Session
Poster Session 44
Bounding the fairness and accuracy of classifiers from population statistics
Sivan Sabato · Elad Yom-Tov
We consider the study of a classification model whose properties are impossible to estimate using a validation set, either due to the absence of such a set or because access to the classifier, even as a black-box, is impossible. Instead, only aggregate statistics on the rate of positive predictions in each of several sub-populations are available, as well as the true rates of positive labels in each of these sub-populations. We show that these aggregate statistics can be used to lower-bound the discrepancy of a classifier, which is a measure that balances inaccuracy and unfairness. To this end, we define a new measure of unfairness, equal to the fraction of the population on which the classifier behaves differently, compared to its global, ideally fair behavior, as defined by the measure of equalized odds. We propose an efficient and practical procedure for finding the best possible lower bound on the discrepancy of the classifier, given the aggregate statistics, and demonstrate in experiments the empirical tightness of this lower bound, as well as its possible uses on various types of problems, ranging from estimating the quality of voting polls to measuring the effectiveness of patient identification from internet search queries. The code and data are available at https://github.com/sivansabato/bfa.
Decentralized Reinforcement Learning: Global Decision-Making via Local Economic Transactions
Michael Chang · Sid Kaushik · S. Matthew Weinberg · Thomas Griffiths · Sergey Levine
This paper seeks to establish a framework for directing a society of simple, specialized, self-interested agents to solve what traditionally are posed as monolithic single-agent sequential decision problems. What makes it challenging to use a decentralized approach to collectively optimize a central objective is the difficulty in characterizing the equilibrium strategy profile of non-cooperative games. To overcome this challenge, we design a mechanism for defining the learning environment of each agent for which we know that the optimal solution for the global objective coincides with a Nash equilibrium strategy profile of the agents optimizing their own local objectives. The society functions as an economy of agents that learn the credit assignment process itself by buying and selling to each other the right to operate on the environment state. We derive a class of decentralized reinforcement learning algorithms that are broadly applicable not only to standard reinforcement learning but also for selecting options in semi-MDPs and dynamically composing computation graphs. Lastly, we demonstrate the potential advantages of a society's inherent modular structure for more efficient transfer learning.
ECLIPSE: An Extreme-Scale Linear Program Solver for Web-Applications
Kinjal Basu · Amol Ghoting · Rahul Mazumder · Yao Pan
Key problems arising in web applications (with millions of users and thousands of items) can be formulated as Linear Programs (LP) involving billions to trillions of decision variables and constraints. Despite the appeal of LP formulations, solving problems at these scales appears to be well beyond the capabilities of existing LP solvers. Often ad-hoc decomposition rules are used to approximately solve these LPs, which have limited optimality guarantees and lead to a sub-optimal performance in practice. In this work, we propose a distributed solver that solves a perturbation of the LP problems at scale via a gradient-based algorithm on the smooth dual of the perturbed LP with computational guarantees. The main workhorses of our algorithm are distributed matrix-vector multiplications (with load balancing) and efficient projection operations on distributed machines. Experiments on real-world data show that our proposed LP solver, ECLIPSE, can solve problems with $10^{12}$ decision variables -- well beyond the capabilities of current solvers.
Recently there has been growing interest in modeling sets with exchangeability such as point clouds. A shortcoming of current approaches is that they restrict the cardinality of the sets considered or can only express limited forms of distribution over unobserved data. To overcome these limitations, we introduce Energy-Based Processes (EBPs), which extend energy based models to exchangeable data while allowing neural network parameterizations of the energy function. A key advantage of these models is the ability to express more flexible distributions over sets without restricting their cardinality. We develop an efficient training procedure for EBPs that demonstrates state-of-the-art performance on a variety of tasks such as point cloud generation, classification, denoising, and image completion
Multiclass Neural Network Minimization via Tropical Newton Polytope Approximation
Georgios Smyrnis · Petros Maragos
The field of tropical algebra is closely linked with the domain of neural networks with piecewise linear activations, since their output can be described via tropical polynomials in the max-plus semiring. In this work, we attempt to make use of methods stemming from a form of approximate division of such polynomials, which relies on the approximation of their Newton Polytopes, in order to minimize networks trained for multiclass classification problems. We make theoretical contributions in this domain, by proposing and analyzing methods which seek to reduce the size of such networks. In addition, we make experimental evaluations on the MNIST and Fashion-MNIST datasets, with our results demonstrating a significant reduction in network size, while retaining adequate performance.
On the Global Convergence Rates of Softmax Policy Gradient Methods
Jincheng Mei · Chenjun Xiao · Csaba Szepesvari · Dale Schuurmans
We make three contributions toward better understanding policy gradient methods in the tabular setting. First, we show that with the true gradient, policy gradient with a softmax parametrization converges at a $O(1/t)$ rate, with constants depending on the problem and initialization. This result significantly expands the recent asymptotic convergence results. The analysis relies on two findings: that the softmax policy gradient satisfies a \L{}ojasiewicz inequality, and the minimum probability of an optimal action during optimization can be bounded in terms of its initial value. Second, we analyze entropy regularized policy gradient and show that it enjoys a significantly faster linear convergence rate $O(e^{-t})$ toward softmax optimal policy. This result resolves an open question in the recent literature. Finally, combining the above two results and additional new $\Omega(1/t)$ lower bound results, we explain how entropy regularization improves policy optimization, even with the true gradient, from the perspective of convergence rate. The separation of rates is further explained using the notion of non-uniform \L{}ojasiewicz degree. These results provide a theoretical understanding of the impact of entropy and corroborate existing empirical studies.
ROMA: Multi-Agent Reinforcement Learning with Emergent Roles
Tonghan Wang · Heng Dong · Victor Lesser · Chongjie Zhang
The role concept provides a useful tool to design and understand complex multi-agent systems, which allows agents with a similar role to share similar behaviors. However, existing role-based methods use prior domain knowledge and predefine role structures and behaviors. In contrast, multi-agent reinforcement learning (MARL) provides flexibility and adaptability, but less efficiency in complex tasks. In this paper, we synergize these two paradigms and propose a role-oriented MARL framework (ROMA). In this framework, roles are emergent, and agents with similar roles tend to share their learning and to be specialized on certain sub-tasks. To this end, we construct a stochastic role embedding space by introducing two novel regularizers and conditioning individual policies on roles. Experiments show that our method can learn specialized, dynamic, and identifiable roles, which help our method push forward the state of the art on the StarCraft II micromanagement benchmark. Demonstrative videos are available at https://sites.google.com/view/romarl/.
Symbolic Network: Generalized Neural Policies for Relational MDPs
Sankalp Garg · Aniket Bajpai · Mausam
A Relational Markov Decision Process (RMDP) is a first-order representation to express all instances of a single probabilistic planning domain with possibly unbounded number of objects. Early work in RMDPs outputs generalized (instance-independent) first-order policies or value functions as a means to solve all instances of a domain at once. Unfortunately, this line of work met with limited success due to inherent limitations of the representation space used in such policies or value functions. Can neural models provide the missing link by easily representing more complex generalized policies, thus making them effective on all instances of a given domain?
We present SymNet, the first neural approach for solving RMDPs that are expressed in the probabilistic planning language of RDDL. SymNet trains a set of shared parameters for an RDDL domain using training instances from that domain. For each instance, SymNet first converts it to an instance graph and then uses relational neural models to compute node embeddings. It then scores each ground action as a function over the first-order action symbols and node embeddings related to the action. Given a new test instance from the same domain, SymNet architecture with pre-trained parameters scores each ground action and chooses the best action. This can be accomplished in a single forward pass without any retraining on the test instance, thus implicitly representing a neural generalized policy for the whole domain. Our experiments on nine RDDL domains from IPPC demonstrate that SymNet policies are significantly better than random and sometimes even more effective than training a state-of-the-art deep reactive policy from scratch.
The Implicit Regularization of Stochastic Gradient Flow for Least Squares
Alnur Ali · Edgar Dobriban · Ryan Tibshirani
We study the implicit regularization of mini-batch stochastic gradient descent, when applied to the fundamental problem of least squares regression. We leverage a continuous-time stochastic differential equation having the same moments as stochastic gradient descent, which we call stochastic gradient flow. We give a bound on the excess risk of stochastic gradient flow at time $t$, over ridge regression with tuning parameter $\lambda = 1/t$. The bound may be computed from explicit constants (e.g., the mini-batch size, step size, number of iterations), revealing precisely how these quantities drive the excess risk. Numerical examples show the bound can be small, indicating a tight relationship between the two estimators. We give a similar result relating the coefficients of stochastic gradient flow and ridge. These results hold under no conditions on the data matrix $X$, and across the entire optimization path (not just at convergence).
Accelerated Message Passing for Entropy-Regularized MAP Inference
Jonathan Lee · Aldo Pacchiano · Peter Bartlett · Michael Jordan
Maximum a posteriori (MAP) inference in discrete-valued Markov random fields is a fundamental problem in machine learning that involves identifying the most likely configuration of random variables given a distribution. Due to the difficulty of this combinatorial problem, linear programming (LP) relaxations are commonly used to derive specialized message passing algorithms that are often interpreted as coordinate descent on the dual LP. To achieve more desirable computational properties, a number of methods regularize the LP with an entropy term, leading to a class of smooth message passing algorithms with convergence guarantees. In this paper, we present randomized methods for accelerating these algorithms by leveraging techniques that underlie classical accelerated gradient methods. The proposed algorithms incorporate the familiar steps of standard smooth message passing algorithms, which can be viewed as coordinate minimization steps. We show that these accelerated variants achieve faster rates for finding $\epsilon$-optimal points of the unregularized problem, and, when the LP is tight, we prove that the proposed algorithms recover the true MAP solution in fewer iterations than standard message passing algorithms.
Active World Model Learning in Agent-rich Environments with Progress Curiosity
Kuno Kim · Megumi Sano · Julian De Freitas · Nick Haber · Daniel Yamins
World models are self-supervised predictive models of how the world evolves. Humans learn world models by curiously exploring their environment, in the process acquiring compact abstractions of high bandwidth sensory inputs, the ability to plan across long temporal horizons, and an understanding of the behavioral patterns of other agents. In this work, we study how to design such a curiosity-driven Active World Model Learning (AWML) system. To do so, we construct a curious agent building world models while visually exploring a 3D physical environment rich with distillations of representative real-world agents. We propose an AWML system driven by $\gamma$-Progress: a scalable and effective learning progress-based curiosity signal and show that $\gamma$-Progress naturally gives rise to an exploration policy that directs attention to complex but learnable dynamics in a balanced manner, as a result overcoming the ``white noise problem''. As a result, our $\gamma$-Progress-driven controller achieves significantly higher AWML performance than baseline controllers equipped with state-of-the-art exploration strategies such as Random Network Distillation and Model Disagreement.
Shapley value is a classic notion from game theory, historically used to quantify the contributions of individuals within groups, and more recently applied to assign values to data points when training machine learning models. Despite its foundational role, a key limitation of the data Shapley framework is that it only provides valuations for points within a fixed data set. It does not account for statistical aspects of the data and does not give a way to reason about points outside the data set. To address these limitations, we propose a novel framework -- distributional Shapley -- where the value of a point is defined in the context of an underlying data distribution. We prove that distributional Shapley has several desirable statistical properties; for example, the values are stable under perturbations to the data points themselves and to the underlying data distribution. We leverage these properties to develop a new algorithm for estimating values from data, which comes with formal guarantees and runs two orders of magnitude faster than state-of-the-art algorithms for computing the (non-distributional) data Shapley values. We apply distributional Shapley to diverse data sets and demonstrate its utility in a data market setting.
Aligned Cross Entropy for Non-Autoregressive Machine Translation
Marjan Ghazvininejad · Vladimir Karpukhin · Luke Zettlemoyer · Omer Levy
Non-autoregressive machine translation models significantly speed up decoding by allowing for parallel prediction of the entire target sequence. However, modeling word order is more challenging due to the lack of autoregressive factors in the model. This difficultly is compounded during training with cross entropy loss, which can highly penalize small shifts in word order. In this paper, we propose aligned cross entropy (AXE) as an alternative loss function for training of non-autoregressive models. AXE uses a differentiable dynamic program to assign loss based on the best possible monotonic alignment between target tokens and model predictions. AXE-based training of conditional masked language models (CMLMs) substantially improves performance on major WMT benchmarks, while setting a new state of the art for non-autoregressive models.
Bio-Inspired Hashing for Unsupervised Similarity Search
Chaitanya Ryali · John Hopfield · Leopold Grinberg · Dmitry Krotov
The fruit fly Drosophila's olfactory circuit has inspired a new locality sensitive hashing (LSH) algorithm, FlyHash. In contrast with classical LSH algorithms that produce low dimensional hash codes, FlyHash produces sparse high-dimensional hash codes and has also been shown to have superior empirical performance compared to classical LSH algorithms in similarity search. However, FlyHash uses random projections and cannot learn from data. Building on inspiration from FlyHash and the ubiquity of sparse expansive representations in neurobiology, our work proposes a novel hashing algorithm BioHash that produces sparse high dimensional hash codes in a data-driven manner. We show that BioHash outperforms previously published benchmarks for various hashing methods. Since our learning algorithm is based on a local and biologically plausible synaptic plasticity rule, our work provides evidence for the proposal that LSH might be a computational reason for the abundance of sparse expansive motifs in a variety of biological systems. We also propose a convolutional variant BioConvHash that further improves performance. From the perspective of computer science, BioHash and BioConvHash are fast, scalable and yield compressed binary representations that are useful for similarity search.
Concept Bottleneck Models
Pang Wei Koh · Thao Nguyen · Yew Siang Tang · Stephen Mussmann · Emma Pierson · Been Kim · Percy Liang
We seek to learn models that we can interact with using high-level concepts: would the model predict severe arthritis if it thinks there is a bone spur in the x-ray? State-of-the-art models today do not typically support the manipulation of concepts like "the existence of bone spurs'', as they are trained end-to-end to go directly from raw input (e.g., pixels) to output (e.g., arthritis severity). We revisit the classic idea of first predicting concepts that are provided at training time, and then using these concepts to predict the label. By construction, we can intervene on these concept bottleneck models by editing their predicted concept values and propagating these changes to the final prediction. On x-ray grading and bird identification, concept bottleneck models achieve competitive accuracy with standard end-to-end models, while enabling interpretation in terms of high-level clinical concepts ("bone spurs") or bird attributes ("wing color"). These models also allow for richer human-model interaction: accuracy improves significantly if we can correct model mistakes on concepts at test time.
CURL: Contrastive Unsupervised Representations for Reinforcement Learning
Michael Laskin · Aravind Srinivas · Pieter Abbeel
We present CURL: Contrastive Unsupervised Representations for Reinforcement Learning. CURL extracts high-level features from raw pixels using contrastive learning and performs off-policy control on top of the extracted features. CURL outperforms prior pixel-based methods, both model-based and model-free, on complex tasks in the DeepMind Control Suite and Atari Games showing 1.9x and 1.2x performance gains at the 100K environment and interaction steps benchmarks respectively. On the DeepMind Control Suite, CURL is the first image-based algorithm to nearly match the sample-efficiency of methods that use state-based features. Our code is open-sourced and available at https://www.github.com/MishaLaskin/curl.
Decision Trees for Decision-Making under the Predict-then-Optimize Framework
Adam Elmachtoub · Jason Cheuk Nam Liang · Ryan McNellis
We consider the use of decision trees for decision-making problems under the predict-then-optimize framework. That is, we would like to first use a decision tree to predict unknown input parameters of an optimization problem, and then make decisions by solving the optimization problem using the predicted parameters. A natural loss function in this framework is to measure the suboptimality of the decisions induced by the predicted input parameters, as opposed to measuring loss using input parameter prediction error. This natural loss function is known in the literature as the Smart Predict-then-Optimize (SPO) loss, and we propose a tractable methodology called SPO Trees (SPOTs) for training decision trees under this loss. SPOTs benefit from the interpretability of decision trees, providing an interpretable segmentation of contextual features into groups with distinct optimal solutions to the optimization problem of interest. We conduct several numerical experiments on synthetic and real data including the prediction of travel times for shortest path problems and predicting click probabilities for news article recommendation. We demonstrate on these datasets that SPOTs simultaneously provide higher quality decisions and significantly lower model complexity than other machine learning approaches (e.g., CART) trained to minimize prediction error.
Do We Really Need to Access the Source Data? Source Hypothesis Transfer for Unsupervised Domain Adaptation
Jian Liang · Dapeng Hu · Jiashi Feng
Unsupervised domain adaptation (UDA) aims to leverage the knowledge learned from a labeled source dataset to solve similar tasks in a new unlabeled domain. Prior UDA methods typically require to access the source data when learning to adapt the model, making them risky and inefficient for decentralized private data. This work tackles a novel setting where only a trained source model is available and investigates how we can effectively utilize such a model without source data to solve UDA problems. We propose a simple yet generic representation learning framework, named Source HypOthesis Transfer (SHOT). SHOT freezes the classifier module (hypothesis) of the source model and learns the target-specific feature extraction module by exploiting both information maximization and self-supervised pseudo-labeling to implicitly align representations from the target domains to the source hypothesis. To verify its versatility, we evaluate SHOT in a variety of adaptation cases including closed-set, partial-set, and open-set domain adaptation. Experiments indicate that SHOT yields state-of-the-art results among multiple domain adaptation benchmarks.
Evaluating Machine Accuracy on ImageNet
Vaishaal Shankar · Rebecca Roelofs · Horia Mania · Alex Fang · Benjamin Recht · Ludwig Schmidt
We evaluate a wide range of ImageNet models with five trained human labelers. In our year-long experiment, trained humans first annotated 40,000 images from the ImageNet and ImageNetV2 test sets with multi-class labels to enable a semantically coherent evaluation. Then we measured the classification accuracy of the five trained humans on the full task with 1,000 classes. Only the latest models from 2020 are on par with our best human labeler, and human accuracy on the 590 object classes is still 4% and 10% higher than the best model on ImageNet and ImageNetV2, respectively. Moreover, humans achieve the same accuracy on ImageNet and ImageNetV2, while all models see a consistent accuracy drop. Overall, our results show that there is still substantial room for improvement on ImageNet and direct accuracy comparisons between humans and machines may overstate machine performance.
From PAC to Instance-Optimal Sample Complexity in the Plackett-Luce Model
Aadirupa Saha · Aditya Gopalan
We consider PAC learning a good item from $k$-subsetwise feedback sampled from a Plackett-Luce probability model, with instance-dependent sample complexity performance. In the setting where subsets of a fixed size can be tested and top-ranked feedback is made available to the learner, we give an optimal instance-dependent algorithm with a sample complexity bound for PAC best arm identification algorithm of $O\bigg(\frac{\Theta_{[k]}}{k}\sum_{i = 2}^n\max\Big(1,\frac{1}{\Delta_i^2}\Big) \ln\frac{k}{\delta}\Big(\ln \frac{1}{\Delta_i}\Big)\bigg)$, $\Delta_i$ being the Plackett-Luce parameter gap between the best and the $i^{th}$ best item, and $\Theta_{[k]}$ is the sum of the Plackett-Luce parameters for top-$k$ items. The algorithm is based on a wrapper around a PAC winner-finding algorithm with weaker performance guarantees to adapt to the hardness of the input instance. The sample complexity is also shown to be multiplicatively better depending on the length of rank-ordered feedback available in each subset-wise play. We show optimality of our algorithms with matching sample complexity lower bounds. We next address the winner-finding problem in Plackett-Luce models in the fixed-budget setting with instance dependent upper and lower bounds on the misidentification probability, of $\Omega\left(\exp(-2 \tilde \Delta Q) \right)$ for a given budget $Q$, where $\tilde \Delta$ is an explicit instance-dependent problem complexity parameter. Numerical performance results are also reported for the algorithms.
Generalization Error of Generalized Linear Models in High Dimensions
Melikasadat Emami · Mojtaba Sahraee-Ardakan · Parthe Pandit · Sundeep Rangan · Alyson Fletcher
At the heart of machine learning lies the question of generalizability of learned rules over previously unseen data.
While over-parameterized models based on neural networks are now ubiquitous in machine learning applications, our understanding of their generalization capabilities is incomplete and this task is made harder by the non-convexity of the underlying learning problems.
We provide a general framework to characterize the asymptotic generalization error for single-layer neural networks (i.e., generalized linear models) with arbitrary non-linearities,
making it applicable to regression as well as classification problems.
This framework enables analyzing the effect of (i) over-parameterization and non-linearity during modeling; (ii) choices of loss function, initialization, and regularizer during learning; and (iii) mismatch between training and test distributions. As examples, we analyze a few special cases, namely linear regression and logistic regression. We are also able to rigorously and analytically explain the \emph{double descent} phenomenon in generalized linear models.
Good Subnetworks Provably Exist: Pruning via Greedy Forward Selection
Mao Ye · Chengyue Gong · Lizhen Nie · Denny Zhou · Adam Klivans · Qiang Liu
Recent empirical works show that large deep neural networks are often highly redundant and one can find much smaller subnetworks without a significant drop of accuracy. However, most existing methods of network pruning are empirical and heuristic, leaving it open whether good subnetworks provably exist, how to find them efficiently, and if network pruning can be provably better than direct training using gradient descent. We answer these problems positively by proposing a simple greedy selection approach for finding good subnetworks, which starts from an empty network and greedily adds important neurons from the large network. This differs from the existing methods based on backward elimination, which remove redundant neurons from the large network. Theoretically, applying the greedy selection strategy on sufficiently large {pre-trained} networks guarantees to find small subnetworks with lower loss than networks directly trained with gradient descent. Our results also apply to pruning randomly weighted networks. Practically, we improve prior arts of network pruning on learning compact neural architectures on ImageNet, including ResNet, MobilenetV2/V3, and ProxylessNet. Our theory and empirical results on MobileNet suggest that we should fine-tune the pruned subnetworks to leverage the information from the large model, instead of re-training from new random initialization as suggested in \citet{liu2018rethinking}.
The success of GANs is usually attributed to properties of the divergence obtained by an optimal discriminator. In this work we show that this approach has a fundamental flaw:\ If we do not impose regularity of the discriminator, it can exploit visually imperceptible errors of the generator to always achieve the maximal generator loss. In practice, gradient penalties are used to regularize the discriminator. However, this needs a metric on the space of images that captures visual similarity. Such a metric is not known, which explains the limited success of gradient penalties in stabilizing GANs.\ Instead, we argue that the implicit competitive regularization (ICR) arising from the simultaneous optimization of generator and discriminator enables GANs performance. We show that opponent-aware modelling of generator and discriminator, as present in competitive gradient descent (CGD), can significantly strengthen ICR and thus stabilize GAN training without explicit regularization. In our experiments, we use an existing implementation of WGAN-GP and show that by training it with CGD without any explicit regularization, we can improve the inception score (IS) on CIFAR10, without any hyperparameter tuning.
Improved Optimistic Algorithms for Logistic Bandits
Louis Faury · Marc Abeille · Clément Calauzènes · Olivier Fercoq
The generalized linear bandit framework has attracted a lot of attention in recent years by extending the well-understood linear setting and allowing to model richer reward structures. It notably covers the logistic model, widely used when rewards are binary. For logistic bandits, the frequentist regret guarantees of existing algorithms are $\tilde{\mathcal{O}}(\kappa \sqrt{T})$, where $\kappa$ is a problem-dependent constant. Unfortunately, $\kappa$ can be arbitrarily large as it scales exponentially with the size of the decision set. This may lead to significantly loose regret bounds and poor empirical performance. In this work, we study the logistic bandit with a focus on the prohibitive dependencies introduced by $\kappa$. We propose a new optimistic algorithm based on a finer examination of the non-linearities of the reward function. We show that it enjoys a $\tilde{\mathcal{O}}(\sqrt{T})$ regret with no dependency in $\kappa$, but for a second order term. Our analysis is based on a new tail-inequality for self-normalized martingales, of independent interest.
Improving the Sample and Communication Complexity for Decentralized Non-Convex Optimization: Joint Gradient Estimation and Tracking
Haoran Sun · Songtao Lu · Mingyi Hong
Many modern large-scale machine learning problems benefit from decentralized and stochastic optimization. Recent works have shown that utilizing both decentralized computing and local stochastic gradient estimates can outperform state-of-the-art centralized algorithms, in applications involving highly non-convex problems, such as training deep neural networks. In this work, we propose a decentralized stochastic algorithm to deal with certain smooth non-convex problems where there are $m$ nodes in the system, and each node has a large number of samples (denoted as $n$). Differently from the majority of the existing decentralized learning algorithms for either stochastic or finite-sum problems, our focus is given to {\it both} reducing the total communication rounds among the nodes, while accessing the minimum number of local data samples. In particular, we propose an algorithm named D-GET (decentralized gradient estimation and tracking), which jointly performs decentralized gradient estimation (which estimates the local gradient using a subset of local samples) {\it and} gradient tracking (which tracks the global full gradient using local estimates). We show that to achieve certain $\epsilon$ stationary solution of the deterministic finite sum problem, the proposed algorithm achieves an $\mathcal{O}(mn^{1/2}\epsilon^{-1})$ sample complexity and an $\mathcal{O}(\epsilon^{-1})$ communication complexity. These bounds significantly improve upon the best existing bounds of $\mathcal{O}(mn\epsilon^{-1})$ and $\mathcal{O}(\epsilon^{-1})$, respectively. Similarly, for online problems, the proposed method achieves an $\mathcal{O}(m \epsilon^{-3/2})$ sample complexity and an $\mathcal{O}(\epsilon^{-1})$ communication complexity.
Inferring DQN structure for high-dimensional continuous control
Andrey Sakryukin · Chedy Raissi · Mohan Kankanhalli
Despite recent advancements in the field of Deep Reinforcement Learning, Deep Q-network (DQN) models still show lackluster performance on problems with high-dimensional action spaces. The problem is even more pronounced for cases with high-dimensional continuous action spaces due to a combinatorial increase in the number of the outputs. Recent works approach the problem by dividing the network into multiple parallel or sequential (action) modules responsible for different discretized actions. However, there are drawbacks to both the parallel and the sequential approaches. Parallel module architectures lack coordination between action modules, leading to extra complexity in the task, while a sequential structure can result in the vanishing gradients problem and exploding parameter space. In this work, we show that the compositional structure of the action modules has a significant impact on model performance. We propose a novel approach to infer the network structure for DQN models operating with high-dimensional continuous actions. Our method is based on the uncertainty estimation techniques introduced in the paper. Our approach achieves state-of-the-art performance on MuJoCo environments with high-dimensional continuous action spaces. Furthermore, we demonstrate the improvement of the introduced approach on a realistic AAA sailing simulator game.
Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
Sai Krishna Gottipati · Boris Sattarov · Sufeng Niu · Yashaswi Pathak · Haoran Wei · Shengchao Liu · Shengchao Liu · Simon Blackburn · Karam Thomas · Connor Coley · Jian Tang · Sarath Chandar · Yoshua Bengio
Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in generative modeling of novel chemical structures. However, current generative approaches exhibit a significant challenge: they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel reinforcement learning (RL) setup for de novo drug design: Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting initial commercially available molecules to valid chemical reactions at every time step of the iterative virtual synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and logP. Moreover, we put to test PGFS in an in-silico proof-of-concept associated with three HIV targets, and the candidates generated with PGFS outperformed the existing benchmarks in optimizing the activity against the biological targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.
Unsupervised Discovery of Interpretable Directions in the GAN Latent Space
Andrey Voynov · Artem Babenko
The latent spaces of GAN models often have semantically meaningful directions. Moving in these directions corresponds to human-interpretable image transformations, such as zooming or recoloring, enabling a more controllable generation process. However, the discovery of such directions is currently performed in a supervised manner, requiring human labels, pretrained models, or some form of self-supervision. These requirements severely restrict a range of directions existing approaches can discover. In this paper, we introduce an unsupervised method to identify interpretable directions in the latent space of a pretrained GAN model. By a simple model-agnostic procedure, we find directions corresponding to sensible semantic manipulations without any form of (self-)supervision. Furthermore, we reveal several non-trivial findings, which would be difficult to obtain by existing methods, e.g., a direction corresponding to background removal. As an immediate practical benefit of our work, we show how to exploit this finding to achieve competitive performance for weakly-supervised saliency detection. The implementation of our method is available online.
Video Prediction via Example Guidance
Jingwei Xu · Harry (Huazhe) Xu · Bingbing Ni · Xiaokang Yang · Trevor Darrell
In video prediction tasks, one major challenge is to capture the multi-modal nature of future contents and dynamics. In this work, we propose a simple yet effective framework that can efficiently predict plausible future states. The key insight is that the potential distribution of a sequence could be approximated with analogous ones in a repertoire of training pool, namely, expert examples. By further incorporating a novel optimization scheme into the training procedure, plausible predictions can be sampled efficiently from distribution constructed from the retrieved examples. Meanwhile, our method could be seamlessly integrated with existing stochastic predictive models; significant enhancement is observed with comprehensive experiments in both quantitative and qualitative aspects. We also demonstrate the generalization ability to predict the motion of unseen class, i.e., without access to corresponding data during training phase.
In this work, we propose WaveFlow, a small-footprint generative flow for raw audio, which is directly trained with maximum likelihood. It handles the long-range structure of 1-D waveform with a dilated 2-D convolutional architecture, while modeling the local variations using expressive autoregressive functions. WaveFlow provides a unified view of likelihood-based models for 1-D data, including WaveNet and WaveGlow as special cases. It generates high-fidelity speech as WaveNet, while synthesizing several orders of magnitude faster as it only requires a few sequential steps to generate very long waveforms with hundreds of thousands of time-steps. Furthermore, it can significantly reduce the likelihood gap that has existed between autoregressive models and flow-based models for efficient synthesis. Finally, our small-footprint WaveFlow has only 5.91M parameters, which is 15× smaller than WaveGlow. It can generate 22.05 kHz high-fidelity audio 42.6× faster than real-time (at a rate of 939.3 kHz) on a V100 GPU without engineered inference kernels.
When Does Self-Supervision Help Graph Convolutional Networks?
Yuning You · Tianlong Chen · Zhangyang “Atlas” Wang · Yang Shen
Self-supervision as an emerging technique has been employed to train convolutional neural networks (CNNs) for more transferrable, generalizable, and robust representation learning of images. Its introduction to graph convolutional networks (GCNs) operating on graph data is however rarely explored. In this study, we report the first systematic exploration and assessment of incorporating self-supervision into GCNs. We first elaborate three mechanisms to incorporate self-supervision into GCNs, analyze the limitations of pretraining & finetuning and self-training, and proceed to focus on multi-task learning. Moreover, we propose to investigate three novel self-supervised learning tasks for GCNs with theoretical rationales and numerical comparisons. Lastly, we further integrate multi-task self-supervision into graph adversarial training. Our results show that, with properly designed task forms and incorporation mechanisms, self-supervision benefits GCNs in gaining more generalizability and robustness. Our codes are available at https://github.com/Shen-Lab/SS-GCNs.