons. Neither architecture can extrapolate to much larger numbers than those seen in the training set. We propose a novel differentiable architecture, the Neural Status Register (NSR) to solve this problem. We experimentally validate the NSR in various settings. We can combine the NSR with other neural models to solve interesting problems such as piecewise-defined arithmetic, comparison of digit images, recurrent problems, or finding shortest paths in graphs. The NSR outperforms all baseline architectures, especially when it comes to extrapolating to larger numbers.

This paper proposes an understandable neural network whose score function is modeled as an additive sum of univariate spline functions. It extends usual understandable models like generative additive models, spline-based models, and neural additive models. It is shown that this neural network can be approximated by a logistic regression whose inputs are obtained with a non-linear preprocessing of input data. This preprocessing depends on the neural network initialization but this paper establishes that it can be replaced by a non random kernel-based preprocessing that no longer depends on the initialization. Hence, the convergence of the training process is guaranteed and the solution is unique for a given training dataset.

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

In a backdoor attack, an adversary inserts maliciously constructed backdoor examples into a training set to make the resulting model vulnerable to manipulation. Defending against such attacks involves viewing inserted examples as outliers in the training set and using techniques from robust statistics to detect and remove them. In this work, we present a different approach to the backdoor attack problem. Specifically, we show that without structural information about the training data distribution, backdoor attacks are indistinguishable from naturally-occuring features in the data---and thus impossible to "detect" in a general sense. Then, guided by this observation, we revisit existing defenses against backdoor attacks and characterize the (often latent) assumptions they make, and on which they depend. Finally, we explore an alternative perspective on backdoor attacks: one that assumes these attacks correspond to the strongest feature in the training data. Under this assumption (which we make formal) we develop a new primitive for detecting backdoor attacks. Our primitive naturally gives rise to a detection algorithm that comes with theoretical guarantees, and is effective in practice.

Adversarially robust classifiers possess a trait that non-robust models do not - Perceptually Aligned Gradients (PAG). Their gradients with respect to the input align well with human perception. Several works have identified PAG as a byproduct of robust training, but none have considered it as a standalone phenomenon nor studied its own implications. In this work, we focus on this trait and test whether Perceptually Aligned Gradients imply Robustness. To this end, we develop a novel objective to directly promote PAG in training classifiers and examine whether models with such gradients are more robust to adversarial attacks. Extensive experiments on multiple datasets and architectures validate that models with aligned gradients exhibit significant robustness, exposing the surprising bidirectional connection between PAG and robustness. Lastly, we show that better gradient alignment leads to increased robustness and harness this observation to boost the robustness of existing adversarial training techniques.

Message passing graph neural networks (GNNs) are a popular learning architectures for graph-structured data. However, one problem GNNs experience is oversquashing, where a GNN has difficulty sending information between distant nodes. Understanding and mitigating oversquashing has recently received significant attention from the research community. In this paper, we continue this line of work by analyzing oversquashing through the lens of the effective resistance between nodes in the input graph. Effective resistance intuitively captures the ``strength'' of connection between two nodes by paths in the graph, and has a rich literature spanning many areas of graph theory. We propose to use total effective resistance as a bound of the total amount of oversquashing in a graph and provide theoretical justification for its use. We further develop an algorithm to identify edges to be added to an input graph to minimize the total effective resistance, thereby alleviating oversquashing. We provide empirical evidence of the effectiveness of our total effective resistance based rewiring strategies for improving the performance of GNNs.

We present a one-shot method for compressing large labeled graphs called Random Edge Coding. When paired with a parameter-free model based on Pólya's Urn, the worst-case computational and memory complexities scale quasi-linearly and linearly with the number of observed edges, making it efficient on sparse graphs, and requires only integer arithmetic. Key to our method is bits-back coding, which is used to sample edges and vertices without replacement from the edge-list in a way that preserves the structure of the graph. Optimality is proven under a class of random graph models that are invariant to permutations of the edges and of vertices within an edge. Experiments indicate Random Edge Coding can achieve competitive compression performance on real-world network datasets and scales to graphs with millions of nodes and edges.

Deep models have achieved impressive progress in solving partial differential equations (PDEs). A burgeoning paradigm is learning neural operators to approximate the input-output mappings of PDEs. While previous deep models have explored the multiscale architectures and various operator designs, they are limited to learning the operators as a whole in the coordinate space. In real physical science problems, PDEs are complex coupled equations with numerical solvers relying on discretization into high-dimensional coordinate space, which cannot be precisely approximated by a single operator nor efficiently learned due to the curse of dimensionality. We present Latent Spectral Models (LSM) toward an efficient and precise solver for high-dimensional PDEs. Going beyond the coordinate space, LSM enables an attention-based hierarchical projection network to reduce the high-dimensional data into a compact latent space in linear time. Inspired by classical spectral methods in numerical analysis, we design a neural spectral block to solve PDEs in the latent space that approximates complex input-output mappings via learning multiple basis operators, enjoying nice theoretical guarantees for convergence and approximation. Experimentally, LSM achieves consistent state-of-the-art and yields a relative gain of 11.5% averaged on seven benchmarks covering both solid and fluid physics. Code is available at https://github.com/thuml/Latent-Spectral-Models.

Finding the mixed Nash equilibria (MNE) of a two-player zero sum continuous game is an important and challenging problem in machine learning. A canonical algorithm to finding the MNE is the noisy gradient descent ascent method which in the infinite particle limit gives rise to the Mean-Field Gradient Descent Ascent (GDA) dynamics on the space of probability measures. In this paper, we first study the convergence of a two-scale Mean-Field GDA dynamics for finding the MNE of the entropy-regularized objective. More precisely we show that for each finite temperature (or regularization parameter), the two-scale Mean-Field GDA with a suitable finite scale ratio converges exponentially to the unique MNE without assuming the convexity or concavity of the interaction potential. The key ingredient of our proof lies in the construction of new Lyapunov functions that dissipate exponentially along the Mean-Field GDA. We further study the simulated annealing of the Mean-Field GDA dynamics. We show that with a temperature schedule that decays logarithmically in time the annealed Mean-Field GDA converges to the MNE of the original unregularized objective.

In nonstationary bandit learning problems, the decision-maker must continually gather information and adapt their action selection as the latent state of the environment evolves. In each time period, some latent optimal action maximizes expected reward under the environment state. We view the optimal action sequence as a stochastic process, and take an information-theoretic approach to analyze attainable performance. We bound per-period regret in terms of the entropy rate of the optimal action process. The bound applies to a wide array of problems studied in the literature and reflects the problem's information structure through its information-ratio.

We propose a novel parameterized skill-learning algorithm that aims to learn transferable parameterized skills and synthesize them into a new action space that supports efficient learning in long-horizon tasks. We propose to leverage off-policy Meta-RL combined with a trajectory-centric smoothness term to learn a set of parameterized skills. Our agent can use these learned skills to construct a three-level hierarchical framework that models a Temporally-extended Parameterized Action Markov Decision Process. We empirically demonstrate that the proposed algorithms enable an agent to solve a set of highly difficult long-horizon (obstacle-course and robot manipulation) tasks.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

In online ad markets, a rising number of advertisers are employing bidding agencies to participate in ad auctions. These agencies are specialized in designing online algorithms and bidding on behalf of their clients. Typically, an agency usually has information on multiple advertisers, so she can potentially coordinate bids to help her clients achieve higher utilities than those under independent bidding. In this paper, we study coordinated online bidding algorithms in repeated second-price auctions with budgets. We propose algorithms that guarantee every client a higher utility than the best she can get under independent bidding. We show that these algorithms achieve maximal social welfare and discuss bidders' incentives to misreport their budgets, in symmetric cases. Our proofs combine the techniques of online learning and equilibrium analysis, overcoming the difficulty of competing with a multi-dimensional benchmark. The performance of our algorithms is further evaluated by experiments on both synthetic and real data. To the best of our knowledge, we are the first to consider bidder coordination in online repeated auctions with constraints.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

Contrastive learning has shown outstanding performances in both supervised and unsupervised learning, and has recently been introduced to solve weakly supervised learning problems such as semi-supervised learning and noisy label learning. Despite the empirical evidence showing that semi-supervised labels improve the representations of contrastive learning, it remains unknown if noisy supervised information can be directly used in training instead of after manual denoising. Therefore, to explore the mechanical differences between semi-supervised and noisy-labeled information in helping contrastive learning, we establish a unified theoretical framework of contrastive learning under weak supervision. Specifically, we investigate the most intuitive paradigm of jointly training supervised and unsupervised contrastive losses. By translating the weakly supervised information into a similarity graph under the framework of spectral clustering based on the posterior probability of weak labels, we establish the downstream classification error bound. We prove that semi-supervised labels improve the downstream error bound whereas noisy labels have limited effects under such a paradigm. Our theoretical findings here provide new insights for the community to rethink the role of weak supervision in helping contrastive learning.

Estimating the geographical range of a species from sparse observations is a challenging and important geospatial prediction problem. Given a set of locations where a species has been observed, the goal is to build a model to predict whether the species is present or absent at any location. This problem has a long history in ecology, but traditional methods struggle to take advantage of emerging large-scale crowdsourced datasets which can include tens of millions of records for hundreds of thousands of species. In this work, we use Spatial Implicit Neural Representations (SINRs) to jointly estimate the geographical range of 47k species simultaneously. We find that our approach scales gracefully, making increasingly better predictions as we increase the number of species and the amount of data per species when training. To make this problem accessible to machine learning researchers, we provide four new benchmarks that measure different aspects of species range estimation and spatial representation learning. Using these benchmarks, we demonstrate that noisy and biased crowdsourced data can be combined with implicit neural representations to approximate expert-developed range maps for many species.

Causal representation learning seeks to extract high-level latent factors from low-level sensory data. Most existing methods rely on observational data and structural assumptions (e.g., conditional independence) to identify the latent factors. However, interventional data is prevalent across applications. Can interventional data facilitate causal representation learning? We explore this question in this paper. The key observation is that interventional data often carries geometric signatures of the latent factors' support (i.e. what values each latent can possibly take). For example, when the latent factors are causally connected, interventions can break the dependency between the intervened latents' support and their ancestors'. Leveraging this fact, we prove that the latent causal factors can be identified up to permutation and scaling given data from perfect do interventions. Moreover, we can achieve block affine identification, namely the estimated latent factors are only entangled with a few other latents if we have access to data from imperfect interventions. These results highlight the unique power of interventional data in causal representation learning; they can enable provable identification of latent factors without any assumptions about their distributions or dependency structure.

We introduce a new type of test, called a Turing Experiment (TE), for evaluating to what extent a given language model, such as GPT models, can simulate different aspects of human behavior. A TE can also reveal consistent distortions in a language model’s simulation of a specific human behavior. Unlike the Turing Test, which involves simulating a single arbitrary individual, a TE requires simulating a representative sample of participants in human subject research. We carry out TEs that attempt to replicate well-established findings from prior studies. We design a methodology for simulating TEs and illustrate its use to compare how well different language models are able to reproduce classic economic, psycholinguistic, and social psychology experiments: Ultimatum Game, Garden Path Sentences, Milgram Shock Experiment, and Wisdom of Crowds. In the first three TEs, the existing findings were replicated using recent models, while the last TE reveals a “hyper-accuracy distortion” present in some language models (including ChatGPT and GPT-4), which could affect downstream applications in education and the arts.

Generative models have grown into the workhorse of many state-of-the-art machine learning methods. However, their vulnerability under poisoning attacks has been largely understudied. In this work, we investigate this issue in the context of continual learning, where generative replayers are utilized to tackle catastrophic forgetting. By developing a novel customization of dirty-label input-aware backdoors to the online setting, our attacker manages to stealthily promote forgetting while retaining high accuracy at the current task and sustaining strong defenders. Our approach taps into an intriguing property of generative models, namely that they cannot well capture input-dependent triggers. Experiments on four standard datasets corroborate the poisoner's effectiveness.

How to train a generalizable meta-policy by continually learning a sequence of tasks? It is a natural human skill yet challenging to achieve by current reinforcement learning: the agent is expected to quickly adapt to new tasks (plasticity) meanwhile retaining the common knowledge from previous tasks (stability). We address it by "Continual Task Allocation via Sparse Prompting (CoTASP)", which learns over-complete dictionaries to produce sparse masks as prompts extracting a sub-network for each task from a meta-policy network. CoTASP trains a policy for each task by optimizing the prompts and the sub-network weights alternatively. The dictionary is then updated to align the optimized prompts with tasks' embedding, thereby capturing tasks' semantic correlations. Hence, relevant tasks share more neurons in the meta-policy network due to similar prompts while cross-task interference causing forgetting is effectively restrained. Given a meta-policy and dictionaries trained on previous tasks, new task adaptation reduces to highly efficient sparse prompting and sub-network finetuning. In experiments, CoTASP achieves a promising plasticity-stability trade-off without storing or replaying any past tasks' experiences. It outperforms existing continual and multi-task RL methods on all seen tasks, forgetting reduction, and generalization to unseen tasks.

We observe that the mapping between an image's representation in one model to its representation in another can be learned surprisingly well with just a linear layer, even across diverse models. Building on this observation, we propose text-to-concept, where features from a fixed pretrained model are aligned linearly to the CLIP space, so that text embeddings from CLIP's text encoder become directly comparable to the aligned features. With text-to-concept, we convert fixed off-the-shelf vision encoders to surprisingly strong zero-shot classifiers for free, with accuracy at times even surpassing that of CLIP, despite being much smaller models and trained on a small fraction of the data compared to CLIP. We show other immediate use-cases of text-to-concept, like building concept bottleneck models with no concept supervision, diagnosing distribution shifts in terms of human concepts, and retrieving images satisfying a set of text-based constraints. Lastly, we demonstrate the feasibility of concept-to-text, where vectors in a model's feature space are decoded by first aligning to the CLIP before being fed to a GPT-based generative model. Our work suggests existing deep models, with presumably diverse architectures and training, represent input samples relatively similarly, and a two-way communication across model representation spaces and to …

Super-resolution (SR) techniques designed for real-world applications commonly encounter two primary challenges: generalization performance and restoration accuracy. We demonstrate that when methods are trained using complex, large-range degradations to enhance generalization, a decline in accuracy is inevitable. However, since the degradation in a certain real-world applications typically exhibits a limited variation range, it becomes feasible to strike a trade-off between generalization performance and testing accuracy within this scope. In this work, we introduce a novel approach to craft training degradation distributions using a small set of reference images. Our strategy is founded upon the binned representation of the degradation space and the Frechet distance between degradation distributions. Our results indicate that the proposed technique significantly improves the performance of test images while preserving generalization capabilities in real-world applications.

In this paper, we study the predict-then-optimize problem where the output of a machine learning prediction task is used as the input of some downstream optimization problem, say, the objective coefficient vector of a linear program. The problem is also known as predictive analytics or contextual linear programming. The existing approaches largely suffer from either (i) optimization intractability (a non-convex objective function)/statistical inefficiency (a suboptimal generalization bound) or (ii) requiring strong condition(s) such as no constraint or loss calibration. We develop a new approach to the problem called maximum optimality margin which designs the machine learning loss function by the optimality condition of the downstream optimization. The max-margin formulation enjoys both computational efficiency and good theoretical properties for the learning procedure. More importantly, our new approach only needs the observations of the optimal solution in the training data rather than the objective function, which makes it a new and natural approach to the inverse linear programming problem under both contextual and context-free settings; we also analyze the proposed method under both offline and online settings, and demonstrate its performance using numerical experiments.

Optimizer is an essential component for the success of deep learning, which guides the neural network to update the parameters according to the loss on the training set. SGD and Adam are two classical and effective optimizers on which researchers have proposed many variants, such as SGDM and RAdam. In this paper, we innovatively combine the backward-looking and forward-looking aspects of the optimizer algorithm and propose a novel Admeta (A Double exponential Moving averagE To Adaptive and non-adaptive momentum) optimizer framework. For backward-looking part, we propose a DEMA variant scheme, which is motivated by a metric in the stock market, to replace the common exponential moving average scheme. While in the forward-looking part, we present a dynamic lookahead strategy which asymptotically approaches a set value, maintaining its speed at early stage and high convergence performance at final stage. Based on this idea, we provide two optimizer implementations, AdmetaR and AdmetaS, the former based on RAdam and the latter based on SGDM. Through extensive experiments on diverse tasks, we find that the proposed Admeta optimizer outperforms our base optimizers and shows advantages over recently proposed competitive optimizers. We also provide theoretical proof of these two …

Non-linear state-space models, also known as general hidden Markov models (HMM), are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences. Learning in HMM, either via Maximum Likelihood Estimation (MLE) or Markov Score Climbing (MSC) requires the estimation of the- smoothing expectation of some additive functionals. Controlling the bias and the variance of this estimation is crucial to establish the convergence of learning algorithms. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs (PPG) sampler, which can be viewed as a PaRIS (Olsson, Westerborn 2017) algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. We then establish, in the learning context, and under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

In recent years, online search has been playing an increasingly important role in imperfect information games (IIGs). Previous online search is known as common-knowledge subgame solving, which has to consider all the states in a common-knowledge closure. This is only computationally tolerable for medium size games, such as poker. To handle larger games, order-1 Knowledge-Limited Subgame Solving (1-KLSS) only considers the states in a knowledge-limited closure, which results in a much smaller subgame. However, 1-KLSS is unsafe. In this paper, we first extend 1-KLSS to Safe-1-KLSS and prove its safeness. To make Safe-1-KLSS applicable to even larger games, we propose Opponent-Limited Subgame Solving (OLSS) to limit how the opponent reaches a subgame and how it acts in the subgame. Limiting the opponent's strategy dramatically reduces the subgame size and improves the efficiency of subgame solving while still preserving some safety in the limit. Experiments in medium size poker show that Safe-1-KLSS and OLSS are orders of magnitude faster than previous common-knowledge subgame solving. Also, OLSS significantly improves the online performance in a two-player Mahjong game, whose game size prohibits the use of previous common-knowledge subgame-solving methods.

Compositional reinforcement learning is a promising approach for training policies to perform complex long-horizon tasks. Typically, a high-level task is decomposed into a sequence of subtasks and a separate policy is trained to perform each subtask. In this paper, we focus on the problem of training subtask policies in a way that they can be used to perform any task; here, a task is given by a sequence of subtasks. We aim to maximize the worst-case performance over all tasks as opposed to the average-case performance. We formulate the problem as a two agent zero-sum game in which the adversary picks the sequence of subtasks. We propose two RL algorithms to solve this game: one is an adaptation of existing multi-agent RL algorithms to our setting and the other is an asynchronous version which enables parallel training of subtask policies. We evaluate our approach on two multi-task environments with continuous states and actions and demonstrate that our algorithms outperform state-of-the-art baselines.

We characterize the differential privacy guarantees of privacy mechanisms in the large-composition regime, i.e., when a privacy mechanism is sequentially applied a large number of times to sensitive data. Via exponentially tilting the privacy loss random variable, we derive a new formula for the privacy curve expressing it as a contour integral over an integration path that runs parallel to the imaginary axis with a free real-axis intercept. Then, using the method of steepest descent from mathematical physics, we demonstrate that the choice of saddle-point as the real-axis intercept yields closed-form accurate approximations of the desired contour integral. This procedure---dubbed the saddle-point accountant (SPA)---yields a constant-time accurate approximation of the privacy curve. Theoretically, our results can be viewed as a refinement of both Gaussian Differential Privacy and the moments accountant method found in Rényi Differential Privacy. In practice, we demonstrate through numerical experiments that the SPA provides a precise approximation of privacy guarantees competitive with purely numerical-based methods (such as FFT-based accountants), while enjoying closed-form mathematical expressions.

Visualization is a crucial step in exploratory data analysis. One possible approach is to train an autoencoder with low-dimensional latent space. Large network depth and width can help unfolding the data. However, such expressive networks can achieve low reconstruction error even when the latent representation is distorted. To avoid such misleading visualizations, we propose first a differential geometric perspective on the decoder, leading to insightful diagnostics for an embedding's distortion, and second a new regularizer mitigating such distortion. Our ``Geometric Autoencoder'' avoids stretching the embedding spuriously, so that the visualization captures the data structure more faithfully. It also flags areas where little distortion could not be achieved, thus guarding against misinterpretation.

We introduce DS-1000, a code generation benchmark with a thousand data science problems spanning seven Python libraries, such as Numpy and Pandas. Compared to prior works, DS-1000 incorporates three core features. First, our problems reflect diverse, realistic, and practical use cases since we collected them from StackOverflow. Second, our automatic evaluation is highly specific (reliable) -- across all Codex-002-predicted solutions that our evaluation accepts, only 1.8% of them are incorrect; we achieve this with multi-criteria metrics, checking both functional correctness by running test cases and surface-form constraints by restricting API usages or keywords. Finally, we proactively defend against memorization by slightly modifying our problems to be different from the original StackOverflow source; consequently, models cannot answer them correctly by memorizing the solutions from pre-training. The current best public system (Codex-002) achieves 43.3% accuracy, leaving ample room for improvement. We release our benchmark at https://ds1000-code-gen.github.io.

We analyze continual learning on a sequence of separable linear classification tasks with binary labels. We show theoretically that learning with weak regularization reduces to solving a sequential max-margin problem, corresponding to a special case of the Projection Onto Convex Sets (POCS) framework. We then develop upper bounds on the forgetting and other quantities of interest under various settings with recurring tasks, including cyclic and random orderings of tasks. We discuss several practical implications to popular training practices like regularization scheduling and weighting. We point out several theoretical differences between our continual classification setting and a recently studied continual regression setting.

In digital online advertising, advertisers procure ad impressions simultaneously on multiple platforms, or so-called channels, such as Google Ads, Meta Ads Manager, etc., each of which consists of numerous ad auctions. We study how an advertiser maximizes total conversion (e.g. ad clicks) while satisfying aggregate return-on-investment (ROI) and budget constraints across all channels. In practice, an advertiser does not have control over, and thus cannot globally optimize, which individual ad auctions she participates in for each channel, and instead authorizes a channel to procure impressions on her behalf: the advertiser can only utilize two levers on each channel, namely setting a per-channel budget and per-channel target ROI. In this work, we first analyze the effectiveness of each of these levers for solving the advertiser's global multi-channel problem. We show that when an advertiser only optimizes over per-channel ROIs, her total conversion can be arbitrarily worse than what she could have obtained in the global problem. Further, we show that the advertiser can achieve the global optimal conversion when she only optimizes over per-channel budgets. In light of this finding, under a bandit feedback setting that mimics real-world scenarios where advertisers have limited information on ad auctions in each channels and …

We present an approach to mitigating the risks of malicious image editing posed by large diffusion models. The key idea is to immunize images so as to make them resistant to manipulation by these models. This immunization relies on injection of imperceptible adversarial perturbations designed to disrupt the operation of the targeted diffusion models, forcing them to generate unrealistic images. We provide two methods for crafting such perturbations, and then demonstrate their efficacy. Finally, we discuss a policy component necessary to make our approach fully effective and practical---one that involves the organizations developing diffusion models, rather than individual users, to implement (and support) the immunization process.

Gradient-descent (GD) based algorithms are an indispensable tool for optimizing modern machine learning models. The paper considers distributed stochastic GD (D-SGD)--a network-based variant of GD. Distributed algorithms play an important role in large-scale machine learning problems as well as the Internet of Things (IoT) and related applications. The paper considers two main issues. First, we study convergence of D-SGD to critical points when the loss function is nonconvex and nonsmooth. We consider a broad range of nonsmooth loss functions including those of practical interest in modern deep learning. It is shown that, for each fixed initialization, D-SGD converges to critical points of the loss with probability one. Next, we consider the problem of avoiding saddle points. It is well known that classical GD avoids saddle points; however, analogous results have been absent for distributed variants of GD. For this problem, we again assume that loss functions may be nonconvex and nonsmooth, but are smooth in a neighborhood of a saddle point. It is shown that, for any fixed initialization, D-SGD avoids such saddle points with probability one. Results are proved by studying the underlying (distributed) gradient flow, using the ordinary differential equation (ODE) method of stochastic approximation.

This paper proposes a Disentangled gEnerative cAusal Representation (DEAR) learning method under appropriate supervised information. Unlike existing disentanglement methods that enforce independence of the latent variables, we consider the general case where the underlying factors of interests can be causally related. We show that previous methods with independent priors fail to disentangle causally related factors even under supervision. Motivated by this finding, we propose a new disentangled learning method called DEAR that enables causal controllable generation and causal representation learning. The key ingredient of this new formulation is to use a structural causal model (SCM) as the prior distribution for a bidirectional generative model. The prior is then trained jointly with a generator and an encoder using a suitable GAN algorithm incorporated with supervised information on the ground-truth factors and their underlying causal structure. We provide theoretical justification on the identifiability and asymptotic convergence of the proposed method. We conduct extensive experiments on both synthesized and real data sets to demonstrate the effectiveness of DEAR in causal controllable generation, and the benefits of the learned representations for downstream tasks in terms of sample efficiency and distributional robustness.

In this paper, we provide a general framework for studying multi-agent online learning problems in the presence of delays and asynchronicities. Specifically, we propose and analyze a class of adaptive dual averaging schemes in which agents only need to accumulate gradient feedback received from the whole system, without requiring any between-agent coordination. In the single-agent case, the adaptivity of the proposed method allows us to extend a range of existing results to problems with potentially unbounded delays between playing an action and receiving the corresponding feedback. In the multi-agent case, the situation is significantly more complicated because agents may not have access to a global clock to use as a reference point; to overcome this, we focus on the information that is available for producing each prediction rather than the actual delay associated with each feedback. This allows us to derive adaptive learning strategies with optimal regret bounds, even in a fully decentralized, asynchronous environment. Finally, we also analyze an “optimistic” variant of the proposed algorithm which is capable of exploiting the predictability of problems with a slower variation and leads to improved regret bounds.

Understanding the properties of neural networks trained via stochastic gradient descent (SGD) is at the heart of the theory of deep learning. In this work, we take a mean-field view, and consider a two-layer ReLU network trained via noisy-SGD for a univariate regularized regression problem. Our main result is that SGD with vanishingly small noise injected in the gradients is biased towards a simple solution: at convergence, the ReLU network implements a piecewise linear map of the inputs, and the number of knot'' points -- i.e., points where the tangent of the ReLU network estimator changes -- between two consecutive training inputs is at most three. In particular, as the number of neurons of the network grows, the SGD dynamics is captured by the solution of a gradient flow and, at convergence, the distribution of the weights approaches the unique minimizer of a related free energy, which has a Gibbs form. Our key technical contribution consists in the analysis of the estimator resulting from this minimizer: we show that its second derivative vanishes everywhere, except at some specific locations which represent theknot'' points. We also provide empirical evidence that knots at locations distinct from the data points might occur, …

Learning optimal individualized treatment rules (ITRs) has become increasingly important in the modern era of precision medicine. Many statistical and machine learning methods for learning optimal ITRs have been developed in the literature. However, most existing methods are based on data collected from traditional randomized controlled trials and thus cannot take advantage of the accumulative evidence when patients enter the trials sequentially. It is also ethically important that future patients should have a high probability to be treated optimally based on the updated knowledge so far. In this work, we propose a new design called sequentially rule-adaptive trials to learn optimal ITRs based on the contextual bandit framework, in contrast to the response-adaptive design in traditional adaptive trials. In our design, each entering patient will be allocated with a high probability to the current best treatment for this patient, which is estimated using the past data based on some machine learning algorithm (for example, outcome weighted learning in our implementation). We explore the tradeoff between training and test values of the estimated ITR in single-stage problems by proving theoretically that for a higher probability of following the estimated ITR, the training value converges to the optimal value at a faster …

Many current applications in data science need rich model classes to adequately represent the statistics that may be driving the observations. Such rich model classes may be too complex to admit uniformly consistent estimators. In such cases, it is conventional to settle for estimators with guarantees on convergence rate where the performance can be bounded in a model-dependent way, i.e. pointwise consistent estimators. But this viewpoint has the practical drawback that estimator performance is a function of the unknown model within the model class that is being estimated. Even if an estimator is consistent, how well it is doing at any given time may not be clear, no matter what the sample size of the observations. In these cases, a line of analysis favors sample dependent guarantees. We explore this framework by studying rich model classes that may only admit pointwise consistency guarantees, yet enough information about the unknown model driving the observations needed to gauge estimator accuracy can be inferred from the sample at hand. In this paper we obtain a novel characterization of lossless compression problems over a countable alphabet in the data-derived framework in terms of what we term deceptive distributions. We also show that the ability …

We consider infinite-horizon discounted Markov decision problems with finite state and action spaces and study the convergence rates of the projected policy gradient method and a general class of policy mirror descent methods, all with direct parametrization in the policy space. First, we develop a theory of weak gradient-mapping dominance and use it to prove sharp sublinear convergence rate of the projected policy gradient method. Then we show that with geometrically increasing step sizes, a general class of policy mirror descent methods, including the natural policy gradient method and a projected Q-descent method, all enjoy a linear rate of convergence without relying on entropy or other strongly convex regularization. Finally, we also analyze the convergence rate of an inexact policy mirror descent method and estimate its sample complexity under a simple generative model.

Block coordinate descent (BCD) methods are widely used for large-scale numerical optimization because of their cheap iteration costs, low memory requirements, amenability to parallelization, and ability to exploit problem structure. Three main algorithmic choices influence the performance of BCD methods: the block partitioning strategy, the block selection rule, and the block update rule. In this paper we explore all three of these building blocks and propose variations for each that can significantly improve the progress made by each BCD iteration. We (i) propose new greedy block-selection strategies that guarantee more progress per iteration than the Gauss-Southwell rule; (ii) explore practical issues like how to implement the new rules when using "variable" blocks; (iii) explore the use of message-passing to compute matrix or Newton updates efficiently on huge blocks for problems with sparse dependencies between variables; and (iv) consider optimal active manifold identification, which leads to bounds on the "active-set complexity" of BCD methods and leads to superlinear convergence for certain problems with sparse solutions (and in some cases finite termination at an optimal solution). We support all of our findings with numerical results for the classic machine learning problems of least squares, logistic regression, multi-class logistic regression, label propagation, and …

Imposing orthogonality on the layers of neural networks is known to facilitate the learning by limiting the exploding/vanishing of the gradient; decorrelate the features; improve the robustness. This paper studies the theoretical properties of orthogonal convolutional layers. We establish necessary and sufficient conditions on the layer architecture guaranteeing the existence of an orthogonal convolutional transform. The conditions prove that orthogonal convolutional transforms exist for almost all architectures used in practice for 'circular' padding. We also exhibit limitations with 'valid' boundary conditions and 'same' boundary conditions with zero-padding. Recently, a regularization term imposing the orthogonality of convolutional layers has been proposed, and impressive empirical results have been obtained in different applications (Wang et al., 2020). The second motivation of the present paper is to specify the theory behind this. We make the link between this regularization term and orthogonality measures. In doing so, we show that this regularization strategy is stable with respect to numerical and optimization errors and that, in the presence of small errors and when the size of the signal/image is large, the convolutional layers remain close to isometric. The theoretical results are confirmed with experiments and the landscape of the regularization term is studied. Experiments on real …

Many real-world structured prediction problems need machine learning to capture data distribution and constraint reasoning to ensure structure validity. Nevertheless, constrained structured prediction is still limited in real-world applications because of the lack of tools to bridge constraint satisfaction and machine learning. In this paper, we propose COnstraint REasoning embedded Structured Prediction (Core-Sp), a scalable constraint reasoning and machine learning integrated approach for learning over structured domains. We propose to embed decision diagrams, a popular constraint reasoning tool, as a fully-differentiable module into deep neural networks for structured prediction. We also propose an iterative search algorithm to automate the searching process of the best Core-Sp structure. We evaluate Core-Sp on three applications: vehicle dispatching service planning, if-then program synthesis, and text2SQL generation. The proposed Core-Sp module demonstrates superior performance over state-of-the-art approaches in all three applications. The structures generated with Core-Sp satisfy 100% of the constraints when using exact decision diagrams. In addition, Core-Sp boosts learning performance by reducing the modeling space via constraint satisfaction.

Many important machine learning problems can be formulated as highly constrained convex optimization problems. One important example is metric constrained problems. In this paper, we show that standard optimization techniques can not be used to solve metric constrained problem. To solve such problems, we provide a general active set framework, called Project and Forget, and several variants thereof that use Bregman projections. Project and Forget is a general purpose method that can be used to solve highly constrained convex problems with many (possibly exponentially) constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithms converge to the global optimal solution and have a linear rate of convergence. We demonstrate that using our method, we can solve large problem instances of general weighted correlation clustering, metric nearness, information theoretic metric learning and quadratically regularized optimal transport; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

CleanRL is an open-source library that provides high-quality single-file implementations of Deep Reinforcement Learning (DRL) algorithms. These single-file implementations are self-contained algorithm variant files such as dqn.py, ppo.py, and ppo_atari.py that individually include all algorithm variant's implementation details. Such a paradigm significantly reduces the complexity and the lines of code (LOC) in each implemented variant, which makes them quicker and easier to understand. This paradigm gives the researchers the most fine-grained control over all aspects of the algorithm in a single file, allowing them to prototype novel features quickly. Despite having succinct implementations, CleanRL's codebase is thoroughly documented and benchmarked to ensure performance is on par with reputable sources. As a result, CleanRL produces a repository tailor-fit for two purposes: 1) understanding all implementation details of DRL algorithms and 2) quickly prototyping novel features. CleanRL's source code can be found at https://github.com/vwxyzjn/cleanrl.

Bayesian Neural Networks with Latent Variables (BNN+LVs) capture predictive uncertainty by explicitly modeling model uncertainty (via priors on network weights) and environmental stochasticity (via a latent input noise variable). In this work, we first show that BNN+LV suffers from a serious form of non-identifiability: explanatory power can be transferred between the model parameters and latent variables while fitting the data equally well. We demonstrate that as a result, in the limit of infinite data, the posterior mode over the network weights and latent variables is asymptotically biased away from the ground-truth. Due to this asymptotic bias, traditional inference methods may in practice yield parameters that generalize poorly and misestimate uncertainty. Next, we develop a novel inference procedure that explicitly mitigates the effects of likelihood non-identifiability during training and yields high-quality predictions as well as uncertainty estimates. We demonstrate that our inference method improves upon benchmark methods across a range of synthetic and real data-sets.

We introduce a flexible framework that produces high-quality almost-exact matches for causal inference. Most prior work in matching uses ad-hoc distance metrics, often leading to poor quality matches, particularly when there are irrelevant covariates. In this work, we learn an interpretable distance metric for matching, which leads to substantially higher quality matches. The learned distance metric stretches the covariate space according to each covariate's contribution to outcome prediction: this stretching means that mismatches on important covariates carry a larger penalty than mismatches on irrelevant covariates. Our ability to learn flexible distance metrics leads to matches that are interpretable and useful for the estimation of conditional average treatment effects.

We propose algorithms for approximate filtering and smoothing in high-dimensional Factorial hidden Markov models. The approximation involves discarding, in a principled way, likelihood factors according to a notion of locality in a factor graph associated with the emission distribution. This allows the exponential-in-dimension cost of exact filtering and smoothing to be avoided. We prove that the approximation accuracy, measured in a local total variation norm, is "dimension-free" in the sense that as the overall dimension of the model increases the error bounds we derive do not necessarily degrade. A key step in the analysis is to quantify the error introduced by localizing the likelihood function in a Bayes' rule update. The factorial structure of the likelihood function which we exploit arises naturally when data have known spatial or network structure. We demonstrate the new algorithms on synthetic examples and a London Underground passenger flow problem, where the factor graph is effectively given by the train network.

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and they often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting in improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. High-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of benchmark data sets from three different databases exhibit advantages of the proposed methods.

We formalize constraint-based structure learning of the "true" causal graph from observed data when unobserved variables are also existent. We provide conditions for a "natural" family of constraint-based structure-learning algorithms that output graphs that are Markov equivalent to the causal graph. Under the faithfulness assumption, this natural family contains all exact structure-learning algorithms. We also provide a set of assumptions, under which any natural structure-learning algorithm outputs Markov equivalent graphs to the causal graph. These assumptions can be thought of as a relaxation of faithfulness, and most of them can be directly tested from (the underlying distribution) of the data, particularly when one focuses on structural causal models. We specialize the definitions and results for structural causal models.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review …

We propose a novel framework to study asynchronous federated learning optimization with delays in gradient updates. Our theoretical framework extends the standard FedAvg aggregation scheme by introducing stochastic aggregation weights to represent the variability of the clients update time, due for example to heterogeneous hardware capabilities. Our formalism applies to the general federated setting where clients have heterogeneous datasets and perform at least one step of stochastic gradient descent (SGD). We demonstrate convergence for such a scheme and provide sufficient conditions for the related minimum to be the optimum of the federated problem. We show that our general framework applies to existing optimization schemes including centralized learning, FedAvg, asynchronous FedAvg, and FedBuff. The theory here provided allows drawing meaningful guidelines for designing a federated learning experiment in heterogeneous conditions. In particular, we develop in this work FedFix, a novel extension of FedAvg enabling efficient asynchronous federated training while preserving the convergence stability of synchronous aggregation. We empirically demonstrate our theory on a series of experiments showing that asynchronous FedAvg leads to fast convergence at the expense of stability, and we finally demonstrate the improvements of FedFix over synchronous and asynchronous FedAvg.

Relational databases are a successful model for data storage, and rely on query languages for information retrieval. Most of these query languages are based on relational algebra, a mathematical formalization at the core of relational models. Knowledge graphs are flexible data storage structures that allow for knowledge completion using machine learning techniques. Knowledge hypergraphs generalize knowledge graphs by allowing multi-argument relations. This work studies knowledge hypergraph completion through the lens of relational algebra and its core operations. We explore the space between relational algebra foundations and machine learning techniques for knowledge completion. We investigate whether such methods can capture high-level abstractions in terms of relational algebra operations. We propose a simple embedding-based model called Relational Algebra Embedding (ReAlE) that performs link prediction in knowledge hypergraphs. We show theoretically that ReAlE is fully expressive and can represent the relational algebra operations of renaming, projection, set union, selection, and set difference. We verify experimentally that ReAlE outperforms state-of-the-art models in knowledge hypergraph completion, and in representing each of these primitive relational algebra operations. For the latter experiment, we generate a synthetic knowledge hypergraph, for which we design an algorithm based on the Erdos-R'enyi model for generating random graphs.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the …

Data driven individualized decision making problems have received a lot of attentions in recent years. In particular, decision makers aim to determine the optimal Individualized Treatment Rule (ITR) so that the expected specified outcome averaging over heterogeneous patient-specific characteristics is maximized. Many existing methods deal with binary or a moderate number of treatment arms and may not take potential treatment effect structure into account. However, the effectiveness of these methods may deteriorate when the number of treatment arms becomes large. In this article, we propose GRoup Outcome Weighted Learning (GROWL) to estimate the latent structure in the treatment space and the optimal group-structured ITRs through a single optimization. In particular, for estimating group-structured ITRs, we utilize the Reinforced Angle based Multicategory Support Vector Machines (RAMSVM) to learn group-based decision rules under the weighted angle based multi-class classification framework. Fisher consistency, the excess risk bound, and the convergence rate of the value function are established to provide a theoretical guarantee for GROWL. Extensive empirical results in simulation studies and real data analysis demonstrate that GROWL enjoys better performance than several other existing methods.

Agents that can learn to imitate behaviours observed in video -- without having direct access to internal state or action information of the observed agent -- are more suitable for learning in the natural world. However, formulating a reinforcement learning (RL) agent that facilitates this goal remains a significant challenge. We approach this challenge using contrastive training to learn a reward function by comparing an agent's behaviour with a single demonstration. We use a Siamese recurrent neural network architecture to learn rewards in space and time between motion clips while training an RL policy to minimize this distance. Through experimentation, we also find that the inclusion of multi-task data and additional image encoding losses improve the temporal consistency of the learned rewards and, as a result, significantly improve policy learning. We demonstrate our approach on simulated humanoid, dog, and raptor agents in 2D and quadruped and humanoid agents in 3D. We show that our method outperforms current state-of-the-art techniques and can learn to imitate behaviours from a single video demonstration.

Although deep learning has made great progress in recent years, the exploding economic and environmental costs of training neural networks are becoming unsustainable. To address this problem, there has been a great deal of research on algorithmically-efficient deep learning, which seeks to reduce training costs not at the hardware or implementation level, but through changes in the semantics of the training program. In this paper, we present a structured and comprehensive overview of the research in this field. First, we formalize the algorithmic speedup problem, then we use fundamental building blocks of algorithmically efficient training to develop a taxonomy. Our taxonomy highlights commonalities of seemingly disparate methods and reveals current research gaps. Next, we present evaluation best practices to enable comprehensive, fair, and reliable comparisons of speedup techniques. To further aid research and applications, we discuss common bottlenecks in the training pipeline (illustrated via experiments) and offer taxonomic mitigation strategies for them. Finally, we highlight some unsolved research challenges and present promising future directions.

We study a family of adversarial multiclass classification problems and provide equivalent reformulations in terms of: 1) a family of generalized barycenter problems introduced in the paper and 2) a family of multimarginal optimal transport problems where the number of marginals is equal to the number of classes in the original classification problem. These new theoretical results reveal a rich geometric structure of adversarial learning problems in multiclass classification and extend recent results restricted to the binary classification setting. A direct computational implication of our results is that by solving either the barycenter problem and its dual, or the MOT problem and its dual, we can recover the optimal robust classification rule and the optimal adversarial strategy for the original adversarial problem. Examples with synthetic and real data illustrate our results.

A graph homomorphism is a map between two graphs that preserves adjacency relations. We consider the problem of sampling a random graph homomorphism from a graph into a large network. We propose two complementary MCMC algorithms for sampling random graph homomorphisms and establish bounds on their mixing times and the concentration of their time averages. Based on our sampling algorithms, we propose a novel framework for network data analysis that circumvents some of the drawbacks in methods based on independent and neighborhood sampling. Various time averages of the MCMC trajectory give us various computable observables, including well-known ones such as homomorphism density and average clustering coefficient and their generalizations. Furthermore, we show that these network observables are stable with respect to a suitably renormalized cut distance between networks. We provide various examples and simulations demonstrating our framework through synthetic networks. We also \commHL{demonstrate the performance of} our framework on the tasks of network clustering and subgraph classification on the Facebook100 dataset and on Word Adjacency Networks of a set of classic novels.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multitask learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors’ estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty in both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performance when dealing with group-structured data. The model handles irregular grids of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real data sets. The overall algorithm, called MagmaClust, is publicly available as an R package.

Geo-tagged images are publicly available in large quantities, whereas labels such as object classes are rather scarce and expensive to collect. Meanwhile, contrastive learning has achieved tremendous success in various natural image and language tasks with limited labeled data. However, existing methods fail to fully leverage geospatial information, which can be paramount to distinguishing objects that are visually similar. To directly leverage the abundant geospatial information associated with images in pre-training, fine-tuning, and inference stages, we present Contrastive Spatial Pre-Training (CSP), a self-supervised learning framework for geo-tagged images. We use a dual-encoder to separately encode the images and their corresponding geo-locations, and use contrastive objectives to learn effective location representations from images, which can be transferred to downstream supervised tasks such as image classification. Experiments show that CSP can improve model performance on both iNat2018 and fMoW datasets. Especially, on iNat2018, CSP significantly boosts the model performance with 10-34% relative improvement with various labeled training data sampling ratios.

Pretraining on a large-scale corpus has become a standard method to build general language models (LMs). Adapting a model to new data distributions targeting different downstream tasks poses significant challenges. Naive fine-tuning may incur catastrophic forgetting when the over-parameterized LMs overfit the new data but fail to preserve the pretrained features. Lifelong learning (LLL) aims to enable information systems to learn from a continuous data stream across time. However, most prior work modifies the training recipe assuming a static fixed network architecture. We find that additional model capacity and proper regularization are key elements to achieving strong LLL performance. Thus, we propose Lifelong-MoE, an extensible MoE (Mixture-of-Experts) architecture that dynamically adds model capacity via adding experts with regularized pretaining. Our results show that by only introducing a limited number of extra experts while keeping the computation cost constant, our model can steadily adapt to data distribution shifts while preserving the previous knowledge. Compared to existing lifelong learning approaches, Lifelong-MoE achieves better few-shot performance on NLP tasks. More impressively, Lifelong-MoE surpasses multi-task learning on 19 downstream NLU tasks.

The wide application of pre-trained models is driving the trend of once-for-all training in one-shot neural architecture search (NAS). However, training within a huge sample space damages the performance of individual subnets and requires much computation to search for a optimal model. In this paper, we present PreNAS, a search-free NAS approach that accentuates target models in one-shot training. Specifically, the sample space is dramatically reduced in advance by a zero-cost selector, and weight-sharing one-shot training is performed on the preferred architectures to alleviate update conflicts. Extensive experiments have demonstrated that PreNAS consistently outperforms state-of-the-art one-shot NAS competitors for both Vision Transformer and convolutional architectures, and importantly, enables instant specialization with zero search cost. Our code is available at https://github.com/tinyvision/PreNAS.

Non-local interactions play a vital role in boosting performance for image restoration. However, local window Transformer has been preferred due to its efficiency for processing high-resolution images. The superiority in efficiency comes at the cost of sacrificing the ability to model non-local interactions. In this paper, we present that local window Transformer can also function as modeling non-local interactions. The counterintuitive function is based on the permutation-equivariance of self-attention. The basic principle is quite simple: by randomly shuffling the input, local self-attention also has the potential to model non-local interactions without introducing extra parameters. Our random shuffle strategy enjoys elegant theoretical guarantees in extending the local scope. The resulting Transformer dubbed ShuffleFormer is capable of processing high-resolution images efficiently while modeling non-local interactions. Extensive experiments demonstrate the effectiveness of ShuffleFormer across a variety of image restoration tasks, including image denoising, deraining, and deblurring. Code is available at https://github.com/jiexiaou/ShuffleFormer.

Modern machine learning models deployed in the wild can encounter both covariate and semantic shifts, giving rise to the problems of out-of-distribution (OOD) generalization and OOD detection respectively. While both problems have received significant research attention lately, they have been pursued independently. This may not be surprising, since the two tasks have seemingly conflicting goals. This paper provides a new unified approach that is capable of simultaneously generalizing to covariate shifts while robustly detecting semantic shifts. We propose a margin-based learning framework that exploits freely available unlabeled data in the wild that captures the environmental test-time OOD distributions under both covariate and semantic shifts. We show both empirically and theoretically that the proposed margin constraint is the key to achieving both OOD generalization and detection. Extensive experiments show the superiority of our framework, outperforming competitive baselines that specialize in either OOD generalization or OOD detection. Code is publicly available at https://github.com/deeplearning-wisc/scone.

State of the art reinforcement learning has enabled training agents on tasks of ever increasing complexity. However, the current paradigm tends to favor training agents from scratch on every new task or on collections of tasks with a view towards generalizing to novel task configurations. The former suffers from poor data efficiency while the latter is difficult when test tasks are out-of-distribution. Agents that can effectively transfer their knowledge about the world pose a potential solution to these issues. In this paper, we investigate transfer learning in the context of model-based agents. Specifically, we aim to understand where exactly environment models have an advantage and why. We find that a model-based approach outperforms controlled model-free baselines for transfer learning. Through ablations, we show that both the policy and dynamics model learnt through exploration matter for successful transfer. We demonstrate our results across three domains which vary in their requirements for transfer: in-distribution procedural (Crafter), in-distribution identical (RoboDesk), and out-of-distribution (Meta-World). Our results show that intrinsic exploration combined with environment models present a viable direction towards agents that are self-supervised and able to generalize to novel reward functions.

The class-wise training losses often diverge as a result of the various levels of intra-class and inter-class appearance variation, and we find that the diverging class-wise training losses cause the uncalibrated prediction with its reliability. To resolve the issue, we propose a new calibration method to synchronize the class-wise training losses. We design a new training loss to alleviate the variance of class-wise training losses by using multiple class-wise scaling factors. Since our framework can compensate the training losses of overfitted classes with those of under-fitted classes, the integrated training loss is preserved, preventing the performance drop even after the model calibration. Furthermore, our method can be easily employed in the post-hoc calibration methods, allowing us to use the pre-trained model as an initial model and reduce the additional computation for model calibration. We validate the proposed framework by employing it in the various post-hoc calibration methods, which generally improves calibration performance while preserving accuracy, and discover through the investigation that our approach performs well with unbalanced datasets and untuned hyperparameters.

Mixup, a simple data augmentation method that randomly mixes two data points via linear interpolation, has been extensively applied in various deep learning applications to gain better generalization. However, its theoretical explanation remains largely unclear. In this work, we aim to seek a fundamental understanding of the benefits of Mixup. We first show that Mixup using different linear interpolation parameters for features and labels can still achieve similar performance as standard Mixup. This indicates that the intuitive linearity explanation in Zhang et al., (2018) may not fully explain the success of Mixup. Then, we perform a theoretical study of Mixup from the feature learning perspective. We consider a feature-noise data model and show that Mixup training can effectively learn the rare features (appearing in a small fraction of data) from its mixture with the common features (appearing in a large fraction of data). In contrast, standard training can only learn the common features but fails to learn the rare features, thus suffering from bad generalization performance. Moreover, our theoretical analysis also shows that the benefits of Mixup for feature learning are mostly gained in the early training phase, based on which we propose to apply early stopping in Mixup. Experimental …

In contrastive learning, the choice of "view" controls the information that the representation captures and influences the performance of the model. However, leading graph contrastive learning methods generally produce views via random corruption or learning, which could lead to the loss of essential information and alteration of semantic information. An anchor view that maintains the essential information of input graphs for contrastive learning has been hardly investigated. In this paper, based on the theory of graph information bottleneck, we deduce the definition of this anchor view; put differently, the anchor view with essential information of input graph is supposed to have the minimal structural uncertainty. Furthermore, guided by structural entropy, we implement the anchor view, termed SEGA, for graph contrastive learning. We extensively validate the proposed anchor view on various benchmarks regarding graph classification under unsupervised, semi-supervised, and transfer learning and achieve significant performance boosts compared to the state-of-the-art methods.

Discovering knowledge about which types of events influence others, using datasets of event sequences without time stamps, has several practical applications. While neural sequence models are able to capture complex and potentially long-range historical dependencies, they often lack the interpretability of simpler models for event sequence dynamics. We provide a novel neural framework in such a setting - a probabilistic attention-to-influence neural model - which not only captures complex instance-wise interactions between events but also learns influencers for each event type of interest. Given event sequence data and a prior distribution on type-wise influence, we efficiently learn an approximate posterior for type-wise influence by an attention-to-influence transformation using variational inference. Our method subsequently models the conditional likelihood of sequences by sampling the above posterior to focus attention on influencing event types. We motivate our general framework and show improved performance in experiments compared to existing baselines on synthetic data as well as real-world benchmarks, for tasks involving prediction and influencing set identification.

We present CTreeOT, a convergent, differentiable algorithm for matching two trees when each tree is conditioned on some input. Such conditional tree matching is useful for light-weight, few-shot adaptation of tree prediction models without parameter fine-tuning. CTreeOT includes an alignment algorithm that extends the popular Sinkhorn algorithm for matching tree nodes while supporting constraints on tree edges. The algorithm involves alternating between matrix rescaling and message passing updates, and can be efficiently expressed as GPU tensor operations. The second part of CTreeOT is fine-grained relevance-based reweighting of nodes that makes the match scores useful for prediction tasks. We demonstrate the usefulness of CTreeOT for cross-schema adaptation of Text-to-SQL, a popular semantic parsing task. We show that compared to state-of-the-art methods, we achieve significant increase in adaptation accuracy.

We consider guiding denoising diffusion models with general differentiable loss functions in a plug-and-play fashion, enabling controllable generation without additional training. This paradigm, termed Loss-Guided Diffusion (LGD), can easily be integrated into all diffusion models and leverage various efficient samplers. Despite the benefits, the resulting guidance term is, unfortunately, an intractable integral and needs to be approximated. Existing methods compute the guidance term based on a point estimate. However, we show that such approaches have significant errors over the scale of the approximations. To address this issue, we propose a Monte Carlo method that uses multiple samples from a suitable distribution to reduce bias. Our method is effective in various synthetic and real-world settings, including image super-resolution, text or label-conditional image generation, and controllable motion synthesis. Notably, we show how our method can be applied to control a pretrained motion diffusion model to follow certain paths and avoid obstacles that are proven challenging to prior methods.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Self-supervised learning (SSL) speech models such as wav2vec and HuBERT have demonstrated state-of-the-art performance on automatic speech recognition (ASR) and proved to be extremely useful in low label-resource settings. However, the success of SSL models has yet to transfer to utterance-level tasks such as speaker, emotion, and language recognition, which still require supervised fine-tuning of the SSL models to obtain good performance. We argue that the problem is caused by the lack of disentangled representations and an utterance-level learning objective for these tasks. Inspired by how HuBERT uses clustering to discover hidden acoustic units, we formulate a factor analysis (FA) model that uses the discovered hidden acoustic units to align the SSL features. The underlying utterance-level representations are disentangled using probabilistic inference on the aligned features. Furthermore, the variational lower bound derived from the FA model provides an utterance-level objective, allowing error gradients to be backpropagated to the Transformer layers to learn highly discriminative acoustic units. When used in conjunction with HuBERT's masked prediction training, our models outperform the current best model, WavLM, on all utterance-level non-semantic tasks on the SUPERB benchmark with only 20% of labeled data.

Self-supervised learning (SSL) learns high-quality representations from large pools of unlabeled training data. As datasets grow larger, it becomes crucial to identify the examples that contribute the most to learning such representations. This enables efficient SSL by reducing the volume of data required. Nevertheless, quantifying the value of examples for SSL has remained an open question. In this work, we address this problem for the first time, by proving that examples that contribute the most to contrastive SSL are those that have the most similar augmentations to other examples, in expectation. We provide rigorous guarantees for the generalization performance of contrastive learning on such subsets. Through extensive experiments, we show that we can safely exclude 20% of examples from CIFAR100 and 40% from STL10 and TinyImageNet, without affecting downstream task performance. In general, subsets selected by our method outperform random subsets by over 3% across these datasets. Interestingly, we also discover the subsets that contribute the most to contrastive learning are those that contribute the least to supervised learning.

In-context learning (ICL) is a type of prompting where a transformer model operates on a sequence of (input, output) examples and performs inference on-the-fly. In this work, we formalize in-context learning as an algorithm learning problem where a transformer model implicitly constructs a hypothesis function at inference-time. We first explore the statistical aspects of this abstraction through the lens of multitask learning: We obtain generalization bounds for ICL when the input prompt is (1) a sequence of i.i.d. (input, label) pairs or (2) a trajectory arising from a dynamical system. The crux of our analysis is relating the excess risk to the stability of the algorithm implemented by the transformer. We characterize when transformer/attention architecture provably obeys the stability condition and also provide empirical verification. For generalization on unseen tasks, we identify an inductive bias phenomenon in which the transfer learning risk is governed by the task complexity and the number of MTL tasks in a highly predictable manner. Finally, we provide numerical evaluations that (1) demonstrate transformers can indeed implement near-optimal algorithms on classical regression problems with i.i.d. and dynamic data, (2) provide insights on stability, and (3) verify our theoretical predictions.

Recent studies have shown that paddings in convolutional neural networks encode absolute position information which can negatively affect the model performance for certain tasks. However, existing metrics for quantifying the strength of positional information remain unreliable and frequently lead to erroneous results. To address this issue, we propose novel metrics for measuring and visualizing the encoded positional information. We formally define the encoded information as Position-information Pattern from Padding (PPP) and conduct a series of experiments to study its properties as well as its formation. The proposed metrics measure the presence of positional information more reliably than the existing metrics based on PosENet and tests in F-Conv. We also demonstrate that for any extant (and proposed) padding schemes, PPP is primarily a learning artifact and is less dependent on the characteristics of the underlying padding schemes.

The recent integration of deep learning and pairwise similarity annotation-based constrained clustering---i.e., deep constrained clustering (DCC)---has proven effective for incorporating weak supervision into massive data clustering: Less than 1% of pair similarity annotations can often substantially enhance the clustering accuracy. However, beyond empirical successes, there is a lack of understanding of DCC. In addition, many DCC paradigms are sensitive to annotation noise, but performance-guaranteed noisy DCC methods have been largely elusive. This work first takes a deep look into a recently emerged logistic loss function of DCC, and characterizes its theoretical properties. Our result shows that the logistic DCC loss ensures the identifiability of data membership under reasonable conditions, which may shed light on its effectiveness in practice. Building upon this understanding, a new loss function based on geometric factor analysis is proposed to fend against noisy annotations. It is shown that even under unknown annotation confusions, the data membership can still be provably identified under our proposed learning criterion. The proposed approach is tested over multiple datasets to validate our claims.

Clustering (or community detection) on multilayer graphs poses several additional complications with respect to standard graphs as different layers may be characterized by different structures and types of information. One of the major challenges is to establish the extent to which each layer contributes to the cluster assignment in order to effectively take advantage of the multilayer structure and improve upon the classification obtained using the individual layers or their union. However, making an informed a-priori assessment about the clustering information content of the layers can be very complicated. In this work, we assume a semi-supervised learning setting, where the class of a small percentage of nodes is initially provided, and we propose a parameter-free Laplacian-regularized model that learns an optimal nonlinear combination of the different layers from the available input labels. The learning algorithm is based on a Frank-Wolfe optimization scheme with inexact gradient, combined with a modified Label Propagation iteration. We provide a detailed convergence analysis of the algorithm and extensive experiments on synthetic and real-world datasets, showing that the proposed method compares favourably with a variety of baselines and outperforms each individual layer when used in isolation.

Offline reinforcement learning (RL) aims to find an optimal policy for sequential decision-making using a pre-collected dataset, without further interaction with the environment. Recent theoretical progress has focused on developing sample-efficient offline RL algorithms with various relaxed assumptions on data coverage and function approximators, especially to handle the case with excessively large state-action spaces. Among them, the framework based on the linear-programming (LP) reformulation of Markov decision processes has shown promise: it enables sample-efficient offline RL with function approximation, under only partial data coverage and realizability assumptions on the function classes, with favorable computational tractability. In this work, we revisit the LP framework for offline RL, and provide a new reformulation that advances the existing results in several aspects, relaxing certain assumptions and achieving optimal statistical rates in terms of sample size. Our key enabler is to introduce proper constraints in the reformulation, instead of using any regularization as in the literature, also with careful choices of the function classes and initial state distributions. We hope our insights bring into light the use of LP formulations and the induced primal-dual minimax optimization, in offline RL.

Continuous monitoring with an ever-increasing number of sensors has become ubiquitous across many application domains. However, acquired time series are typically high-dimensional and difficult to interpret. Expressive deep learning (DL) models have gained popularity for dimensionality reduction, but the resulting latent space often remains difficult to interpret. In this work we propose SOM-CPC, a model that visualizes data in an organized 2D manifold, while preserving higher-dimensional information. We address a largely unexplored and challenging set of scenarios comprising high-rate time series, and show on both synthetic and real-life data (physiological data and audio recordings) that SOM-CPC outperforms strong baselines like DL-based feature extraction, followed by conventional dimensionality reduction techniques, and models that jointly optimize a DL model and a Self-Organizing Map (SOM). SOM-CPC has great potential to acquire a better understanding of latent patterns in high-rate data streams.

With recent advances in natural language processing, rationalization becomes an essential self-explaining diagram to disentangle the black box by selecting a subset of input texts to account for the major variation in prediction. Yet, existing association-based approaches on rationalization cannot identify true rationales when two or more snippets are highly inter-correlated and thus provide a similar contribution to prediction accuracy, so-called spuriousness. To address this limitation, we novelly leverage two causal desiderata, non-spuriousness and efficiency, into rationalization from the causal inference perspective. We formally define a series of probabilities of causation based on a newly proposed structural causal model of rationalization, with its theoretical identification established as the main component of learning necessary and sufficient rationales. The superior performance of the proposed causal rationalization is demonstrated on real-world review and medical datasets with extensive experiments compared to state-of-the-art methods.

Graph size generalization is hard for Message passing neural networks (MPNNs). The graph-level classification performance of MPNNs degrades across various graph sizes. Recently, theoretical studies reveal that a slow uncontrollable convergence rate w.r.t. graph size could adversely affect the size generalization. To address the uncontrollable convergence rate caused by correlations across nodes in the underlying dimensional signal-generating space, we propose to use Wasserstein barycenters as graph-level consensus to combat node-level correlations. Methodologically, we propose a Wasserstein barycenter matching (WBM) layer that represents an input graph by Wasserstein distances between its MPNN-filtered node embeddings versus some learned class-wise barycenters. Theoretically, we show that the convergence rate of an MPNN with a WBM layer is controllable and independent to the dimensionality of the signal-generating space. Thus MPNNs with WBM layers are less susceptible to slow uncontrollable convergence rate and size variations. Empirically, the WBM layer improves the size generalization over vanilla MPNNs with different backbones (e.g., GCN, GIN, and PNA) significantly on real-world graph datasets.

Recent work on neural algorithmic reasoning has investigated the reasoning capabilities of neural networks, effectively demonstrating they can learn to execute classical algorithms on unseen data coming from the train distribution. However, the performance of existing neural reasoners significantly degrades on out-of-distribution (OOD) test data, where inputs have larger sizes. In this work, we make an important observation: there are many different inputs for which an algorithm will perform certain intermediate computations identically. This insight allows us to develop data augmentation procedures that, given an algorithm's intermediate trajectory, produce inputs for which the target algorithm would have exactly the same next trajectory step. We ensure invariance in the next-step prediction across such inputs, by employing a self-supervised objective derived by our observation, formalised in a causal graph. We prove that the resulting method, which we call Hint-ReLIC, improves the OOD generalisation capabilities of the reasoner. We evaluate our method on the CLRS algorithmic reasoning benchmark, where we show up to 3x improvements on the OOD test data.

We introduce a value-based RL agent, which we call BBF, that achieves super-human performance in the Atari 100K benchmark. BBF relies on scaling the neural networks used for value estimation, as well as a number of other design choices that enable this scaling in a sample-efficient manner. We conduct extensive analyses of these design choices and provide insights for future work. We end with a discussion about updating the goalposts for sample-efficient RL research on the ALE. We make our code and data publicly available at https://github.com/google-research/google-research/tree/master/biggerbetterfaster.

We study variance-dependent regret bounds for Markov decision processes (MDPs). Algorithms with variance-dependent regret guarantees can automatically exploit environments with low variance (e.g., enjoying constant regret on deterministic MDPs). The existing algorithms are either variance-independent or suboptimal. We first propose two new environment norms to characterize the fine-grained variance properties of the environment. For model-based methods, we design a variant of the MVP algorithm (Zhang et al., 2021a). We apply new analysis techniques to demonstrate that this algorithm enjoys variance-dependent bounds with respect to the norms we propose. In particular, this bound is simultaneously minimax optimal for both stochastic and deterministic MDPs, the first result of its kind. We further initiate the study on model-free algorithms with variance-dependent regret bounds by designing a reference-function-based algorithm with a novel capped-doubling reference update schedule. Lastly, we also provide lower bounds to complement our upper bounds.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees while achieving competitive empirical performance.

The speed of gradient descent for convex Lipschitz functions is highly dependent on the choice of learning rate. Setting the learning rate to achieve the optimal convergence rate requires knowing the distance D from the initial point to the solution set. In this work, we describe a single-loop method, with no back-tracking or line searches, which does not require knowledge of D yet asymptotically achieves the optimal rate of convergence for the complexity class of convex Lipschitz functions. Our approach is the first parameter-free method for this class without additional multiplicative log factors in the convergence rate. We present extensive experiments for SGD and Adam variants of our method, where the method automatically matches hand-tuned learning rates across more than a dozen diverse machine learning problems, including large-scale vision and language problems. Our method is practical, efficient and requires no additional function value or gradient evaluations each step. An implementation is provided in the supplementary material.

Recently Chen and Poor initiated the study of learning mixtures of linear dynamical systems. While linear dynamical systems already have wide-ranging applications in modeling time-series data, using mixture models can lead to a better fit or even a richer understanding of underlying subpopulations represented in the data. In this work we give a new approach to learning mixtures of linear dynamical systems that is based on tensor decompositions. As a result, our algorithm succeeds without strong separation conditions on the components, and can be used to compete with the Bayes optimal clustering of the trajectories. Moreover our algorithm works in the challenging partially-observed setting. Our starting point is the simple but powerful observation that the classic Ho-Kalman algorithm is a relative of modern tensor decomposition methods for learning latent variable models. This gives us a playbook for how to extend it to work with more complicated generative models.

Multiview Self-Supervised Learning (MSSL) is based on learning invariances with respect to a set of input transformations. However, invariance partially or totally removes transformation-related information from the representations, which might harm performance for specific downstream tasks that require such information. We propose 2D strUctured and EquivarianT representations (coined DUET), which are 2d representations organized in a matrix structure, and equivariant with respect to transformations acting on the input data. DUET representations maintain information about an input transformation, while remaining semantically expressive. Compared to SimCLR (Chen et al., 2020) (unstructured and invariant) and ESSL (Dangovski et al., 2022) (unstructured and equivariant), the structured and equivariant nature of DUET representations enables controlled generation with lower reconstruction error, while controllability is not possible with SimCLR or ESSL. DUET also achieves higher accuracy for several discriminative tasks, and improves transfer learning.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

One of the fundamental quests of AI is to produce agents that coordinate well with humans. This problem is challenging, especially in domains that lack high quality human behavioral data, because multi-agent reinforcement learning (RL) often converges to different equilibria from the ones that humans prefer. We propose a novel framework, instructRL, that enables humans to specify what kind of strategies they expect from their AI partners through natural language instructions. We use pretrained large language models to generate a prior policy conditioned on the human instruction and use the prior to regularize the RL objective. This leads to the RL agent converging to equilibria that are aligned with human preferences. We show that instructRL converges to human-like policies that satisfy the given instructions in a proof-of-concept environment as well as the challenging Hanabi benchmark. Finally, we show that knowing the language instruction significantly boosts human-AI coordination performance in human evaluations in Hanabi.

In Federated Learning (FL), adaptive optimization is an effective approach to addressing the statistical heterogeneity issue but cannot adapt quickly to concept drifts. In this work, we propose a novel adaptive optimizer called Flash that simultaneously addresses both statistical heterogeneity and the concept drift issues. The fundamental insight is that a concept drift can be detected based on the magnitude of parameter updates that are required to fit the global model to each participating client's local data distribution. Flash uses a two-pronged approach that synergizes client-side early-stopping training to facilitate detection of concept drifts and the server-side drift-aware adaptive optimization to effectively adjust effective learning rate. We theoretically prove that Flash matches the convergence rate of state-of-the-art adaptive optimizers and further empirically evaluate the efficacy of Flash on a variety of FL benchmarks using different concept drift settings.

Training deep neural networks for classification often includes minimizing the training loss beyond the zero training error point. In this phase of training, a "neural collapse" behavior has been observed: the variability of features (outputs of the penultimate layer) of within-class samples decreases and the mean features of different classes approach a certain tight frame structure. Recent works analyze this behavior via idealized unconstrained features models where all the minimizers exhibit exact collapse. However, with practical networks and datasets, the features typically do not reach exact collapse, e.g., because deep layers cannot arbitrarily modify intermediate features that are far from being collapsed. In this paper, we propose a richer model that can capture this phenomenon by forcing the features to stay in the vicinity of a predefined features matrix (e.g., intermediate features). We explore the model in the small vicinity case via perturbation analysis and establish results that cannot be obtained by the previously studied models. For example, we prove reduction in the within-class variability of the optimized features compared to the predefined input features (via analyzing gradient flow on the "central-path" with minimal assumptions), analyze the minimizers in the near-collapse regime, and provide insights on the effect of regularization …

Incremental learning is a machine learning approach that involves training a model on a sequence of tasks, rather than all tasks at once. This ability to learn incrementally from a stream of tasks is crucial for many real-world applications. However, incremental learning is a challenging problem on graph-structured data, as many graph-related problems involve prediction tasks for each individual node, known as Node-wise Graph Incremental Learning (NGIL). This introduces non-independent and non-identically distributed characteristics in the sample data generation process, making it difficult to maintain the performance of the model as new tasks are added. In this paper, we focus on the inductive NGIL problem, which accounts for the evolution of graph structure (structural shift) induced by emerging tasks. We provide a formal formulation and analysis of the problem, and propose a novel regularization-based technique called Structural-Shift-Risk-Mitigation (SSRM) to mitigate the impact of the structural shift on catastrophic forgetting of the inductive NGIL problem. We show that the structural shift can lead to a shift in the input distribution for the existing tasks, and further lead to an increased risk of catastrophic forgetting. Through comprehensive empirical studies with several benchmark datasets, we demonstrate that our proposed method, Structural-Shift-Risk-Mitigation (SSRM), is …

Resource-constrained perception systems such as edge computing and vision-for-robotics require vision models to be both accurate and lightweight in computation and memory usage. While knowledge distillation is a proven strategy to enhance the performance of lightweight classification models, its application to structured outputs like object detection and instance segmentation remains a complicated task, due to the variability in outputs and complex internal network modules involved in the distillation process. In this paper, we propose a simple yet surprisingly effective sequential approach to knowledge distillation that progressively transfers the knowledge of a set of teacher detectors to a given lightweight student. To distill knowledge from a highly accurate but complex teacher model, we construct a sequence of teachers to help the student gradually adapt. Our progressive strategy can be easily combined with existing detection distillation mechanisms to consistently maximize student performance in various settings. To the best of our knowledge, we are the first to successfully distill knowledge from Transformer-based teacher detectors to convolution-based students, and unprecedentedly boost the performance of ResNet-50 based RetinaNet from 36.5% to 42.0% AP and Mask R-CNN from 38.2% to 42.5% AP on the MS COCO benchmark. Code available at https://github.com/Shengcao-Cao/MTPD.

Deep learning methods are highly accurate, yet their opaque decision process prevents them from earning full human trust. Concept-based models aim to address this issue by learning tasks based on a set of human-understandable concepts. However, state-of-the-art concept-based models rely on high-dimensional concept embedding representations which lack a clear semantic meaning, thus questioning the interpretability of their decision process. To overcome this limitation, we propose the Deep Concept Reasoner (DCR), the first interpretable concept-based model that builds upon concept embeddings. In DCR, neural networks do not make task predictions directly, but they build syntactic rule structures using concept embeddings. DCR then executes these rules on meaningful concept truth degrees to provide a final interpretable and semantically-consistent prediction in a differentiable manner. Our experiments show that DCR: (i) improves up to +25% w.r.t. state-of-the-art interpretable concept-based models on challenging benchmarks (ii) discovers meaningful logic rules matching known ground truths even in the absence of concept supervision during training, and (iii), facilitates the generation of counterfactual examples providing the learnt rules as guidance.

Federated Learning (FL) has been a popular approach to enable collaborative learning on multiple parties without exchanging raw data. However, the model performance of FL may degrade a lot due to non-IID data. While many FL algorithms focus on non-IID labels, FL on non-IID features has largely been overlooked. Different from typical FL approaches, the paper proposes a new learning concept called ADCOL (Adversarial Collaborative Learning) for non-IID features. Instead of adopting the widely used model-averaging scheme, ADCOL conducts training in an adversarial way: the server aims to train a discriminator to distinguish the representations of the parties, while the parties aim to generate a common representation distribution. Our experiments show that ADCOL achieves better performance than state-of-the-art FL algorithms on non-IID features.

The output distribution of a neural network (NN) over the entire input space captures the complete input-output mapping relationship, offering in- sights toward a more comprehensive NN under- standing. Exhaustive enumeration or traditional Monte Carlo methods for the entire input space can exhibit impractical sampling time, especially for high-dimensional inputs. To make such difficult sampling computationally feasible, in this paper, we propose a novel Gradient-based Wang-Landau (GWL) sampler. We first draw the connection between the output distribution of a NN and the density of states (DOS) of a physical system. Then, we renovate the classic sampler for the DOS problem, Wang-Landau algorithm, by re-placing its random proposals with gradient-based Monte Carlo proposals. This way, our GWL sampler investigates the under-explored subsets of the input space much more efficiently. Extensive experiments have verified the accuracy of the output distribution generated by GWL and also showcased several interesting findings - for example, in a binary image classification task, both CNN and ResNet mapped the majority of human unrecognizable images to very negative logit values.

Since their introduction, diffusion models have quickly become the prevailing approach to generative modeling in many domains. They can be interpreted as learning the gradients of a time-varying sequence of log-probability density functions. This interpretation has motivated classifier-based and classifier-free guidance as methods for post-hoc control of diffusion models. In this work, we build upon these ideas using the score-based interpretation of diffusion models, and explore alternative ways to condition, modify, and reuse diffusion models for tasks involving compositional generation and guidance. In particular, we investigate why certain types of composition fail using current techniques and present a number of solutions. We conclude that the sampler (not the model) is responsible for this failure and propose new samplers, inspired by MCMC, which enable successful compositional generation. Further, we propose an energy-based parameterization of diffusion models which enables the use of new compositional operators and more sophisticated, Metropolis-corrected samplers. Intriguingly we find these samplers lead to notable improvements in compositional generation across a wide variety of problems such as classifier-guided ImageNet modeling and compositional text-to-image generation.

Activity difference based learning algorithms---such as contrastive Hebbian learning and equilibrium propagation---have been proposed as biologically plausible alternatives to error back-propagation. However, on traditional digital chips these algorithms suffer from having to solve a costly inference problem twice, making these approaches more than two orders of magnitude slower than back-propagation. In the analog realm equilibrium propagation may be promising for fast and energy efficient learning, but states still need to be inferred and stored twice. Inspired by lifted neural networks and compartmental neuron models we propose a simple energy based compartmental neuron model, termed dual propagation, in which each neuron is a dyad with two intrinsic states. At inference time these intrinsic states encode the error/activity duality through their difference and their mean respectively. The advantage of this method is that only a single inference phase is needed and that inference can be solved in layerwise closed-form. Experimentally we show on common computer vision datasets, including Imagenet32x32, that dual propagation performs equivalently to back-propagation both in terms of accuracy and runtime.

We provide an efficient implementation of the backpropagation algorithm, specialized to the case where the weights of the neural network being trained are sparse. Our algorithm is general, as it applies to arbitrary (unstructured) sparsity and common layer types (e.g., convolutional or linear). We provide a fast vectorized implementation on commodity CPUs, and show that it can yield speedups in end-to-end runtime experiments, both in transfer learning using already-sparsified networks, and in training sparse networks from scratch. Thus, our results provide the first support for sparse training on commodity hardware.

The relational data model was designed to facilitate large-scale data management and analytics. We consider the problem of how to differentiate computations expressed relationally. We show experimentally that a relational engine running an auto-differentiated relational algorithm can easily scale to very large datasets, and is competitive with state-of-the-art, special-purpose systems for large-scale distributed machine learning.

Exploration in environments which differ across episodes has received increasing attention in recent years. Current methods use some combination of global novelty bonuses, computed using the agent's entire training experience, and episodic novelty bonuses, computed using only experience from the current episode. However, the use of these two types of bonuses has been ad-hoc and poorly understood. In this work, we shed light on the behavior of these two types of bonuses through controlled experiments on easily interpretable tasks as well as challenging pixel-based settings. We find that the two types of bonuses succeed in different settings, with episodic bonuses being most effective when there is little shared structure across episodes and global bonuses being effective when more structure is shared. We develop a conceptual framework which makes this notion of shared structure precise by considering the variance of the value function across contexts, and which provides a unifying explanation of our empirical results. We furthermore find that combining the two bonuses can lead to more robust performance across different degrees of shared structure, and investigate different algorithmic choices for defining and combining global and episodic bonuses based on function approximation. This results in an algorithm which sets a new …

Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing Neural Network (MPNN) paradigm. Its favorable scaling with system size partly relies upon a spatial distance limit on messages. While this focus on locality is a useful inductive bias, it also impedes the learning of long-range interactions such as electrostatics and van der Waals forces. To address this drawback, we propose Ewald message passing: a nonlocal Fourier space scheme which limits interactions via a cutoff on frequency instead of distance, and is theoretically well-founded in the Ewald summation method. It can serve as an augmentation on top of existing MPNN architectures as it is computationally inexpensive and agnostic to architectural details. We test the approach with four baseline models and two datasets containing diverse periodic (OC20) and aperiodic structures (OE62). Across all models and datasets, we observe robust improvements in energy mean absolute errors, averaging 10% on OC20 and 16% on OE62. Our analysis shows an outsize impact of these improvements on structures with high long-range contributions to the ground-truth energy.

Data imbalance is a common problem in machine learning that can have a critical effect on the performance of a model. Various solutions exist but their impact on the convergence of the learning dynamics is not understood. Here, we elucidate the significant negative impact of data imbalance on learning, showing that the learning curves for minority and majority classes follow sub-optimal trajectories when training with a gradient-based optimizer. This slowdown is related to the imbalance ratio and can be traced back to a competition between the optimization of different classes. Our main contribution is the analysis of the convergence of full-batch (GD) and stochastic gradient descent (SGD), and of variants that renormalize the contribution of each per-class gradient. We find that GD is not guaranteed to decrease the loss for each class but that this problem can be addressed by performing a per-class normalization of the gradient. With SGD, class imbalance has an additional effect on the direction of the gradients: the minority class suffers from a higher directional noise, which reduces the effectiveness of the per-class gradient normalization. Our findings not only allow us to understand the potential and limitations of strategies involving the per-class gradients, but also the …

Characterizing the remarkable generalization properties of over-parameterized neural networks remains an open problem. A growing body of recent literature shows that the bias of stochastic gradient descent (SGD) and architecture choice implicitly leads to better generalization. In this paper, we show on the contrary that, independently of architecture, SGD can itself be the cause of poor generalization if one does not ensure good initialization. Specifically, we prove that any differentiably parameterized model, trained under gradient flow, obeys a weak spectral bias law which states that sufficiently high frequencies train arbitrarily slowly. This implies that very high frequencies present at initialization will remain after training, and hamper generalization. Further, we empirically test the developed theoretical insights using practical, deep networks. Finally, we contrast our framework with that supplied by the flat-minima conjecture and show that Fourier analysis grants a more reliable framework for understanding the generalization of neural networks.

Recent research shows that when Gradient Descent (GD) is applied to neural networks, the loss almost never decreases monotonically. Instead, the loss oscillates as gradient descent converges to its ``Edge of Stability'' (EoS). Here, we find a quantity that does decrease monotonically throughout GD training: the sharpness attained by the gradient flow solution (GFS)---the solution that would be obtained if, from now until convergence, we train with an infinitesimal step size. Theoretically, we analyze scalar neural networks with the squared loss, perhaps the simplest setting where the EoS phenomena still occur. In this model, we prove that the GFS sharpness decreases monotonically. Using this result, we characterize settings where GD provably converges to the EoS in scalar networks. Empirically, we show that GD monotonically decreases the GFS sharpness in a squared regression model as well as practical neural network architectures.

Having reliable specifications is an unavoidable challenge in achieving verifiable correctness, robustness, and interpretability of AI systems. Existing specifications for neural networks are in the paradigm of data as specification. That is, the local neighborhood centering around a reference input is considered to be correct (or robust). While existing specifications contribute to verifying adversarial robustness, a significant problem in many research domains, our empirical study shows that those verified regions are somewhat tight, and thus fail to allow verification of test set inputs, making them impractical for some real-world applications. To this end, we propose a new family of specifications called neural representation as specification. This form of specifications uses the intrinsic information of neural networks, specifically neural activation patterns (NAPs), rather than input data to specify the correctness and/or robustness of neural network predictions. We present a simple statistical approach to mining neural activation patterns. To show the effectiveness of discovered NAPs, we formally verify several important properties, such as various types of misclassifications will never happen for a given NAP, and there is no ambiguity between different NAPs. We show that by using NAP, we can verify a significant region of the input space, while still recalling 84% …

Applications of machine learning techniques for materials modeling typically involve functions that are known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such applications, conventional GNN approaches that enforce symmetries via the model architecture often reduce expressivity, scalability or comprehensibility. In this paper, we introduce (1) a flexible, model-agnostic framework based on stochastic frame averaging that enforces E(3) equivariance or invariance, without any architectural constraints; (2) FAENet: a simple, fast and expressive GNN that leverages stochastic frame averaging to process geometric information without constraints. We prove the validity of our method theoretically and demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X).

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

Understanding the neural implementation of complex human behaviors is one of the major goals in neuroscience. To this end, it is crucial to find a true representation of the neural data, which is challenging due to the high complexity of behaviors and the low signal-to-ratio (SNR) of the signals. Here, we propose a novel unsupervised learning framework, Neural Latent Aligner (NLA), to find well-constrained, behaviorally relevant neural representations of complex behaviors. The key idea is to align representations across repeated trials to learn cross-trial consistent information. Furthermore, we propose a novel, fully differentiable time warping model (TWM) to resolve the temporal misalignment of trials. When applied to intracranial electrocorticography (ECoG) of natural speaking, our model learns better representations for decoding behaviors than the baseline models, especially in lower dimensional space. The TWM is empirically validated by measuring behavioral coherence between aligned trials. The proposed framework learns more cross-trial consistent representations than the baselines, and when visualized, the manifold reveals shared neural trajectories across trials.

Decoding seen images from brain activities has been an absorbing field. However, the reconstructed images still suffer from low quality with existing studies. This can be because our visual system is not like a camera that ''remembers'' every pixel. Instead, only part of the information can be perceived with our selective attention, and the brain ''guesses'' the rest to form what we think we see. Most existing approaches ignored the brain completion mechanism. In this work, we propose to reconstruct seen images with both the visual perception and the brain completion process, and design a simple, yet effective visual decoding framework to achieve this goal. Specifically, we first construct a shared discrete representation space for both brain signals and images. Then, a novel self-supervised token-to-token inpainting network is designed to implement visual content completion by building context and prior knowledge about the visual objects from the discrete latent space. Our approach improved the quality of visual reconstruction significantly and achieved state-of-the-art.

Recent works have demonstrated the benefits of capturing long-distance dependency in graphs by deeper graph neural networks (GNNs). But deeper GNNs suffer from the long-lasting scalability challenge due to the neighborhood explosion problem in large-scale graphs. In this work, we propose to capture long-distance dependency in graphs by shallower models instead of deeper models, which leads to a much more efficient model, LazyGNN, for graph representation learning. Moreover, we demonstrate that LazyGNN is compatible with existing scalable approaches (such as sampling methods) for further accelerations through the development of mini-batch LazyGNN. Comprehensive experiments demonstrate its superior prediction performance and scalability on large-scale benchmarks. The implementation of LazyGNN is available at https: //github.com/RXPHD/Lazy_GNN.

Two main families of node feature augmentation schemes have been explored for enhancing GNNs: random features and spectral positional encoding. Surprisingly, however, there is still no clear understanding of the relation between these two augmentation schemes. Here we propose a novel family of positional encoding schemes which draws a link between the above two approaches and improves over both. The new approach, named Random Feature Propagation (RFP), is inspired by the power iteration method and its generalizations. It concatenates several intermediate steps of an iterative algorithm for computing the dominant eigenvectors of a propagation matrix, starting from random node features. Notably, these propagation steps are based on graph-dependent propagation operators that can be either predefined or learned. We explore the theoretical and empirical benefits of RFP. First, we provide theoretical justifications for using random features, for incorporating early propagation steps, and for using multiple random initializations. Then, we empirically demonstrate that RFP significantly outperforms both spectral PE and random features in multiple node classification and graph classification benchmarks.

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential evolutionary knowledge from the universe of natural protein sequences, to acquire an immediate capability to design preferable protein sequences for given folds. We conduct a structural surgery on pLMs, where a lightweight structural adapter is implanted into pLMs and endows it with structural awareness. During inference, iterative refinement is performed to effectively optimize the generated protein sequences. Experiments show that LM-Design improves the state-of-the-art results by a large margin, leading to 4% to 12% accuracy gains in sequence recovery (e.g., 55.65%/56.63% on CATH 4.2/4.3 single-chain benchmarks, and >60% when designing protein complexes). We provide extensive and in-depth analyses, which verify that LM-Design can (1) indeed leverage both structural and sequential knowledge to accurately handle structurally non-deterministic regions, (2) benefit from scaling data and model size, and (3) generalize to other proteins (e.g., antibodies and de novo proteins).

Multi-resolution hash encoding has recently been proposed to reduce the computational cost of neural renderings, such as NeRF. This method requires accurate camera poses for the neural renderings of given scenes. However, contrary to previous methods jointly optimizing camera poses and 3D scenes, the naive gradient-based camera pose refinement method using multi-resolution hash encoding severely deteriorates performance. We propose a joint optimization algorithm to calibrate the camera pose and learn a geometric representation using efficient multi-resolution hash encoding. Showing that the oscillating gradient flows of hash encoding interfere with the registration of camera poses, our method addresses the issue by utilizing smooth interpolation weighting to stabilize the gradient oscillation for the ray samplings across hash grids. Moreover, the curriculum training procedure helps to learn the level-wise hash encoding, further increasing the pose refinement. Experiments on the novel-view synthesis datasets validate that our learning frameworks achieve state-of-the-art performance and rapid convergence of neural rendering.

Causal structure learning can reveal the causal mechanism behind natural systems. It is well studied that the multiple domain data consisting of observational and interventional samples benefit causal identifiability. However, for non-stationary time series data, domain indexes are often unavailable, making it difficult to distinguish observational samples from interventional samples. To address these issues, we propose a novel Latent Intervened Non-stationary learning (LIN) method to make the domain indexes recovery process and the causal structure learning process mutually promote each other. We characterize and justify a possible faithfulness condition to guarantee the identifiability of the proposed LIN method. Extensive experiments on both synthetic and real-world datasets demonstrate that our method outperforms the baselines on causal structure learning for latent intervened non-stationary data.

In many real-world tasks, some parts of state features, called contexts, are independent of action signals, e.g., customer demand in inventory control, speed of lead car in autonomous driving, etc. One of the challenges of reinforcement learning in these applications is that the true context transitions can be easily exposed some unknown source of contamination, leading to a shift of context transitions between source domains and target domains, which could cause performance degradation for RL algorithms. However, existing methods on robust RL aim at learning robust policies against the deviations of the entire system dynamics. To tackle this problem, this paper proposes the framework of robust situational Markov decision process (RS-MDP) which captures the possible deviations of context transitions explicitly. To scale to large context space, we introduce the softmin smoothed robust Bellman operator to learn the robust Q-value approximately, and apply our RS-MDP framework to existing RL algorithm SAC to learn the desired robust policies. We conduct experiments on several robot control tasks with dynamic contexts and inventory control tasks to demonstrate that our algorithm can generalize better and more robust against deviations of context transitions, and outperform existing robust RL algorithms.

It is believed that Gradient Descent (GD) induces an implicit bias towards good generalization in training machine learning models. This paper provides a fine-grained analysis of the dynamics of GD for the matrix sensing problem, whose goal is to recover a low-rank ground-truth matrix from near-isotropic linear measurements. It is shown that GD with small initialization behaves similarly to the greedy low-rank learning heuristics and follows an incremental learning procedure: GD sequentially learns solutions with increasing ranks until it recovers the ground truth matrix. Compared to existing works which only analyze the first learning phase for rank-1 solutions, our result provides characterizations for the whole learning process. Moreover, besides the over-parameterized regime that many prior works focused on, our analysis of the incremental learning procedure also applies to the under-parameterized regime. Finally, we conduct numerical experiments to confirm our theoretical findings.

General function approximation is a powerful tool to handle large state and action spaces in a broad range of reinforcement learning (RL) scenarios. However, theoretical understanding of non-stationary MDPs with general function approximation is still limited. In this paper, we make the first such an attempt. We first propose a new complexity metric called dynamic Bellman Eluder (DBE) dimension for non-stationary MDPs, which subsumes majority of existing tractable RL problems in static MDPs as well as non-stationary MDPs. Based on the proposed complexity metric, we propose a novel confidence-set based model-free algorithm called SW-OPEA, which features a sliding window mechanism and a new confidence set design for non-stationary MDPs. We then establish an upper bound on the dynamic regret for the proposed algorithm, and show that SW-OPEA is provably efficient as long as the variation budget is not significantly large. We further demonstrate via examples of non-stationary linear and tabular MDPs that our algorithm performs better in small variation budget scenario than the existing UCB-type algorithms. To the best of our knowledge, this is the first dynamic regret analysis in non-stationary MDPs with general function approximation.

Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.

Dynamics prediction, which is the problem of predicting future states of scene objects based on current and prior states, is drawing increasing attention as an instance of learning physics. To solve this problem, Region Proposal Convolutional Interaction Network (RPCIN), a vision-based model, was proposed and achieved state-of-the-art performance in long-term prediction. RPCIN only takes raw images and simple object descriptions, such as the bounding box and segmentation mask of each object, as input. However, despite its success, the model's capability can be compromised under conditions of environment misalignment. In this paper, we investigate two challenging conditions for environment misalignment: Cross-Domain and Cross-Context by proposing four datasets that are designed for these challenges: SimB-Border, SimB-Split, BlenB-Border, and BlenB-Split. The datasets cover two domains and two contexts. Using RPCIN as a probe, experiments conducted on the combinations of the proposed datasets reveal potential weaknesses of the vision-based long-term dynamics prediction model. Furthermore, we propose a promising direction to mitigate the Cross-Domain challenge and provide concrete evidence supporting such a direction, which provides dramatic alleviation of the challenge on the proposed datasets.

Recently, the newly emerged multimodal models, which leverage both visual and linguistic modalities to train powerful encoders, have gained increasing attention. However, learning from a large-scale unlabeled dataset also exposes the model to the risk of potential poisoning attacks, whereby the adversary aims to perturb the model's training data to trigger malicious behaviors in it. In contrast to previous work, only poisoning visual modality, in this work, we take the first step to studying poisoning attacks against multimodal models in both visual and linguistic modalities. Specially, we focus on answering two questions: (1) Is the linguistic modality also vulnerable to poisoning attacks? and (2) Which modality is most vulnerable? To answer the two questions, we propose three types of poisoning attacks against multimodal models. Extensive evaluations on different datasets and model architectures show that all three attacks can achieve significant attack performance while maintaining model utility in both visual and linguistic modalities. Furthermore, we observe that the poisoning effect differs between different modalities. To mitigate the attacks, we propose both pre-training and post-training defenses. We empirically show that both defenses can significantly reduce the attack performance while preserving the model's utility. Our code is available at https://github.com/zqypku/mm_poison/.

Recently, Diffusion Models (DMs) boost a wave in AI for Art yet raise new copyright concerns, where infringers benefit from using unauthorized paintings to train DMs and generate novel paintings in a similar style. To address these emerging copyright violations, in this paper, we are the first to explore and propose to utilize adversarial examples for DMs to protect human-created artworks. Specifically, we first build a theoretical framework to define and evaluate the adversarial examples for DMs. Then, based on this framework, we design a novel algorithm to generate these adversarial examples, named AdvDM, which exploits a Monte-Carlo estimation of adversarial examples for DMs by optimizing upon different latent variables sampled from the reverse process of DMs. Extensive experiments show that the generated adversarial examples can effectively hinder DMs from extracting their features. Therefore, our method can be a powerful tool for human artists to protect their copyright against infringers equipped with DM-based AI-for-Art applications. The code of our method is available on GitHub: https://github.com/mist-project/mist.git.

Visual robotic manipulation research and applications often use multiple cameras, or views, to better perceive the world. How else can we utilize the richness of multi-view data? In this paper, we investigate how to learn good representations with multi-view data and utilize them for visual robotic manipulation. Specifically, we train a multi-view masked autoencoder which reconstructs pixels of randomly masked viewpoints and then learn a world model operating on the representations from the autoencoder. We demonstrate the effectiveness of our method in a range of scenarios, including multi-view control and single-view control with auxiliary cameras for representation learning. We also show that the multi-view masked autoencoder trained with multiple randomized viewpoints enables training a policy with strong viewpoint randomization and transferring the policy to solve real-robot tasks without camera calibration and an adaptation procedure. Video demonstrations are available at: https://sites.google.com/view/mv-mwm.

Recently, Language Models (LMs) instruction-tuned on multiple tasks, also known as multitask-prompted fine-tuning (MT), have shown capabilities to generalize to unseen tasks. Previous work has shown that scaling the number of finetuning datasets and instructions is the key component in making stronger MT LMs. In this work, we report surprising findings that show an expert LM trained on just a single task can outperform an MT LM trained with 300+ different tasks on 11 different unseen datasets and on 13 datasets of the BIG-bench benchmark by an average of 3.20% and 1.29%, respectively. This finding casts doubt on the previously held belief that simply scaling the number of tasks makes stronger MT LMs. Leveraging this finding, we further show that this distributed approach of training multiple expert LMs instead of a single MT LM for zero-shot inference possesses many benefits including (1) avoiding negative task transfer that often occurs during instruction tuning, (2) being able to continually learn new tasks without having to re-train on previous tasks to avoid catastrophic forgetting, and (3) showing compositional capabilities when merging individual experts together.

Text-to-audio (TTA) systems have recently gained attention for their ability to synthesize general audio based on text descriptions. However, previous studies in TTA have limited generation quality with high computational costs. In this study, we propose AudioLDM, a TTA system that is built on a latent space to learn continuous audio representations from contrastive language-audio pretraining (CLAP) embeddings. The pretrained CLAP models enable us to train LDMs with audio embeddings while providing text embeddings as the condition during sampling. By learning the latent representations of audio signals without modelling the cross-modal relationship, AudioLDM improves both generation quality and computational efficiency. Trained on AudioCaps with a single GPU, AudioLDM achieves state-of-the-art TTA performance compared to other open-sourced systems, measured by both objective and subjective metrics. AudioLDM is also the first TTA system that enables various text-guided audio manipulations (e.g., style transfer) in a zero-shot fashion. Our implementation and demos are available at https://audioldm.github.io.

Recent advances in weak supervision (WS) techniques allow to mitigate the enormous cost and effort of human data annotation for supervised machine learning by automating it using simple rule-based labelling functions (LFs). However, LFs need to be carefully designed, often requiring expert domain knowledge and extensive validation for existing WS methods to be effective. To tackle this, we propose the Weak Supervision Variational Auto-Encoder (WS-VAE), a novel framework that combines unsupervised representation learning and weak labelling to reduce the dependence of WS on expert and manual engineering of LFs. Our technique learns from inputs and weak labels jointly to capture the input signals distribution with a latent space. The unsupervised representation component of the WS-VAE regularises the inference of weak labels, while a specifically designed decoder allows the model to learn the relevance of LFs for each input. These unique features lead to considerably improved robustness to the quality of LFs, compared to existing methods. An extensive empirical evaluation on a standard WS benchmark shows that our WS-VAE is competitive to state-of-the-art methods and substantially more robust to LF engineering.

Inference from large autoregressive models like Transformers is slow - decoding K tokens takes K serial runs of the model. In this work we introduce speculative decoding - an algorithm to sample from autoregressive models faster without any changes to the outputs, by computing several tokens in parallel. At the heart of our approach lie the observations that (1) hard language-modeling tasks often include easier subtasks that can be approximated well by more efficient models, and (2) using speculative execution and a novel sampling method, we can make exact decoding from the large models faster, by running them in parallel on the outputs of the approximation models, potentially generating several tokens concurrently, and without changing the distribution. Our method can accelerate existing off-the-shelf models without retraining or architecture changes. We demonstrate it on T5-XXL and show a 2X-3X acceleration compared to the standard T5X implementation, with identical outputs.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

We propose new techniques for reducing communication in private federated learning without the need for setting or tuning compression rates. Our on-the-fly methods automatically adjust the compression rate based on the error induced during training, while maintaining provable privacy guarantees through the use of secure aggregation and differential privacy. Our techniques are provably instance-optimal for mean estimation, meaning that they can adapt to the ``hardness of the problem'' with minimal interactivity. We demonstrate the effectiveness of our approach on real-world datasets by achieving favorable compression rates without the need for tuning.

We propose a theoretical framework to analyze semi-supervised classification under the low density separation assumption in a high-dimensional regime. In particular, we introduce QLDS, a linear classification model, where the low density separation assumption is implemented via quadratic margin maximization. The algorithm has an explicit solution with rich theoretical properties, and we show that particular cases of our algorithm are the least-square support vector machine in the supervised case, the spectral clustering in the fully unsupervised regime, and a class of semi-supervised graph-based approaches. As such, QLDS establishes a smooth bridge between these supervised and unsupervised learning methods. Using recent advances in the random matrix theory, we formally derive a theoretical evaluation of the classification error in the asymptotic regime. As an application, we derive a hyperparameter selection policy that finds the best balance between the supervised and the unsupervised terms of our learning criterion. Finally, we provide extensive illustrations of our framework, as well as an experimental study on several benchmarks to demonstrate that QLDS, while being computationally more efficient, improves over cross-validation for hyperparameter selection, indicating a high promise of the usage of random matrix theory for semi-supervised model selection.

The successes of modern deep machine learning methods are founded on their ability to transform inputs across multiple layers to build good high-level representations. It is therefore critical to understand this process of representation learning. However, standard theoretical approaches (formally NNGPs) involving infinite width limits eliminate representation learning. We therefore develop a new infinite width limit, the Bayesian representation learning limit, that exhibits representation learning mirroring that in finite-width models, yet at the same time, retains some of the simplicity of standard infinite-width limits. In particular, we show that Deep Gaussian processes (DGPs) in the Bayesian representation learning limit have exactly multivariate Gaussian posteriors, and the posterior covariances can be obtained by optimizing an interpretable objective combining a log-likelihood to improve performance with a series of KL-divergences which keep the posteriors close to the prior. We confirm these results experimentally in wide but finite DGPs. Next, we introduce the possibility of using this limit and objective as a flexible, deep generalisation of kernel methods, that we call deep kernel machines (DKMs). Like most naive kernel methods, DKMs scale cubically in the number of datapoints. We therefore use methods from the Gaussian process inducing point literature to develop a sparse DKM …

We propose a new method for optimistic planning in infinite-horizon discounted Markov decision processes based on the idea of adding regularization to the updates of an otherwise standard approximate value iteration procedure. This technique allows us to avoid contraction and monotonicity arguments typically required by existing analyses of approximate dynamic programming methods, and in particular to use approximate transition functions estimated via least-squares procedures in MDPs with linear function approximation. We use our method to recover known guarantees in tabular MDPs and to provide a computationally efficient algorithm for learning near-optimal policies in discounted linear mixture MDPs from a single stream of experience, and show it achieves near-optimal statistical guarantees.

We introduce fast algorithms for correlation clustering with respect to the Min Max objective that provide constant factor approximations on complete graphs. Our algorithms are the first purely combinatorial approximation algorithms for this problem. We construct a novel semi-metric on the set of vertices, which we call the correlation metric, that indicates to our clustering algorithms whether pairs of nodes should be in the same cluster. The paper demonstrates empirically that, compared to prior work, our algorithms sacrifice little in the objective quality to obtain significantly better run-time. Moreover, our algorithms scale to larger networks that are effectively intractable for known algorithms.

In this work, we propose introduce a variant of online stochastic gradient descent and prove it converges to Nash equilibria and simultaneously it has sublinear regret for the class of congestion games in the semi-bandit feedback setting. Our proposed method admits convergence rates depending only polynomially on the number of players and the number of facilities, but not on the size of the action set, which can be exponentially large in terms of the number of facilities. Moreover, the running time of our method has polynomial-time dependence on the implicit description of the game. Our analysis exploits techniques from convex geometry, in particular Caratheodory's theorem and recent advances in non-convex stochastic optimization. This work improves upon and answers an open question from (Cui et al 2022).

Spiking neural networks provide an alternative solution to conventional artificial neural networks with energy-saving and high-efficiency characteristics after hardware implantation. However, due to its non-differentiable activation function and the temporally delayed accumulation in outputs, the direct training of SNNs is extraordinarily tough even adopting a surrogate gradient to mimic the backpropagation. For SNN training, this non-differentiability causes the intrinsic gradient error that would be magnified through layerwise backpropagation, especially through multiple layers. In this paper, we propose a novel approach to reducing gradient error from a new perspective called surrogate module learning (SML). Surrogate module learning tries to construct a shortcut path to back-propagate more accurate gradient to a certain SNN part utilizing the surrogate modules. Then, we develop a new loss function for concurrently training the network and enhancing the surrogate modules' surrogate capacity. We demonstrate that when the outputs of surrogate modules are close to the SNN output, the fraction of the gradient error drops significantly. Our method consistently and significantly enhances the performance of SNNs on all experiment datasets, including CIFAR-10/100, ImageNet, and ES-ImageNet. For example, for spiking ResNet-34 architecture on ImageNet, we increased the SNN accuracy by 3.46%.

This paper proposes a unified diffusion framework (dubbed UniDiffuser) to fit all distributions relevant to a set of multi-modal data in one model. Our key insight is -- learning diffusion models for marginal, conditional, and joint distributions can be unified as predicting the noise in the perturbed data, where the perturbation levels (i.e. timesteps) can be different for different modalities. Inspired by the unified view, UniDiffuser learns all distributions simultaneously with a minimal modification to the original diffusion model -- perturbs data in all modalities instead of a single modality, inputs individual timesteps in different modalities, and predicts the noise of all modalities instead of a single modality. UniDiffuser is parameterized by a transformer for diffusion models to handle input types of different modalities. Implemented on large-scale paired image-text data, UniDiffuser is able to perform image, text, text-to-image, image-to-text, and image-text pair generation by setting proper timesteps without additional overhead. In particular, UniDiffuser is able to produce perceptually realistic samples in all tasks and its quantitative results (e.g., the FID and CLIP score) are not only superior to existing general-purpose models but also comparable to the bespoken models (e.g., Stable Diffusion and DALL-E 2) in representative tasks (e.g., text-to-image generation).

In real life, accurately annotating large-scale datasets is sometimes difficult. Datasets used for training deep learning models are likely to contain label noise. To make use of the dataset containing label noise, two typical methods have been proposed. One is to employ the semi-supervised method by exploiting labeled confident examples and unlabeled unconfident examples. The other one is to model label noise and design statistically consistent classifiers. A natural question remains unsolved: which one should be used for a specific real-world application? In this paper, we answer the question from the perspective of causal data generative process. Specifically, the performance of the semi-supervised based method depends heavily on the data generative process while the method modeling label-noise is not influenced by the generation process. For example, for a given dataset, if it has a causal generative structure that the features cause the label, the semi-supervised based method would not be helpful. When the causal structure is unknown, we provide an intuitive method to discover the causal structure for a given dataset containing label noise.

In this paper, we propose a novel framework, Active Learning based Structural Inference (ALaSI), to infer the existence of directed connections from observed agents' states over a time period in a dynamical system. With the help of deep active learning, ALaSI is competent in learning the representation of connections with a relatively small pool of prior knowledge. Moreover, based on information theory, the proposed inter- and out-of-scope message learning pipelines are remarkably beneficial to structural inference for large dynamical systems. We evaluate ALaSI on various large datasets including simulated systems and real-world networks, to demonstrate that ALaSI is able to outperform previous methods in precisely inferring the existence of connections in large systems under either supervised learning or unsupervised learning.

Predictive black-box models can exhibit high-accuracy but their opaque nature hinders their uptake in safety-critical deployment environments. Explanation methods (XAI) can provide confidence for decision-making through increased transparency. However, existing XAI methods are not tailored towards models in sensitive domains where one predictor is of special interest, such as a treatment effect in a clinical model, or ethnicity in policy models. We introduce Path-Wise Shapley effects (PWSHAP), a framework for assessing the targeted effect of a binary (e.g. treatment) variable from a complex outcome model. Our approach augments the predictive model with a user-defined directed acyclic graph (DAG). The method then uses the graph alongside on-manifold Shapley values to identify effects along causal pathways whilst maintaining robustness to adversarial attacks. We establish error bounds for the identified path-wise Shapley effects and for Shapley values. We show PWSHAP can perform local bias and mediation analyses with faithfulness to the model. Further, if the targeted variable is randomised we can quantify local effect modification. We demonstrate the resolution, interpretability and true locality of our approach on examples and a real-world experiment.

Weighting methods in causal inference have been widely used to achieve a desirable level of covariate balancing. However, the existing weighting methods have desirable theoretical properties only when a certain model, either the propensity score or outcome regression model, is correctly specified. In addition, the corresponding estimators do not behave well for finite samples due to large variance even when the model is correctly specified. In this paper, we consider to use the integral probability metric (IPM), which is a metric between two probability measures, for covariate balancing. Optimal weights are determined so that weighted empirical distributions for the treated and control groups have the smallest IPM value for a given set of discriminators. We prove that the corresponding estimator can be consistent without correctly specifying any model (neither the propensity score nor the outcome regression model). In addition, we empirically show that our proposed method outperforms existing weighting methods with large margins for finite samples.

Estimating heterogeneous treatment effects from observational data is a crucial task across many fields, helping policy and decision-makers take better actions. There has been recent progress on robust and efficient methods for estimating the conditional average treatment effect (CATE) function, but these methods often do not take into account the risk of hidden confounding, which could arbitrarily and unknowingly bias any causal estimate based on observational data. We propose a meta-learner called the B-Learner, which can efficiently learn sharp bounds on the CATE function under limits on the level of hidden confounding. We derive the B-Learner by adapting recent results for sharp and valid bounds of the average treatment effect (Dorn et al., 2021) into the framework given by Kallus & Oprescu (2023) for robust and model-agnostic learning of conditional distributional treatment effects. The B-Learner can use any function estimator such as random forests and deep neural networks, and we prove its estimates are valid, sharp, efficient, and have a quasi-oracle property with respect to the constituent estimators under more general conditions than existing methods. Semi-synthetic experimental comparisons validate the theoretical findings, and we use real-world data demonstrate how the method might be used in practice.

Agents that can build temporally abstract representations of their environment are better able to understand their world and make plans on extended time scales, with limited computational power and modeling capacity. However, existing methods for automatically learning temporally abstract world models usually require millions of online environmental interactions and incentivize agents to reach every accessible environmental state, which is infeasible for most real-world robots both in terms of data efficiency and hardware safety. In this paper, we present an approach for simultaneously learning sets of skills and temporally abstract, skill-conditioned world models purely from offline data, enabling agents to perform zero-shot online planning of skill sequences for new tasks. We show that our approach performs comparably to or better than a wide array of state-of-the-art offline RL algorithms on a number of simulated robotics locomotion and manipulation benchmarks, while offering a higher degree of adaptability to new goals. Finally, we show that our approach offers a much higher degree of robustness to perturbations in environmental dynamics, compared to policy-based methods.

A complex system with cluttered observations may be a coupled mixture of multiple simple sub-systems corresponding to latent entities. Such sub-systems may hold distinct dynamics in the continuous-time domain; therein, complicated interactions between sub-systems also evolve over time. This setting is fairly common in the real world but has been less considered. In this paper, we propose a sequential learning approach under this setting by decoupling a complex system for handling irregularly sampled and cluttered sequential observations. Such decoupling brings about not only subsystems describing the dynamics of each latent entity but also a meta-system capturing the interaction between entities over time. Specifically, we argue that the meta-system evolving within a simplex is governed by projected differential equations (ProjDEs). We further analyze and provide neural-friendly projection operators in the context of Bregman divergence. Experimental results on synthetic and real-world datasets show the advantages of our approach when facing complex and cluttered sequential data compared to the state-of-the-art.

In time-series analysis, nonlinear temporal misalignment is a major problem that forestalls even simple averaging. An effective learning-based solution for this problem is the Diffeomorphic Temporal Alignment Net (DTAN), that, by relying on a diffeomorphic temporal transformer net and the amortization of the joint-alignment task, eliminates drawbacks of traditional alignment methods. Unfortunately, existing DTAN formulations crucially depend on a regularization term whose optimal hyperparameters are dataset-specific and usually searched via a large number of experiments. Here we propose a regularization-free DTAN that obviates the need to perform such an expensive, and often impractical, search. Concretely, we propose a new well-behaved loss that we call the Inverse Consistency Averaging Error (ICAE), as well as a related new triplet loss. Extensive experiments on 128 UCR datasets show that the proposed method outperforms contemporary methods despite not using a regularization. Moreover, ICAE also gives rise to the first DTAN that supports variable-length signals. Our code is available at https://github.com/BGU-CS-VIL/RF-DTAN.

Image perturbation technique is widely used to generate adversarial examples to attack networks, greatly decreasing the performance of networks. Unlike the existing works, in this paper, we introduce a novel framework Deep Perturbation Learning (DPL), the new insights into understanding image perturbations, to enhance the performance of networks rather than decrease the performance. Specifically, we learn image perturbations to amend the data distribution of training set to improve the performance of networks. This optimization w.r.t data distribution is non-trivial. To approach this, we tactfully construct a differentiable optimization target w.r.t. image perturbations via minimizing the empirical risk. Then we propose an alternating optimization of the network weights and perturbations. DPL can easily be adapted to a wide spectrum of downstream tasks and backbone networks. Extensive experiments demonstrate the effectiveness of our DPL on 6 datasets (CIFAR-10, CIFAR100, ImageNet, MS-COCO, PASCAL VOC, and SBD) over 3 popular vision tasks (image classification, object detection, and semantic segmentation) with different backbone architectures (e.g., ResNet, MobileNet, and ViT).

In federated learning (FL), multiple clients collaborate to train machine learning models together while keeping their data decentralized. Through utilizing more training data, FL suffers from the potential negative transfer problem: the global FL model may even perform worse than the models trained with local data only. In this paper, we propose FedCollab, a novel FL framework that alleviates negative transfer by clustering clients into non-overlapping coalitions based on their distribution distances and data quantities. As a result, each client only collaborates with the clients having similar data distributions, and tends to collaborate with more clients when it has less data. We evaluate our framework with a variety of datasets, models, and types of non-IIDness. Our results demonstrate that FedCollab effectively mitigates negative transfer across a wide range of FL algorithms and consistently outperforms other clustered FL algorithms.

Optimal transport aligns samples across distributions by minimizing the transportation cost between them, e.g., the geometric distances. Yet, it ignores coherence structure in the data such as clusters, does not handle outliers well, and cannot integrate new data points. To address these drawbacks, we propose InfoOT, an information-theoretic extension of optimal transport that maximizes the mutual information between domains while minimizing geometric distances. The resulting objective can still be formulated as a (generalized) optimal transport problem, and can be efficiently solved by projected gradient descent. This formulation yields a new projection method that is robust to outliers and generalizes to unseen samples. Empirically, InfoOT improves the quality of alignments across benchmarks in domain adaptation, cross-domain retrieval, and single-cell alignment.

The goal of offline black-box optimization (BBO) is to optimize an expensive black-box function using a fixed dataset of function evaluations. Prior works consider forward approaches that learn surrogates to the black-box function and inverse approaches that directly map function values to corresponding points in the input domain of the black-box function. These approaches are limited by the quality of the offline dataset and the difficulty in learning one-to-many mappings in high dimensions, respectively. We propose Denoising Diffusion Optimization Models (DDOM), a new inverse approach for offline black-box optimization based on diffusion models. Given an offline dataset, DDOM learns a conditional generative model over the domain of the black-box function conditioned on the function values. We investigate several design choices in DDOM, such as reweighting the dataset to focus on high function values and the use of classifier-free guidance at test-time to enable generalization to function values that can even exceed the dataset maxima. Empirically, we conduct experiments on the Design-Bench benchmark (Trabucco et al., 2022) and show that DDOM achieves results competitive with state-of-the-art baselines.

We present an algorithm for learning mixtures of Markov chains and Markov decision processes (MDPs) from short unlabeled trajectories. Specifically, our method handles mixtures of Markov chains with optional control input by going through a multi-step process, involving (1) a subspace estimation step, (2) spectral clustering of trajectories using "pairwise distance estimators," along with refinement using the EM algorithm, (3) a model estimation step, and (4) a classification step for predicting labels of new trajectories. We provide end-to-end performance guarantees, where we only explicitly require the length of trajectories to be linear in the number of states and the number of trajectories to be linear in a mixing time parameter. Experimental results support these guarantees, where we attain 96.6% average accuracy on a mixture of two MDPs in gridworld, outperforming the EM algorithm with random initialization (73.2% average accuracy). We also significantly outperform the EM algorithm on real data from the LastFM song dataset.

Max sliced Wasserstein (Max-SW) distance has been widely known as a solution for less discriminative projections of sliced Wasserstein (SW) distance. In applications that have various independent pairs of probability measures, amortized projection optimization is utilized to predict the ``max" projecting directions given two input measures instead of using projected gradient ascent multiple times. Despite being efficient, Max-SW and its amortized version cannot guarantee metricity property due to the sub-optimality of the projected gradient ascent and the amortization gap. Therefore, we propose to replace Max-SW with distributional sliced Wasserstein distance with von Mises-Fisher (vMF) projecting distribution (v-DSW). Since v-DSW is a metric with any non-degenerate vMF distribution, its amortized version can guarantee the metricity when performing amortization. Furthermore, current amortized models are not permutation invariant and symmetric. To address the issue, we design amortized models based on self-attention architecture. In particular, we adopt efficient self-attention architectures to make the computation linear in the number of supports. With the two improvements, we derive self-attention amortized distributional projection optimization and show its appealing performance in point-cloud reconstruction and its downstream applications

Designing protein sequences with desired biological function is crucial in biology and chemistry. Recent machine learning methods use a surrogate sequence-function model to replace the expensive wet-lab validation. How can we efficiently generate diverse and novel protein sequences with high fitness? In this paper, we propose IsEM-Pro, an approach to generate protein sequences towards a given fitness criterion. At its core, IsEM-Pro is a latent generative model, augmented by combinatorial structure features from a separately learned Markov random fields (MRFs). We develop an Monte Carlo Expectation-Maximization method (MCEM) to learn the model. During inference, sampling from its latent space enhances diversity while its MRFs features guide the exploration in high fitness regions. Experiments on eight protein sequence design tasks show that our IsEM-Pro outperforms the previous best methods by at least 55% on average fitness score and generates more diverse and novel protein sequences.

Recent offline meta-reinforcement learning (meta-RL) methods typically utilize task-dependent behavior policies (e.g., training RL agents on each individual task) to collect a multi-task dataset. However, these methods always require extra information for fast adaptation, such as offline context for testing tasks. To address this problem, we first formally characterize a unique challenge in offline meta-RL: transition-reward distribution shift between offline datasets and online adaptation. Our theory finds that out-of-distribution adaptation episodes may lead to unreliable policy evaluation and that online adaptation with in-distribution episodes can ensure adaptation performance guarantee. Based on these theoretical insights, we propose a novel adaptation framework, called In-Distribution online Adaptation with uncertainty Quantification (IDAQ), which generates in-distribution context using a given uncertainty quantification and performs effective task belief inference to address new tasks. We find a return-based uncertainty quantification for IDAQ that performs effectively. Experiments show that IDAQ achieves state-of-the-art performance on the Meta-World ML1 benchmark compared to baselines with/without offline adaptation.

Copy-Paste is a simple and effective data augmentation strategy for instance segmentation. By randomly pasting object instances onto new background images, it creates new training data for free and significantly boosts the segmentation performance, especially for rare object categories. Although diverse, high-quality object instances used in Copy-Paste result in more performance gain, previous works utilize object instances either from human-annotated instance segmentation datasets or rendered from 3D object models, and both approaches are too expensive to scale up to obtain good diversity. In this paper, we revisit Copy-Paste at scale with the power of newly emerged zero-shot recognition models (e.g., CLIP) and text2image models (e.g., StableDiffusion). We demonstrate for the first time that using a text2image model to generate images or zero-shot recognition model to filter noisily crawled images for different object categories is a feasible way to make Copy-Paste truly scalable. To make such success happen, we design a data acquisition and processing framework, dubbed ``X-Paste", upon which a systematic study is conducted. On the LVIS dataset, X-Paste provides impressive improvements over the strong baseline CenterNet2 with Swin-L as the backbone. Specifically, it archives +2.6 box AP and +2.1 mask AP gains on all classes and even more significant …

Contrastive Language-Image Pretraining (CLIP) has demonstrated impressive zero-shot learning abilities for image understanding, yet limited effort has been made to investigate CLIP for zero-shot video recognition. We introduce Open-VCLIP, a simple yet effective approach that transforms CLIP into a strong zero-shot video classifier that can recognize unseen actions and events at test time. Our framework extends CLIP with minimal modifications to model spatial-temporal relationships in videos, making it a specialized video classifier, while striving for generalization. We formally show that training an Open-VCLIP is equivalent to continual learning with zero historical data. To address this problem, we propose Interpolated Weight Optimization, which utilizes the benefit of weight interpolation in both training and test time. We evaluate our method on three popular and challenging action recognition datasets following various zero-shot evaluation protocols and we demonstrate our approach outperforms state-of-the-art methods by clear margins. In particular, we achieve 87.9%, 58.3%, 81.1% zero-shot accuracy on UCF, HMDB and Kinetics-600 respectively, outperforming state-of-the-art methods by 8.3%, 7.8% and 12.2%. Code is released at https://github.com/wengzejia1/Open-VCLIP.

There has been some recent interest in detecting and addressing memorization of training data by deep neural networks. A formal framework for memorization in generative models, called ``data-copying'' was proposed by Meehan et. al (2020). We build upon their work to show that their framework may fail to detect certain kinds of blatant memorization. Motivated by this and the theory of non-parametric methods, we provide an alternative definition of data-copying that applies more locally. We provide a method to detect data-copying, and provably show that it works with high probability when enough data is available. We also provide lower bounds that characterize the sample requirement for reliable detection.

Optimizing user engagement is a key goal for modern recommendation systems, but blindly pushing users towards increased consumption risks burn-out, churn, or even addictive habits. To promote digital well-being, most platforms now offer a service that periodically prompts users to take breaks. These, however, must be set up manually, and so may be suboptimal for both users and the system. In this paper, we study the role of breaks in recommendation, and propose a framework for learning optimal breaking policies that promote and sustain long-term engagement. Based on the notion that recommendation dynamics are susceptible to both positive and negative feedback, we cast recommendation as a Lotka-Volterra dynamical system, where breaking reduces to a problem of optimal control. We then give an efficient learning algorithm, provide theoretical guarantees, and empirically demonstrate the utility of our approach on semi-synthetic data.

Persistent homology is arguably the most successful technique in Topological Data Analysis. It combines homology, a topological feature of a data set, with persistence, which tracks the evolution of homology over different scales. The persistent Laplacian is a recent theoretical development that combines persistence with the combinatorial Laplacian, the higher-order extension of the well-known graph Laplacian. Crucially, the Laplacian encode both the homology of a data set, and some additional geometric information not captured by the homology. Here, we provide the first investigation into the efficacy of the persistence Laplacian as an embedding of data for downstream classification and regression tasks. We extend the persistent Laplacian to cubical complexes so it can be used on images, then evaluate its performance as an embedding method on the MNIST and MoleculeNet datasets, demonstrating that it consistently outperforms persistent homology across tasks.

Domain decomposition methods (DDMs) are popular solvers for discretized systems of partial differential equations (PDEs), with one-level and multilevel variants. These solvers rely on several algorithmic and mathematical parameters, prescribing overlap, subdomain boundary conditions, and other properties of the DDM. While some work has been done on optimizing these parameters, it has mostly focused on the one-level setting or special cases such as structured-grid discretizations with regular subdomain construction. In this paper, we propose multigrid graph neural networks (MG-GNN), a novel GNN architecture for learning optimized parameters in two-level DDMs. We train MG-GNN using a new unsupervised loss function, enabling effective training on small problems that yields robust performance on unstructured grids that are orders of magnitude larger than those in the training set. We show that MG-GNN outperforms popular hierarchical graph network architectures for this optimization and that our proposed loss function is critical to achieving this improved performance.

Harmonic functions are abundant in nature, appearing in limiting cases of Maxwell's, Navier-Stokes equations, the heat and the wave equation. Consequently, there are many applications of harmonic functions from industrial process optimisation to robotic path planning and the calculation of first exit times of random walks. Despite their ubiquity and relevance, there have been few attempts to incorporate inductive biases towards harmonic functions in machine learning contexts. In this work, we demonstrate effective means of representing harmonic functions in neural networks and extend such results also to quantum neural networks to demonstrate the generality of our approach. We benchmark our approaches against (quantum) physics-informed neural networks, where we show favourable performance.