Large language models (LLMs) show potential as computer agents, enhancing productivity and software accessibility in multi-modal tasks. However, measuring agent performance in sufficiently realistic and complex environments becomes increasingly challenging as: (i) most benchmarks are limited to specific modalities/domains (e.g., text-only, web navigation, Q&A) and (ii) full benchmark evaluations are slow (on order of magnitude of multiple hours/days) given the multi-step sequential nature of tasks.To address these challenges, we introduce Windows Agent Arena: a general environment focusing exclusively on the Windows operating system (OS) where agents can operate freely within a real OS to use the same applications and tools available to human users when performing tasks.We create 150+ diverse tasks across representative domains that require agentic abilities in planning, screen understanding, and tool usage.Our benchmark is scalable and can be seamlessly parallelized for a full benchmark evaluation in as little as $20$ minutes.Our work not only speeds up the development and evaluation cycle of multi-modal agents, but also highlights and analyzes existing shortfalls in the agentic abilities of several multimodal LLMs as agents within the Windows computing environment---with the best achieving only a 19.5\% success rate compared to a human success rate of 74.5\%.

The weighted Euclidean norm $||x||_w$ of a vector $x\in \mathbb{R}^d$ with weights $w\in \mathbb{R}^d$ is the Euclidean norm where the contribution of each dimension is scaled by a given weight. Approaches to dimensionality reduction that satisfy the Johnson–Lindenstrauss (JL) lemma can be easily adapted to the weighted Euclidean distance if weights are known and fixed: it suffices to scale each dimension of the input vectors according to the weights, and then apply any standard approach. However, this is not the case when weights are unknown during the dimensionality reduction or might dynamically change. In this paper, we address this issue by providing a linear function that maps vectors into a smaller complex vector space and allows to retrieve a JL-like estimate for the weighted Euclidean distance once weights are revealed. Our results are based on the decomposition of the complex dimensionality reduction into several Rademacher chaos random variables, which are studied using novel concentration inequalities for sums of independent Rademacher chaoses.

Large language models have been successfully applied to programming assistance tasks, such as code completion, code insertion, and instructional code editing. However, these applications remain insufficiently automated and struggle to effectively integrate various types of information during the programming process, including coding history, code context, and user instructions. In this work, we propose a new framework that comprehensively integrates these information sources, collect data to train our models and evaluate their performance. Firstly, to thoroughly evaluate how well models align with different types of information and the quality of their outputs, we introduce a new benchmark, APEval (Assist Programming Eval), to comprehensively assess the performance of models in programming assistance tasks. Then, for data collection, we develop a data generation pipeline, Programming-Instruct, which synthesizes training data from diverse sources, such as GitHub and online judge platforms. This pipeline can automatically generate various types of messages throughout the programming process. Finally, using this pipeline, we generate 219K samples, fine-tune multiple models, and develop the CursorCore series. We show that CursorCore outperforms other models of comparable size. This framework unifies applications such as inline chat and automated editing, contributes to the advancement of coding assistants.

Metric embeddings are fundamental in machine learning, enabling similarity search, dimensionality reduction, and representation learning. They underpin modern architectures like transformers and large language models, facilitating scalable training and improved generalization.Theoretically, the classic problem in embedding design is mapping arbitrary metrics into $\ell_p$ spaces while approximately preserving pairwise distances. We study this problem in a fully dynamic setting, where the underlying metric is a graph metric subject to edge insertions and deletions.Our goal is to maintain an efficient embedding after each update.We present the first fully dynamic algorithm for this problem, achieving $O(\log(n))^{2q} O(\log(nW))^{q-1}$ expected distortion with $O(m^{1/q + o(1)})$ update time and $O(q \log(n) \log(nW))$ query time, where $q \ge 2$ is an integer parameter.

We study the computational model where we can access a matrix $\mathbf{A}$ only by computing matrix-vector products $\mathbf{A}\mathrm{x}$ for vectors of the form $\mathrm{x} = \mathrm{x}_1 \otimes \cdots \otimes \mathrm{x}_q$. We prove exponential lower bounds on the number of queries needed to estimate various properties, including the trace and the top eigenvalue of $\mathbf{A}$. Our proofs hold for all adaptive algorithms, modulo a mild conditioning assumption on the algorithm's queries. We further prove that algorithms whose queries come from a small alphabet (e.g., $\mathrm{x}_i \in \\{\pm1\\}^n$) cannot test if $\mathbf{A}$ is identically zero with polynomial complexity, despite the fact that a single query using Gaussian vectors solves the problem with probability 1. In steep contrast to the non-Kronecker case, this shows that sketching $\mathbf{A}$ with different distributions of the same subguassian norm can yield exponentially different query complexities. Our proofs follow from the observation that random vectors with Kronecker structure have exponentially smaller inner products than their non-Kronecker counterparts.

In this paper, we theoretically study the offline alignment of language models with human preference feedback, under both preference label corruption and privacy protections. To this end, we propose a variant of \texttt{$\chi$PO} -- \texttt{Square}\texttt{$\chi$PO}, which is a simple one-line change of \texttt{$\chi$PO} with the standard log-loss replaced by a new square loss over probability. Thanks to the inherent nice properties of this new loss, we have advanced the state-of-the-art of differentially private and robust alignment. Specifically, for the local model of label privacy, \texttt{Square}\texttt{$\chi$PO} is the first one that attains optimal rate based on single-policy concentrability even with general function approximations. It also gives the first result under the central model of privacy protection over both prompts (responses) and labels. On the robustness side against Huber label corruption, \texttt{Square}\texttt{$\chi$PO} is the first alignment method that has a meaningful theoretical guarantee under general function approximations. More importantly, \texttt{Square}\texttt{$\chi$PO} can address privacy protection and corruption \emph{simultaneously}, where an interesting separation is observed, implying that the order of privacy and corruption matters. Furthermore, we show that \texttt{Square}\texttt{$\chi$PO} can also be easily extended to handle the scenario of the general preference model with state-of-the-art guarantees under corruption and privacy. Last but not least, all of our theoretical guarantees enjoy a unified analysis, building upon a new result on the generalization error bounds of least-square regression under corruption and privacy constraints, which we believe is of independent interest to the community.

We address the problem of quantum reinforcement learning (QRL) under model-free settings with quantum oracle access to the Markov Decision Process (MDP). This paper introduces a Quantum Natural Policy Gradient (QNPG) algorithm, which replaces the random sampling used in classical Natural Policy Gradient (NPG) estimators with a deterministic gradient estimation approach, enabling seamless integration into quantum systems. While this modification introduces a bounded bias in the estimator, the bias decays exponentially with increasing truncation levels. This paper demonstrates that the proposed QNPG algorithm achieves a sample complexity of $\tilde{\mathcal{O}}(\epsilon^{-1.5})$ for queries to the quantum oracle, significantly improving the classical lower bound of $\tilde{\mathcal{O}}(\epsilon^{-2})$ for queries to the MDP.

Distributional reinforcement learning improves performance by capturing environmental stochasticity, but a comprehensive theoretical understanding of its effectiveness remains elusive.In addition, the intractable element of the infinite dimensionality of distributions has been overlooked.In this paper, we present a regret analysis of distributional reinforcement learning with general value function approximation in a finite episodic Markov decision process setting. We first introduce a key notion of Bellman unbiasedness which is essential for exactly learnable and provably efficient distributional updates in an online manner.Among all types of statistical functionals for representing infinite-dimensional return distributions, our theoretical results demonstrate that only moment functionals can exactly capture the statistical information.Secondly, we propose a provably efficient algorithm, SF-LSVI, that achieves a tight regret bound of $\tilde{O}(d_E H^{\frac{3}{2}}\sqrt{K})$ where $H$ is the horizon, $K$ is the number of episodes, and $d_E$ is the eluder dimension of a function class.

This paper investigates the potential of quantum acceleration in addressing infinite horizon Markov Decision Processes (MDPs) to enhance average reward outcomes. We introduce an innovative quantum framework for the agent's engagement with an unknown MDP, extending the conventional interaction paradigm. Our approach involves the design of an optimism-driven tabular Reinforcement Learning algorithm that harnesses quantum signals acquired by the agent through efficient quantum mean estimation techniques. Through thorough theoretical analysis, we demonstrate that the quantum advantage in mean estimation leads to exponential advancements in regret guarantees for infinite horizon Reinforcement Learning. Specifically, the proposed Quantum algorithm achieves a regret bound of $\tilde{\mathcal{O}}(1)$\footnote{$\tilde{\mathcal{O}}(\cdot)$ conceals logarithmic terms of $T$.}, a significant improvement over the $\tilde{\mathcal{O}}(\sqrt{T})$ bound exhibited by classical counterparts, where $T$ is the length of the time horizon.

We present a new method for generating confidence sets within the split conformal prediction framework. Our method performs a trainable transformation of any given conformity score to improve conditional coverage while ensuring exact marginal coverage. The transformation is based on an estimate of the conditional quantile of conformity scores. The resulting method is particularly beneficial for constructing adaptive confidence sets in multi-output problems where standard conformal quantile regression approaches have limited applicability. We develop a theoretical bound that captures the influence of the accuracy of the quantile estimate on the approximate conditional validity, unlike classical bounds for conformal prediction methods that only offer marginal coverage. We experimentally show that our method is highly adaptive to the local data structure and outperforms existing methods in terms of conditional coverage, improving the reliability of statistical inference in various applications.

Recently differential privacy has been used for a number of streaming, data structure, and dynamic graph problems as a means of hiding the internal randomness of the data structure, so that multiple possibly adaptive queries can be made without sacrificing the correctness of the responses. Although these works use differential privacy to show that for some problems it is possible to tolerate $T$ queries using $\widetilde{O}(\sqrt{T})$ copies of a data structure, such results only apply to {\it numerical estimation problems}, and only return the {\it cost} of an optimization problem rather than the solution itself. In this paper we investigate the use of differential privacy for adaptive queries to {\it search} problems, which are significantly more challenging since the responses to queries can reveal much more about the internal randomness than a single numerical query. We focus on two classical search problems: nearest neighbor queries and regression with arbitrary turnstile updates. We identify key parameters to these problems, such as the number of $c$-approximate near neighbors and the matrix condition number, and use different differential privacy techniques to design algorithms returning the solution point or solution vector with memory and time depending on these parameters. We give algorithms for each of these problems that achieve similar tradeoffs.

Matrix completion aims to recover missing entries in a data matrix using a subset of observed entries. Previous studies show that side information can greatly improve completion accuracy, but most assume perfect side information, which is rarely available in practice. In this paper, we propose an orthogonal complement matrix completion (OCMC) model to address the challenge of matrix completion with incomplete side information. The model leverages the orthogonal complement projection derived from the available side information, generalizing the traditional perfect side information matrix completion to the scenarios with incomplete side information. Moreover, using probably approximately correct (PAC) learning theory, we show that the sample complexity of OCMC model decreases quadratically with the completeness level. To efficiently solve the OCMC model, a linearized Lagrangian algorithm is developed with convergence guarantees. Experimental results show that the proposed OCMC model outperforms state-of-the-art methods on both synthetic data and real-world applications.

Large Video Models (LVMs) built upon Large Language Models (LLMs) have shown promise in video understanding but often suffer from misalignment with human intuition and video hallucination issues. To address these challenges, we introduce VistaDPO, a novel framework for Video Hierarchical Spatial-Temporal Direct Preference Optimization. VistaDPO enhances text-video preference alignment across three hierarchical levels: i) Instance Level, aligning overall video content with responses; ii) Temporal Level, aligning video temporal semantics with event descriptions; and iii) Perceptive Level, aligning spatial objects with language tokens. Given the lack of datasets for fine-grained video-language preference alignment, we construct VistaDPO-7k, a dataset of 7.2K QA pairs annotated with chosen and rejected responses, along with spatial-temporal grounding information such as timestamps, keyframes, and bounding boxes. Extensive experiments on benchmarks such as Video Hallucination, Video QA, and Captioning performance tasks demonstrate that VistaDPO significantly improves the performance of existing LVMs, effectively mitigating video-language misalignment and hallucination.

Large language models (LLMs) have recently been introduced to graph learning, aiming to extend their zero-shot generalization success to tasks where labeled graph data is scarce. Among these applications, inference over text-attributed graphs (TAGs) presents unique challenges: existing methods struggle with LLMs' limited context length for processing large node neighborhoods and the misalignment between node embeddings and the LLM token space. To address these issues, we establish two key principles for ensuring generalization and derive the framework LLM-BP accordingly: (1) Unifying the attribute space with task-adaptive embeddings, where we leverage LLM-based encoders and task-aware prompting to enhance generalization of the text attribute embeddings; (2) Developing a generalizable graph information aggregation mechanism, for which we adopt belief propagation with LLM-estimated parameters that adapt across graphs. Evaluations on 11 real-world TAG benchmarks demonstrate that LLM-BP significantly outperforms existing approaches, achieving 8.10\% improvement with task-conditional embeddings and an additional 1.71\% gain from adaptive aggregation. The code and task-adaptive embeddings are publicly available.

Variational inequalities (VIs) encompass many fundamental problems in diverse areas ranging from engineering to economics and machine learning. However, their considerable expressivity comes at the cost of computational intractability. In this paper, we introduce and analyze a natural relaxation—which we refer to as expected variational inequalities (EVIs)—where the goal is to find a distribution that satisfies the VI constraint in expectation. By adapting recent techniques from game theory, we show that, unlike VIs, EVIs can be solved in polynomial time under general (nonmonotone) operators. EVIs capture the seminal notion of correlated equilibria, but enjoy a greater reach beyond games. We also employ our framework to capture and generalize several existing disparate results, including from settings such as smooth games, and games with coupled constraints or nonconcave utilities.

In online platforms, incentives (\textit{e.g}., discounts, coupons) are used to boost user engagement and revenue. Uplift modeling methods are developed to estimate user responses from observational data, often incorporating distribution balancing to address selection bias. However, these methods are limited by in-distribution testing data, which mirrors the training data distribution. In reality, user features change continuously due to time, geography, and other factors, especially on complex online marketing platforms. Thus, effective uplift modeling method for out-of-distribution data is crucial. To address this, we propose a novel uplift modeling method \textbf{I}nvariant \textbf{D}eep \textbf{U}plift \textbf{M}odeling, namely \textbf{IDUM}, which uses invariant learning to enhance out-of-distribution generalization by identifying causal factors that remain consistent across domains. IDUM further refines these features into necessary and sufficient factors and employs a masking component to reduce computational costs by selecting the most informative invariant features. A balancing discrepancy component is also introduced to mitigate selection bias in observational data. We conduct extensive experiments on public and real-world datasets to demonstrate IDUM's effectiveness in both in-distribution and out-of-distribution scenarios in online marketing. Furthermore, we also provide theoretical analysis and related proofs to support our IDUM's generalizability.

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up complex tools, which is in general time-consuming and requires a large amount of human effort. Therefore, recent works have started exploiting large language models (LLM) to lessen such burden and increase the usability of AutoML frameworks via a natural language interface, allowing non-expert users to build their data-driven solutions. These methods, however, are usually designed only for a particular process in the AI development pipeline and do not efficiently use the inherent capacity of the LLMs. This paper proposes AutoML-Agent, a novel multi-agent framework tailored for full-pipeline AutoML, i.e., from data retrieval to model deployment. AutoML-Agent takes user's task descriptions, facilitates collaboration between specialized LLM agents, and delivers deployment-ready models. Unlike existing work, instead of devising a single plan, we introduce a retrieval-augmented planning strategy to enhance exploration to search for more optimal plans. We also decompose each plan into sub-tasks (e.g., data preprocessing and neural network design) each of which is solved by a specialized agent we build via prompting executing in parallel, making the search process more efficient. Moreover, we propose a multi-stage verification to verify executed results and guide the code generation LLM in implementing successful solutions. Extensive experiments on seven downstream tasks using fourteen datasets show that AutoML-Agent achieves a higher success rate in automating the full AutoML process, yielding systems with good performance throughout the diverse domains.

The emergence of multimodal large language models (MLLMs) advances multimodal emotion recognition (MER) to the next level—from naive discriminative tasks to complex emotion understanding with advanced video understanding abilities and natural language description. However, the current community suffers from a lack of large-scale datasets with intensive, descriptive emotion annotations, as well as a multimodal-centric framework to maximize the potential of MLLMs for emotion understanding. To address this, we establish a new benchmark for MLLM-based emotion understanding with a novel dataset (MER-Caption) and a new model (AffectGPT). Utilizing our model-based crowd-sourcing data collection strategy, we construct the largest descriptive emotion dataset to date (by far), featuring over 2K fine-grained emotion categories across 115K samples. We also introduce the AffectGPT model, designed with pre-fusion operations to enhance multimodal integration. Finally, we present MER-UniBench, a unified benchmark with evaluation metrics tailored for typical MER tasks and the free-form, natural language output style of MLLMs. Extensive experimental results show AffectGPT's robust performance across various MER tasks. We have released both the code and the dataset to advance research and development in emotion understanding: https://github.com/zeroQiaoba/AffectGPT.

While black-box approaches are commonly used for data-driven modeling of dynamical systems, they often obscure a system's underlying behavior and properties, limiting adoption in areas such as medicine and pharmacology. A two-step process of discovering ordinary differential equations (ODEs) and their subsequent mathematical analysis can yield insights into the system's dynamics. However, this analysis may be infeasible for complex equations, and refining the ODE to meet certain behavioral requirements can be challenging. Direct semantic modeling has recently been proposed to address these issues by predicting the system's behavior, such as the trajectory's shape, directly from data, bypassing post-hoc mathematical analysis. In this work, we extend the original instantiation, limited to one-dimensional trajectories and inputs, to accommodate multi-dimensional trajectories with additional personalization, allowing evolution to depend on auxiliary static features (e.g., patient covariates). In a series of experiments, we show how our approach enables practitioners to integrate prior knowledge, understand the dynamics, ensure desired behaviors, and revise the model when necessary.

Autoregressive surrogate models (or emulators) of spatiotemporal systems provide an avenue for fast, approximate predictions, with broad applications across science and engineering. At inference time however, these models are generally unable to provide predictions over long time rollouts due to accumulation of errors leading to diverging trajectories. In essence, emulators operate out of distribution, and controlling the online distribution quickly becomes intractable in large-scale settings. To address this fundamental issue, and focusing on time-stationary systems admitting an invariant measure, we leverage diffusion models to obtain an implicit estimator of the score of this invariant measure. We show that this model of the score function can be used to stabilize autoregressive emulator rollouts by applying on-the-fly denoising during inference, a process we call thermalization. Thermalizing an emulator rollout is shown to extend the time horizon of stable predictions by two orders of magnitude in complex systems exhibiting turbulent and chaotic behavior, opening up a novel application of diffusion models in the context of neural emulation.

Imbalanced learning occurs in classification settings where the distribution of class-labels is highly skewed in the training data, such as when predicting rare diseases or in fraud detection. This class imbalance presents a significant algorithmic challenge, which can be further exacerbated when privacy-preserving techniques such as differential privacy are applied to protect sensitive training data. Our work formalizes these challenges and provides a number of algorithmic solutions. We consider DP variants of pre-processing methods that privately augment the original dataset to reduce the class imbalance, alongside DP variants of in-processing techniques, which adjust the learning algorithm to account for the imbalance. For each method, we either adapt an existing imbalanced learning technique to the private setting or demonstrate its incompatibility with differential privacy. Finally, we empirically evaluate these privacy-preserving imbalanced learning methods under various data and distributional settings. We find that private synthetic data methods perform well as a data pre-processing step, while class-weighted ERMs are an alternative in higher-dimensional settings where private synthetic data suffers from the curse of dimensionality.

Leading deep learning-based methods for fixed-backbone protein sequence design do not model protein sidechain conformation during sequence generation despite the large role the three-dimensional arrangement of sidechain atoms play in protein conformation, stability, and overall protein function. Instead, these models implicitly reason about crucial sidechain interactions based solely on backbone geometry and amino-acid sequence. To address this, we present FAMPNN (Full-Atom MPNN), a sequence design method that explicitly models both sequence identity and sidechain conformation for each residue, where the per-token distribution of a residue’s discrete amino acid identity and its continuous sidechain conformation are learned with a combined categorical cross-entropy and diffusion loss objective. We demonstrate learning these distributions jointly is a highly synergistic task that both improves sequence recovery while achieving state-of-the-art sidechain packing. Furthermore, benefits from explicit full-atom modeling generalize from sequence recovery to practical protein design applications, such as zero-shot prediction of experimental binding and stability measurements.

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.

Generating novel enzymes for target molecules in zero-shot scenarios is a fundamental challenge in biomaterial synthesis and chemical production. Without known enzymes for a target molecule, training generative models becomes difficult due to the lack of direct supervision. To address this, we propose a retrieval-augmented generation method that uses existing enzyme-substrate data to guide enzyme design. Our method retrieves enzymes with substrates that share structural similarities with the target molecule, leveraging functional similarities in catalytic activity. Since none of the retrieved enzymes directly catalyze the target molecule, we use a conditioned discrete diffusion model to generate new enzymes based on the retrieved examples. An enzyme-substrate relationship classifier guides the generation process to ensure optimal protein sequence distributions. We evaluate our model on enzyme design tasks with diverse real-world substrates and show that it outperforms existing protein generation methods in catalytic capability, foldability, and docking accuracy. Additionally, we define the zero-shot substrate-specified enzyme generation task and introduce a dataset with evaluation benchmarks.

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has advanced single-step retrosynthetic modeling and subsequent route searches, these solutions remain restricted by the extensive combinatorial space of possible pathways. Concurrently, large language models (LLMs) have exhibited remarkable chemical knowledge, hinting at their potential to tackle complex decision-making tasks in chemistry. In this work, we explore whether LLMs can successfully navigate the highly constrained, multi-step retrosynthesis planning problem. We introduce an efficient scheme for encoding reaction pathways and present a new route-level search strategy, moving beyond the conventional step-by-step reactant prediction. Through comprehensive evaluations, we show that our LLM-augmented approach excels at retrosynthesis planning and extends naturally to the broader challenge of synthesizable molecular design.

Solving partial differential equations (PDEs) using neural networks has become a central focus in scientific machine learning. Training neural networks for singularly perturbed problems is particularly challenging due to certain parameters in the PDEs that introduce near-singularities in the loss function. In this study, we overcome this challenge by introducing a novel method based on homotopy dynamics to effectively manipulate these parameters. From a theoretical perspective, we analyze the effects of these parameters on training difficulty in these singularly perturbed problems and establish the convergence of the proposed homotopy dynamics method. Experimentally, we demonstrate that our approach significantly accelerates convergence and improves the accuracy of these singularly perturbed problems. These findings present an efficient optimization strategy leveraging homotopy dynamics, offering a robust framework to extend the applicability of neural networks for solving singularly perturbed differential equations.

Machine learning for protein modeling faces significant challenges due to proteins' inherently dynamic nature, yet most graph-based machine learning methods rely solely on static structural information. Recently, the growing availability of molecular dynamics trajectories provides new opportunities for understanding the dynamic behavior of proteins; however, computational methods for utilizing this dynamic information remain limited. We propose a novel graph representation that integrates both static structural information and dynamic correlations from molecular dynamics trajectories, enabling more comprehensive modeling of proteins. By applying relational graph neural networks (RGNNs) to process this heterogeneous representation, we demonstrate significant improvements over structure-based approaches across three distinct tasks: atomic adaptability prediction, binding site detection, and binding affinity prediction. Our results validate that combining static and dynamic information provides complementary signals for understanding protein-ligand interactions, offering new possibilities for drug design and structural biology applications.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Protein language models often struggle to capture biological functions due to their lack of factual knowledge (e.g., gene descriptions). Existing solutions leverage protein knowledge graphs (PKGs) as auxiliary pre-training objectives, but lack explicit integration of task-oriented knowledge, making them suffer from limited knowledge exploitation and catastrophic forgetting. The root cause is that they fail to align PKGs with task-specific data, forcing their knowledge modeling to adapt to the knowledge-isolated nature of downstream tasks. In this paper, we propose Knowledge-aware retrieval augmented protein language model (Kara), achieving the first task-oriented and explicit integration of PKGs and protein language models. With a knowledge retriever learning to predict linkages between PKG and task proteins, Kara unifies the knowledge integration of the pre-training and fine-tuning stages with a structure-based regularization, mitigating catastrophic forgetting. To ensure task-oriented integration, Kara uses contextualized virtual tokens to extract graph context as task-specific knowledge for new proteins. Experiments show that Kara outperforms existing knowledge-enhanced models in 6 representative tasks, achieving on average 5.1% improvements.

Deciphering protein folding and unfolding pathways under tension is essential for deepening our understanding of fundamental biological mechanisms. Such insights hold the promise of developing treatments for a range of debilitating and fatal conditions, including muscular disorders like Duchenne Muscular Dystrophy and neurodegenerative diseases such as Parkinson's disease. Single molecule force spectroscopy (SMFS) is a powerful technique for investigating forces involved in protein domains folding and unfolding. However, SMFS trials often involve multiple protein molecules, necessitating filtering to isolate measurements from single-molecule trials. Currently, manual visual inspection is the primary method for classifying single-molecule data; a process that is both time-consuming and requires significant expertise. Here, we both apply state-of-the-art machine learning models and present a novel deep learning model tailored to SMFS data. The proposed model employs a dual-branch fusion strategy; one branch integrates the physics of protein molecules, and the other operates independently of physical constraints. This model automates the isolation of single-molecule measurements, significantly enhancing data processing efficiency. To train and validate our approach, we developed a physics-based Monte Carlo engine to simulate force spectroscopy datasets, including trials involving single molecules, multiple molecules, and no molecules. Our model achieves state-of-the-art performance, outperforming five baseline methods on both simulated and experimental datasets. It attains nearly 100\% accuracy across all simulated datasets and an average accuracy of $79.6 \pm 5.2$\% on experimental datasets, using only $\sim$30 training samples, surpassing baseline methods by 11.4\%. Notably, even without expert annotations on experimental data, the model achieves an average accuracy of $72.0 \pm 5.9$\% when pre-trained on corresponding simulated datasets. With our deep learning approach, the time required to extract meaningful statistics from single-molecule SMFS trials is reduced from a day to under an hour. This work results in SMFS experimental datasets from four important protein molecules crucial to many biological pathways. To support further research, we have made our datasets publicly available and provided a Python-based toolbox (https://github.com/SalapakaLab-SIMBioSys/SMFS-Identification).

Foundation models have revolutionized language modeling, while whether this success is replicated in scientific computing remains unexplored. We present OmniArch, the first prototype aiming at solving multi-scale and multi-physics scientific computing problems with physical alignment. We addressed all three challenges with one unified architecture. Its pre-training stage contains a Fourier Encoder-decoder fading out the disharmony across separated dimensions and a Transformer backbone integrating quantities through temporal dynamics, and the novel PDE-Aligner performs physics-informed fine-tuning under flexible conditions. As far as we know, we first conduct 1D-2D-3D united pre-training on the PDEBench, and it sets not only new performance benchmarks for 1D, 2D, and 3D PDEs but also demonstrates exceptional adaptability to new physics via in-context and zero-shot learning approaches, which supports realistic engineering applications and foresight physics discovery.

Physics-Informed Neural Networks (PINNs) are a kind of deep-learning-based numerical solvers for partial differential equations (PDEs). Existing PINNs often suffer from failure modes of being unable to propagate patterns of initial conditions. We discover that these failure modes are caused by the simplicity bias of neural networks and the mismatch between PDE's continuity and PINN's discrete sampling. We reveal that the State Space Model (SSM) can be a continuous-discrete articulation allowing initial condition propagation, and that simplicity bias can be eliminated by aligning a sequence of moderate granularity. Accordingly, we propose PINNMamba, a novel framework that introduces sub-sequence modeling with SSM. Experimental results show that PINNMamba can reduce errors by up to 86.3\% compared with state-of-the-art architecture. Our code is available at Supplementary Material.

Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off between accuracy and efficiency, while recent deep learning-based improvements have mostly focused on single-domain molecules, lacking transferability to unfamiliar molecular systems. Therefore, we propose Unified Simulator (UniSim), which leverages cross-domain knowledge to enhance the understanding of atomic interactions. First, we employ a multi-head pretraining approach to learn a unified atomic representation model from a large and diverse set of molecular data. Then, based on the stochastic interpolant framework, we learn the state transition patterns over long timesteps from MD trajectories, and introduce a force guidance module for rapidly adapting to different chemical environments. Our experiments demonstrate that UniSim achieves highly competitive performance across small molecules, peptides, and proteins.

While Graph Neural Networks and Transformers have shown promise in predicting molecular properties, they struggle with directly modeling complex many-body interactions. Current methods often approximate interactions like three- and four-body terms in message passing, while attention-based models, despite enabling direct atom communication, are typically limited to triplets, making higher-order interactions computationally demanding. To address the limitations, we introduce MABNet, a geometric attention framework designed to model four-body interactions by facilitating direct communication among atomic quartets. This approach bypasses the computational bottlenecks associated with traditional triplet-based attention mechanisms, allowing for the efficient handling of higher-order interactions. MABNet achieves state-of-the-art performance on benchmarks like MD22 and SPICE. These improvements underscore its capability to accurately capture intricate many-body interactions in large molecules. By unifying rigorous many-body physics with computational efficiency, MABNet advances molecular simulations for applications in drug design and materials discovery, while its extensible framework paves the way for modeling higher-order quantum effects.

Neural operators have emerged as powerful data-driven frameworks for solving Partial Differential Equations (PDEs), offering significant speedups over numerical methods. However, existing neural operators struggle with scalability in high-dimensional spaces, incur high computational costs, and face challenges in capturing continuous and long-range dependencies in PDE dynamics. To address these limitations, we introduce the Latent Mamba Operator (LaMO), which integrates the efficiency of state-space models (SSMs) in latent space with the expressive power of kernel integral formulations in neural operators. We also establish a theoretical connection between state-space models (SSMs) and the kernel integral of neural operators. Extensive experiments across diverse PDE benchmarks on regular grids, structured meshes, and point clouds covering solid and fluid physics datasets, LaMOs achieve consistent state-of-the-art (SOTA) performance, with a 32.3\% improvement over existing baselines in solution operator approximation, highlighting its efficacy in modeling complex PDEs solution.

Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major bottleneck lies in the twisted probability path of multi-modalities—continuous 3D positions and discrete 2D topologies—which jointly determine molecular geometries. By establishing the fact that noise schedules decide the Variational Lower Bound (VLB) for the twisted probability path, we propose VLB-Optimal Scheduling (VOS) strategy in this under-explored area, which optimizes VLB as a path integral for SBDD. Our model effectively enhances molecular geometries and interaction modeling, achieving state-of-the-art PoseBusters passing rate of 95.9\% on CrossDock, more than 10\% improvement upon strong baselines, while maintaining high affinities and robust intramolecular validity evaluated on held-out test set. Code is available at https://github.com/AlgoMole/MolCRAFT.

Prompt tuning, which adapts vision-language models by freezing model parameters and opti- mizing only the prompt, has proven effective for task-specific adaptations. The core challenge in prompt tuning is improving specialization for a specific task and generalization for unseen domains. However, frozen encoders often produce misaligned features, leading to confusion between classes and limiting specialization. To overcome this issue, we propose a confusion-aware loss (CoA-loss) that improves specialization by refining the decision boundaries between confusing classes. Additionally, we mathematically demonstrate that a mixture model can enhance generalization without compromising specialization. This is achieved using confidence-aware weights (CoA- weights), which adjust the weights of each prediction in the mixture model based on its confidence within the class domains. Extensive experiments show that CoCoA-Mix, a mixture model with CoA-loss and CoA-weights, outperforms state-of-the-art methods by enhancing specialization and generalization. Our code is publicly available at https://github.com/url-kaist/CoCoA-Mix

Face Recognition (FR) tasks have made significant progress with the advent of Deep Neural Networks, particularly through margin-based triplet losses that embed facial images into high-dimensional feature spaces. During training, these contrastive losses focus exclusively on identity information as labels. However, we observe a multiscale geometric structure emerging in the embedding space, influenced by interpretable facial (e.g., hair color) and image attributes (e.g., contrast).We propose a geometric approach to describe the dependence or invariance of FR models to these attributes and introduce a physics-inspired alignment metric. We evaluate the proposed metric on controlled, simplified models and widely used FR models fine-tuned with synthetic data for targeted attribute augmentation. Our findings reveal that the models exhibit varying degrees of invariance across different attributes, providing insight into their strengths and weaknesses and enabling deeper interpretability.Code available here: https://github.com/mantonios107/attrs-fr-embs.

Despite the potential of language model-based agents to solve real-world tasks such as web navigation, current methods still struggle with long-horizon tasks with complex action trajectories. In contrast, humans can flexibly solve complex tasks by learning reusable task workflows from past experiences and using them to guide future actions. To build agents that can similarly benefit from this process, we introduce Agent Workflow Memory (AWM), a method for inducing commonly reused routines, i.e., workflows, and selectively providing workflows to the agent to guide subsequent generations. AWM flexibly applies to both offline and online scenarios, where agents induce workflows from training examples beforehand or from test queries on the fly. We experiment on two major web navigation benchmarks — Mind2Web and WebArena — that collectively cover 1000+ tasks from 200+ domains across travel, shopping, and social media, among others. AWM substantially improves the baseline results by 24.6% and 51.1% relative success rate on Mind2Web and WebArena while reducing the number of steps taken to solve WebArena tasks successfully. Furthermore, online AWM robustly generalizes in cross-task, website, and domain evaluations, surpassing baselines from 8.9 to 14.0 absolute points as train-test task distribution gaps widen.

Inspired by the recent success of LLMs, the field of human motion understanding has increasingly shifted toward developing large motion models. Despite some progress, current efforts remain far from achieving truly generalist models, primarily due to the lack of massive high-quality data. To address this gap, we present MotionLib, the first million-level dataset for motion generation, which is at least 15$\times$ larger than existing counterparts and enriched with hierarchical text descriptions. Using MotionLib, we train a large motion model named Being-M0, demonstrating robust performance across a wide range of human activities, including unseen ones.Through systematic investigation, for the first time, we highlight the importance of scaling both data and model size for advancing motion generation, along with key insights to achieve this goal. To better integrate the motion modality, we propose Motionbook, an innovative motion encoding approach including (1) a compact yet lossless feature to represent motions; (2) a novel 2D lookup-free motion tokenizer that preserves fine-grained motion details while expanding codebook capacity, significantly enhancing the representational power of motion tokens. We believe this work lays the groundwork for developing more versatile and powerful motion generation models in the future. For further details, visit https://beingbeyond.github.io/Being-M0/.

Domain Incremental Learning (DIL) aims to learn from non-stationary data streams across domains while retaining and utilizing past knowledge. Although prompt-based methods effectively store multi-domain knowledge in prompt parameters and obtain advanced performance through cross-domain prompt fusion, we reveal an intrinsic limitation: component-wise misalignment between domain-specific prompts leads to conflicting knowledge integration and degraded predictions. This arises from the random positioning of knowledge components within prompts, where irrelevant component fusion introduces interference.To address this, we propose Componential Prompt-Knowledge Alignment (KA-Prompt), a novel prompt-based DIL method that introduces component-aware prompt-knowledge alignment during training, significantly improving both the learning and inference capacity of the model. KA-Prompt operates in two phases: (1) Initial Componential Structure Configuring, where a set of old prompts containing knowledge relevant to the new domain are mined via greedy search, which is then exploited to initialize new prompts to achieve reusable knowledge transfer and establish intrinsic alignment between new and old prompts. (2) Online Alignment Preservation, which dynamically identifies the target old prompts and applies adaptive componential consistency constraints as new prompts evolve. Extensive experiments on DIL benchmarks demonstrate the effectiveness of our KA-Prompt.Our source code is available at https://github.com/zhoujiahuan1991/ICML2025-KA-Prompt.

Multi-modal image fusion aims to integrate complementary information from different modalities to enhance perceptual capabilities in applications such as rescue and security. However, real-world imaging often suffers from degradation issues, such as noise, blur, and haze in visible imaging, as well as stripe noise in infrared imaging, which significantly degrades model performance. To address these challenges, we propose a task-gated multi-expert collaboration network (TG-ECNet) for degraded multi-modal image fusion. The core of our model lies in the task-aware gating and multi-expert collaborative framework, where the task-aware gating operates in two stages: degradation-aware gating dynamically allocates expert groups for restoration based on degradation types, and fusion-aware gating guides feature integration across modalities to balance information retention between fusion and restoration tasks. To achieve this, we design a two-stage training strategy that unifies the learning of restoration and fusion tasks. This strategy resolves the inherent conflict in information processing between the two tasks, enabling all-in-one multi-modal image restoration and fusion. Experimental results demonstrate that TG-ECNet significantly enhances fusion performance under diverse complex degradation conditions and improves robustness in downstream applications. The code is available at https://github.com/LeeX54946/TG-ECNet.

Diffusion models have transformed generative modeling but suffer from scalability limitations due to computational overhead and inflexible architectures that process all generative stages and tokens uniformly. In this work, we introduce Diff-MoE, a novel framework that combines Diffusion Transformers with Mixture-of-Experts to exploit both temporarily adaptability and spatial flexibility. Our design incorporates expert-specific timestep conditioning, allowing each expert to process different spatial tokens while adapting to the generative stage, to dynamically allocate resources based on both the temporal and spatial characteristics of the generative task. Additionally, we propose a globally-aware feature recalibration mechanism that amplifies the representational capacity of expert modules by dynamically adjusting feature contributions based on input relevance. Extensive experiments on image generation benchmarks demonstrate that Diff-MoE significantly outperforms state-of-the-art methods. Our work demonstrates the potential of integrating diffusion models with expert-based designs, offering a scalable and effective framework for advanced generative modeling.

Large vision-language models (LVLMs) have significantly advanced numerous fields. In this work, we explore how to harness their potential to address 3D scene understanding tasks, using 3D question answering (3D-QA) as a representative example. Due to the limited training data in 3D, we do not train LVLMs but infer in a zero-shot manner. Specifically, we sample 2D views from a 3D point cloud and feed them into 2D models to answer a given question. When the 2D model is chosen, e.g., LLAVA-OV, the quality of sampled views matters the most. We propose cdViews, a novel approach to automatically selecting critical and diverse Views for 3D-QA. cdViews consists of two key components: viewSelector prioritizing critical views based on their potential to provide answer-specific information, and viewNMS enhancing diversity by removing redundant views based on spatial overlap. We evaluate cdViews on the widely-used ScanQA and SQA benchmarks, demonstrating that it achieves state-of-the-art performance in 3D-QA while relying solely on 2D models without fine-tuning. These findings support our belief that 2D LVLMs are currently the most effective alternative (of the resource-intensive 3D LVLMs) for addressing 3D tasks.

Graphics rendering applications increasingly leverage neural networks in tasks such as denoising, supersampling, and frame extrapolation to improve image quality while maintaining frame rates.The temporal coherence inherent in these tasks presents an opportunity to reuse intermediate results from previous frames and avoid redundant computations.Recent work has shown that caching intermediate features to be reused in subsequent inferences is an effective method to reduce latency in diffusion models.We extend this idea to real-time rendering and present ReFrame, which explores different caching policies to optimize trade-offs between quality and performance in rendering workloads.ReFrame can be applied to a variety of encoder-decoder style networks commonly found in rendering pipelines.Experimental results show that we achieve 1.4$\times$ speedup on average with negligible quality loss in three real-time rendering tasks.Code available: https://ubc-aamodt-group.github.io/reframe-layer-caching/

Chinese scene text retrieval is a practical task that aims to search for images containing visual instances of a Chinese query text. This task is extremely challenging because Chinese text often features complex and diverse layouts in real-world scenes. Current efforts tend to inherit the solution for English scene text retrieval, failing to achieve satisfactory performance. In this paper, we establish a Diversified Layout benchmark for Chinese Street View Text Retrieval (DL-CSVTR), which is specifically designed to evaluate retrieval performance across various text layouts, including vertical, cross-line, and partial alignments. To address the limitations in existing methods, we propose Chinese Scene Text Retrieval CLIP (CSTR-CLIP), a novel model that integrates global visual information with multi-granularity alignment training. CSTR-CLIP applies a two-stage training process to overcome previous limitations, such as the exclusion of visual features outside the text region and reliance on single-granularity alignment, thereby enabling the model to effectively handle diverse text layouts. Experiments on existing benchmark show that CSTR-CLIP outperforms the previous state-of-the-art model by 18.82% accuracy and also provides faster inference speed. Further analysis on DL-CSVTR confirms the superior performance of CSTR-CLIP in handling various text layouts. The dataset and code will be publicly available to facilitate research in Chinese scene text retrieval.

The introduction of the Segment Anything Model (SAM) has paved the way for numerous semantic segmentation applications. For several tasks, quantifying the uncertainty of SAM is of particular interest. However, the ambiguous nature of the class-agnostic foundation model SAM challenges current uncertainty quantification (UQ) approaches. This paper presents a theoretically motivated uncertainty quantification model based on a Bayesian entropy formulation jointly respecting aleatoric, epistemic, and the newly introduced task uncertainty. We use this formulation to train USAM, a lightweight post-hoc UQ method. Our model traces the root of uncertainty back to under-parameterised models, insufficient prompts or image ambiguities. Our proposed deterministic USAM demonstrates superior predictive capabilities on the SA-V, MOSE, ADE20k, DAVIS, and COCO datasets, offering a computationally cheap and easy-to-use UQ alternative that can support user-prompting, enhance semi-supervised pipelines, or balance the tradeoff between accuracy and cost efficiency.

In this work, we explore a cost-effective framework for multilingual image generation. We find that, unlike models tuned on high-quality images with multilingual annotations, leveraging text encoders pre-trained on widely available, noisy Internet image-text pairs significantly enhances data efficiency in text-to-image (T2I) generation across multiple languages. Based on this insight, we introduce MuLan,Multi-Language adapter, a lightweight language adapter with fewer than 20M parameters, trained alongside a frozen text encoder and image diffusion model. Compared to previous multilingual T2I models, this framework offers: (1) Cost efficiency. Using readily accessible English data and off-the-shelf multilingual text encoders minimizes the training cost; (2) High performance. Achieving comparablegeneration capabilities in over 110 languages with CLIP similarity scores nearly matching those in English (39.57 for English vs. 39.61 for other languages); and (3) Broad applicability. Seamlessly integrating with compatible community tools like LoRA, LCM, ControlNet, and IP-Adapter, expanding its potential use cases.

Creating Computer-Aided Design (CAD) models requires significant expertise and effort. Text-to-CAD, which converts textual descriptions into CAD parametric sequences, is crucial in streamlining this process. Recent studies have utilized ground-truth parametric sequences, known as sequential signals, as supervision to achieve this goal.However, CAD models are inherently multimodal, comprising parametric sequences and corresponding rendered visual objects.Besides, the rendering process from parametric sequences to visual objects is many-to-one.Therefore, both sequential and visual signals are critical for effective training.In this work, we introduce CADFusion, a framework that uses Large Language Models (LLMs) as the backbone and alternates between two training stages: the sequential learning (SL) stage and the visual feedback (VF) stage. In the SL stage, we train LLMs using ground-truth parametric sequences, enabling the generation of logically coherent parametric sequences. In the VF stage, we reward parametric sequences that render into visually preferred objects and penalize those that do not, allowing LLMs to learn how rendered visual objects are perceived and evaluated.These two stages alternate throughout the training, ensuring balanced learning and preserving benefits of both signals.Experiments demonstrate that CADFusion significantly improves performance, both qualitatively and quantitatively.

Text-to-visual retrieval often struggles with semantic redundancy and granularity mismatches between textual queries and visual content. Unlike existing methods that address these challenges during training, we propose VISual Abstraction (VISA), a test-time approach that enhances retrieval by transforming visual content into textual descriptions using off-the-shelf large models. The generated text descriptions, with their dense semantics, naturally filter out low-level redundant visual information. To further address granularity issues, VISA incorporates a question-answering process, enhancing the text description with the specific granularity information requested by the user. Extensive experiments demonstrate that VISA brings substantial improvements in text-to-image and text-to-video retrieval for both short- and long-context queries, offering a plug-and-play enhancement to existing retrieval systems.

Recent advancements in multimodal large language models have driven breakthroughs in visual question answering. Yet, a critical gap persists, `conceptualization'—the ability to recognize and reason about the same concept despite variations in visual form, a basic ability of human reasoning. To address this challenge, we introduce the Visual Graph Arena (VGA), a dataset featuring six graph-based tasks designed to evaluate and improve AI systems’ capacity for visual abstraction. VGA uses diverse graph layouts (e.g., Kamada-Kawai vs. planar) to test reasoning independent of visual form. Experiments with state-of-the-art vision models and multimodal LLMs reveal a striking divide: humans achieved near-perfect accuracy across tasks, while models totally failed on isomorphism detection and showed limited success in path/cycle tasks. We further identify behavioral anomalies suggesting pseudo-intelligent pattern matching rather than genuine understanding. These findings underscore fundamental limitations in current AI models for visual understanding. By isolating the challenge of representation-invariant reasoning, the VGA provides a framework to drive progress toward human-like conceptualization in AI visual models. The Visual Graph Arena is available at: \href{https://vga.csail.mit.edu/}{vga.csail.mit.edu}.

We introduce Steerable Transformers, an extension of the Vision Transformer mechanism that maintains equivariance to the special Euclidean group $\mathrm{SE}(d)$. We propose an equivariant attention mechanism that operates on features extracted by steerable convolutions. Operating in Fourier space, our network utilizes Fourier space non-linearities. Our experiments in both two and three dimensions show that adding steerable transformer layers to steerable convolutional networks enhances performance.

Video understanding is a complex challenge that requires effective modeling of spatial-temporal dynamics. With the success of image foundation models (IFMs) in image understanding, recent approaches have explored parameter-efficient fine-tuning (PEFT) to adapt IFMs for video. However, most of these methods tend to processspatial and temporal information separately,which may fail to capture the full intricacy of video dynamics. In this paper, we propose MoMa, an efficient adapter framework that achieves full spatial-temporal modeling by integrating Mamba's selective state space modeling into IFMs. We propose a novel SeqMod operation to inject spatial-temporal information into pre-trained IFMs, without disrupting their original features. By incorporating SeqMod into a Divide-and-Modulate architecture, MoMa enhances video understanding while maintaining computational efficiency. Extensive experiments on multiple video benchmarks demonstrate the effectiveness of MoMa, achieving superior performance with reduced computational cost. Codes will be released upon publication.

Customized Image Generation, generating customized images with user-specified concepts, has raised significant attention due to its creativity and novelty. With impressive progress achieved in subject customization, some pioneer works further explored the customization of action and interaction beyond entity (i.e., human, animal, and object) appearance. However, these approaches only focus on basic actions and interactions between two entities, and their effects are limited by insufficient ''exactly same'' reference images. To extend customized image generation to more complex scenes for general real-world applications, we propose a new task: event-customized image generation. Given a single reference image, we define the ''event'' as all specific actions, poses, relations, or interactions between different entities in the scene. This task aims at accurately capturing the complex event and generating customized images with various target entities. To solve this task, we proposed a novel training-free event customization method: FreeEvent. Specifically, FreeEvent introduces two extra paths alongside the general diffusion denoising process: 1) Entity switching path: it applies cross-attention guidance and regulation for target entity generation. 2) Event transferring path: it injects the spatial feature and self-attention maps from the reference image to the target image for event generation. To further facilitate this new task, we collected two evaluation benchmarks: SWiG-Event and Real-Event. Extensive experiments and ablations have demonstrated the effectiveness of FreeEvent.

Interactive 3D segmentation has emerged as a promising solution for generating accurate object masks in complex 3D scenes by incorporating user-provided clicks. However, two critical challenges remain underexplored: (1) effectively generalizing from sparse user clicks to produce accurate segmentations and (2) quantifying predictive uncertainty to help users identify unreliable regions. In this work, we propose \emph{NPISeg3D}, a novel probabilistic framework that builds upon Neural Processes (NPs) to address these challenges. Specifically, NPISeg3D introduces a hierarchical latent variable structure with scene-specific and object-specific latent variables to enhance few-shot generalization by capturing both global context and object-specific characteristics. Additionally, we design a probabilistic prototype modulator that adaptively modulates click prototypes with object-specific latent variables, improving the model’s ability to capture object-aware context and quantify predictive uncertainty. Experiments on four 3D point cloud datasets demonstrate that NPISeg3D achieves superior segmentation performance with fewer clicks while providing reliable uncertainty estimations.

Spatio-temporal forecasting provides potential for discovering evolutionary patterns in geographical scientific data. However, geographical scientific datasets are often manually collected across studies, resulting in limited time spans and data scales. This hinders existing methods that rely on rich historical data for individual entities. In this paper, we argue that heterogeneous datasets from different studies can provide complementary insights into the same underlying system, helping improve predictions for geographical entities with limited historical data. To this end, we propose a Segment Quadtree Geographical Embedding Framework (SQGEF). SQGEF integrates knowledge from datasets with varied target entities, time spans, and observation variables to learn unified representations for multi-granularity entities—including those absent during training. Specifically, we propose a novel data structure, Segment Quadtree, that flexibly accommodates entities of varying granularities. SQGEF not only captures multi-level interactions from grid data but also extracts nested relationships and human-defined boundaries from diverse entities, enabling a comprehensive understanding of complex geographical structures. Experiments on real-world datasets demonstrate that SQGEF effectively represents unseen geographical entities and enhances performance for various models.

Proteins exist as a dynamic ensemble of multiple conformations, and these motions are often crucial for their functions. However, current structure prediction methods predominantly yield a single conformation, overlooking the conformational heterogeneity revealed by diverse experimental modalities. Here, we present a framework for building experiment-grounded protein structure generative models that infer conformational ensembles consistent with measured experimental data. The key idea is to treat state-of-the-art protein structure predictors (e.g., AlphaFold3) as sequence-conditioned structural priors, and cast ensemble modeling as posterior inference of protein structures given experimental measurements. Through extensive real-data experiments, we demonstrate the generality of our method to incorporate a variety of experimental measurements. In particular, our framework uncovers previously unmodeled conformational heterogeneity from crystallographic densities, generates high-accuracy NMR ensembles orders of magnitude faster than status quo, and incorporates pairwise cross-link constraints. Notably, we demonstrate that our ensembles outperform AlphaFold3 and sometimes better fit experimental data than publicly deposited structures to the protein database (PDB). We believe that this approach will unlock building predictive models that fully embrace experimentally observed conformational diversity.

Coupled dynamical systems govern essential phenomena across physics, biology, and engineering, where components interact through complex dependencies. While Graph Ordinary Differential Equations (GraphODE) offer a powerful framework to model these systems, their generalization capabilities degrade severely under limited observational training data due to two fundamental flaws: (i) the entanglement of static attributes and dynamic states in the initialization process, and (ii) the reliance on context-specific coupling patterns during training, which hinders performance in unseen scenarios. In this paper, we propose a Generalizable GraphODE with disentanglement and regularization (GREAT) to address these challenges. Through systematic analysis via the Structural Causal Model, we identify backdoor paths that undermine generalization and design two key modules to mitigate their effects. The Dynamic-Static Equilibrium Decoupler (DyStaED) disentangles static and dynamic states via orthogonal subspace projections, ensuring robust initialization. Furthermore, the Causal Mediation for Coupled Dynamics (CMCD) employs variational inference to estimate latent causal factors, reducing spurious correlations and enhancing universal coupling dynamics. Extensive experiments across diverse dynamical systems demonstrate that ours outperforms state-of-the-art methods within both in-distribution and out-of-distribution.

Large language models(LLMs) have garnered significant attention and demonstrated impressive capabilities in a wide range of applications. However, due to their enormous computational costs, the deployment and application of LLMs are often severely limited. To address this issue, structured pruning is an effective solution to compress the parameters of LLMs. Determining the importance of each sub-module in LLMs and minimizing performance loss are critical issues that need to be carefully addressed in structured pruning. In this paper, we propose an effective and fast structured pruning method named SlimLLM for large language models. For channel and attention head pruning, we evaluate the importance based on the entire channel or head, rather than merely aggregating the importance of individual elements within a sub-module. This approach enables a more holistic consideration of the interdependence among elements within the sub-module. In addition, we design a simple linear regression strategy for the output matrix to quickly recover performance. We also propose layer-based importance ratio to determine the pruning ratio for each layer. Based on the LLaMA benchmark results, our SlimLLM outperforms other methods and achieves state-of-the-art performance.

Image steganography hides multiple images for multiple recipients into a single cover image. All secret images are usually revealed without authentication, which reduces security among multiple recipients. It is elegant to design an authentication mechanism for isolated reception. We explore such mechanism through sufficient experiments, and uncover that additional authentication information will affect the distribution of hidden information and occupy more hiding space of the cover image. This severely decreases effectiveness and efficiency in large-capacity hiding. To overcome such a challenge, we first prove the authentication feasibility within image steganography. Then, this paper proposes an image steganography network collaborating with separate authentication and efficient scheme. Specifically, multiple pairs of lock-key are generated during hiding and revealing. Unlike traditional methods, our method has two stages to make appropriate distribution adaptation between locks and secret images, simultaneously extracting more reasonable primary information from secret images, which can release hiding space of the cover image to some extent. Furthermore, due to separate authentication, fused information can be hidden in parallel with a single network rather than traditional serial hiding with multiple networks, which can largely decrease the model size. Extensive experiments demonstrate that the proposed method achieves more secure, effective, and efficient image steganography. Code is available at https://github.com/Revive624/Authentication-Image-Steganography.

Patch-based image tokenization ignores the morphology of the visual world, limiting effective and efficient learning of image understanding. Inspired by subword tokenization, we introduce subobject-level adaptive token segmentation and explore several approaches, including superpixel, SAM, and a proposed Efficient and PanOptiC (EPOC) image tokenizer. Our EPOC combines boundary detection--a simple task that can be handled well by a compact model--with watershed segmentation, which inherently guarantees no pixels are left unsegmented. Intrinsic evaluations across 5 datasets demonstrate that EPOC's segmentation aligns well with human annotations of both object- and part-level visual morphology, producing more monosemantic tokens and offering substantial efficiency advantages. For extrinsic evaluation, we designed a token embedding that handles arbitrary-shaped tokens, and trained VLMs with different tokenizers on 4 datasets of object recognition and detailed captioning. The results reveal that subobject tokenization enables faster convergence and better generalization while using fewer visual tokens.

Recent advancements in deep neural networks have significantly enhanced the performance of semantic segmentation. However, class imbalance and instance imbalance remain persistent challenges, where smaller instances and thin boundaries are often overshadowed by larger structures. To address the multiscale nature of segmented objects, various models have incorporated mechanisms such as spatial attention and feature pyramid networks. Despite these advancements, most loss functions are still primarily pixel-wise, while regional and boundary-focused loss functions often incur high computational costs or are restricted to small-scale regions. To address this limitation, we propose the complex wavelet mutual information (CWMI) loss, a novel loss function that leverages mutual information from subband images decomposed by a complex steerable pyramid. The complex steerable pyramid captures features across multiple orientations and preserves structural similarity across scales. Meanwhile, mutual information is well-suited to capturing high-dimensional directional features and offers greater noise robustness. Extensive experiments on diverse segmentation datasets demonstrate that CWMI loss achieves significant improvements in both pixel-wise accuracy and topological metrics compared to state-of-the-art methods, while introducing minimal computational overhead. Our code is available at https://github.com/lurenhaothu/CWMI

Scattering characteristics of synthetic aperture radar (SAR) targets are typically related to observed azimuth and depression angles. However, in practice, it is difficult to obtain adequate training samples at all observation angles, which probably leads to poor robustness of deep networks. In this paper, we first propose a Gamma-Distribution Principal Component Analysis ($\Gamma$PCA) model that fully accounts for the statistical characteristics of SAR data. The $\Gamma$PCA derives consistent convolution kernels to effectively capture the angle-invariant features of the same target at various attitude angles, thus alleviating deep models' sensitivity to angle changes in SAR target recognition task. We validate $\Gamma$PCA model based on two commonly used backbones, ResNet and ViT, and conduct multiple robustness experiments on the MSTAR benchmark dataset. The experimental results demonstrate that $\Gamma$PCA effectively enables the model to withstand substantial distributional discrepancy caused by angle changes. Additionally, $\Gamma$PCA convolution kernel is designed to require no parameter updates, introducing no extra computational burden to the network. The source code is available at \href{https://github.com/ChGrey/GammaPCA}{https://github.com/ChGrey/GammaPCA}.

Symmetry in the parameter space of deep neural networks (DNNs) has proven beneficial for various deep learning applications. A well-known example is the permutation symmetry in Multi-Layer Perceptrons (MLPs), where permuting the rows of weight matrices in one layer and applying the inverse permutation to adjacent layers yields a functionally equivalent model. While permutation symmetry fully characterizes the equivalence set for MLPs, its discrete nature limits its utility for transformers. In this paper, we introduce rotation symmetry, a novel form of parameter space symmetry for transformers that generalizes permutation symmetry by rotating parameter matrices in self-attention layers. Unlike permutation symmetry, rotation symmetry operates in a continuous domain, thereby significantly expanding the equivalence set for transformers. Based on this property, we propose a theoretically optimal parameter matching algorithm as a plug-and-play module to enhance model fusion. We evaluate our approach using pre-trained transformers across diverse natural language and vision tasks. Experimental results demonstrate that our rotation symmetry-based matching algorithm substantially improves model fusion, highlighting the potential of parameter space symmetry to facilitate model fusion. Our code is available on https://github.com/zhengzaiyi/RotationSymmetry

Many video-to-audio (VTA) methods have been proposed for dubbing silent AI-generated videos. An efficient quality assessment method for AI-generated audio-visual content (AGAV) is crucial for ensuring audio-visual quality. Existing audio-visual quality assessment methods struggle with unique distortions in AGAVs, such as unrealistic and inconsistent elements. To address this, we introduce **AGAVQA-3k**, the first large-scale AGAV quality assessment dataset, comprising $3,382$ AGAVs from $16$ VTA methods. AGAVQA-3k includes two subsets: AGAVQA-MOS, which provides multi-dimensional scores for audio quality, content consistency, and overall quality, and AGAVQA-Pair, designed for optimal AGAV pair selection. We further propose **AGAV-Rater**, a LMM-based model that can score AGAVs, as well as audio and music generated from text, across multiple dimensions, and selects the best AGAV generated by VTA methods to present to the user. AGAV-Rater achieves state-of-the-art performance on AGAVQA-3k, Text-to-Audio, and Text-to-Music datasets. Subjective tests also confirm that AGAV-Rater enhances VTA performance and user experience. The dataset and code is available at https://github.com/charlotte9524/AGAV-Rater.

Orientation is a fundamental attribute of objects, essential for understanding their spatial pose and arrangement. However, practical solutions for estimating the orientation of open-world objects in monocular images remain underexplored. In this work, we introduce Orient Anything, the first foundation model for zero-shot object orientation estimation. A key challenge in this task is the scarcity of orientation annotations for open-world objects. To address this, we propose leveraging the vast resources of 3D models. By developing a pipeline to annotate the front face of 3D objects and render them from random viewpoints, we curate 2 million images with precise orientation annotations across a wide variety of object categories. To fully leverage the dataset, we design a robust training objective that models the 3D orientation as probability distributions over three angles and predicts the object orientation by fitting these distributions. Besides, we propose several strategies to further enhance the synthetic-to-real transfer. Our model achieves state-of-the-art orientation estimation accuracy on both rendered and real images, demonstrating impressive zero-shot capabilities across various scenarios. Furthermore, it shows great potential in enhancing high-level applications, such as understanding complex spatial concepts in images and adjusting 3D object pose.

Transformer architectures depend on explicit position encodings to capture token positional information. Rotary Position Encoding (RoPE) has emerged as a popular choice in language models due to its efficient encoding of relative position information through key-query rotations. However, RoPE faces significant limitations beyond language processing: it is constrained to one-dimensional sequence data and, even with learnable phases, offers limited representational capacity.We address these challenges with Lie Relative Encodings (LieRE), which generalizes RoPE to high-dimensional rotation matrices by leveraging their Lie group structure. Through extensive evaluation on three image datasets across 2D and 3D classification tasks, LieRE achieves 1.5% improvement over state-of-the-art baselines on 2D tasks and 1% on 3D tasks, while demonstrating superior generalization to higher resolutions. Our implementation is computationally efficient, with results reproducible on 4 A100 GPUs in 30 minutes on CIFAR100. Our code is available at https://github.com/StanfordMIMI/LieRE.

Direct Preference Optimization (DPO) has shown effectiveness in aligning multi-modal large language models (MLLM) with human preferences. However, existing methods exhibit an imbalanced responsiveness to the data of varying hardness, tending to overfit on the easy-to-distinguish data while underfitting on the hard-to-distinguish data. In this paper, we propose Data- and Model-aware DPO (DAMA) to dynamically adjust the optimization process from two key aspects: (1) a data-aware strategy that incorporates data hardness, and (2) a model-aware strategy that integrates real-time model responses. By combining the two strategies, DAMA enables the model to effectively adapt to data with varying levels of hardness.Extensive experiments on five benchmarks demonstrate that DAMA not only significantly enhances the trustworthiness, but also improves the effectiveness over general tasks. For instance, on the Object HalBench, our DAMA-7B reduces response-level and mentioned-level hallucination by 90.0% and 95.3%, respectively, surpassing the performance of GPT-4V.

In this paper, we investigate how to push the performance limits of serving Deep Neural Network (DNN) models on CPU-based servers. Specifically, we observe that while intra-operator parallelism across multiple threads is an effective way to reduce inference latency, it provides diminishing returns. Our primary insight is that instead of running a single instance of a model with all available threads on a server, running multiple instances each with smaller batch sizes and fewer threads for intra-op parallelism can provide lower inference latency. However, the right configuration is hard to determine manually since it is workload- (DNN model and batch size used by the serving system) and deployment-dependent (number of CPU cores on server). We present Packrat, a new serving system for online inference that given a model and batch size (𝐵) algorithmically picks the optimal number of instances (𝑖), the number of threads each should be allocated (𝑡), and the batch sizes each should operate on (𝑏) that minimizes latency. Packrat is built as an extension to TorchServe and supports online reconfigurations to avoid serving downtime. Averaged across a range of batch sizes, Packrat improves inference latency by 1.43× to 1.83× on a range of commonly used DNNs.

Various data modalities are common in real-world applications. (e.g., EHR, medical images and clinical notes in healthcare). Thus, it is essential to develop multimodal learning methods to aggregate information from multiple modalities. The main challenge is appropriately aligning and fusing the representations of different modalities into a joint distribution. Existing methods mainly rely on concatenation or the Kronecker product, oversimplifying interactions structure between modalities and indicating a need to model more complex interactions. Additionally, the joint distribution of latent representations with higher-order interactions is underexplored. Copula is a powerful statistical structure in modelling the interactions between variables, as it bridges the joint distribution and marginal distributions of multiple variables. In this paper, we propose a novel copula modelling-driven multimodal learning framework, which focuses on learning the joint distribution of various modalities to capture the complex interaction among them. The key idea is interpreting the copula model as a tool to align the marginal distributions of the modalities efficiently. By assuming a Gaussian mixture distribution for each modality and a copula model on the joint distribution, our model can also generate accurate representations for missing modalities. Extensive experiments on public MIMIC datasets demonstrate the superior performance of our model over other competitors. The code is anonymously available at https://github.com/HKU-MedAI/CMCM.

Dynamic treatment regimes (DTRs) are critical to precision medicine, optimizing long-term outcomes through personalized, real-time decision-making in evolving clinical contexts, but require careful supervision for unsafe treatment risks. Existing efforts rely primarily on clinician-prescribed gold standards despite the absence of a known optimal strategy, and predominantly using structured EHR data without extracting valuable insights from clinical notes, limiting their reliability for treatment recommendations. In this work, we introduce SAFER, a calibrated risk-aware tabular-language recommendation framework for DTR that integrates both structured EHR and clinical notes, enabling them to learn from each other, and addresses inherent label uncertainty by assuming ambiguous optimal treatment solution for deceased patients. Moreover, SAFER employs conformal prediction to provide statistical guarantees, ensuring safe treatment recommendations while filtering out uncertain predictions. Experiments on two publicly available sepsis datasets demonstrate that SAFER outperforms state-of-the-art baselines across multiple recommendation metrics and counterfactual mortality rate, while offering robust formal assurances. These findings underscore SAFER’s potential as a trustworthy and theoretically grounded solution for high-stakes DTR applications.

Ensuring fairness in medical image segmentation is critical due to biases in imbalanced clinical data acquisition caused by demographic attributes (e.g., age, sex, race) and clinical factors (e.g., disease severity). To address these challenges, we introduce Distribution-aware Mixture of Experts (dMoE), inspired by optimal control theory. We provide a comprehensive analysis of its underlying mechanisms and clarify dMoE's role in adapting to heterogeneous distributions in medical image segmentation. Furthermore, we integrate dMoE into multiple network architectures, demonstrating its broad applicability across diverse medical image analysis tasks. By incorporating demographic and clinical factors, dMoE achieves state-of-the-art performance on two 2D benchmark datasets and a 3D in-house dataset. Our results highlight the effectiveness of dMoE in mitigating biases from imbalanced distributions, offering a promising approach to bridging control theory and medical image segmentation within fairness learning paradigms. The source code is available at https://github.com/tvseg/dMoE.

Effective epidemic forecasting is critical for public health strategies and efficient medical resource allocation, especially in the face of rapidly spreading infectious diseases. However, existing deep-learning methods often overlook the dynamic nature of epidemics and fail to account for the specific mechanisms of disease transmission. In response to these challenges, we introduce an innovative end-to-end framework called Epidemiology-Aware Neural ODE with Continuous Disease Transmission Graph (EARTH) in this paper. To learn continuous and regional disease transmission patterns, we first propose EANO, which seamlessly integrates the neural ODE approach with the epidemic mechanism, considering the complex spatial spread process during epidemic evolution. Additionally, we introduce GLTG to model global infection trends and leverage these signals to guide local transmission dynamically. To accommodate both the global coherence of epidemic trends and the local nuances of epidemic transmission patterns, we build a cross-attention approach to fuse the most meaningful information for forecasting. Through the smooth synergy of both components, EARTH offers a more robust and flexible approach to understanding and predicting the spread of infectious diseases. Extensive experiments show EARTH superior performance in forecasting real-world epidemics compared to state-of-the-art methods. The code is available at https://github.com/GuanchengWan/EARTH.

Existing PLMs generate protein sequences based on a single-condition constraint from a specific modality, struggling to simultaneously satisfy multiple constraints across different modalities. In this work, we introduce CFP-GEN, a novel diffusion language model for Combinatorial Functional Protein GENeration. CFP-GEN facilitates the de novo protein design by integrating multimodal conditions with functional, sequence, and structural constraints. Specifically, an Annotation-Guided Feature Modulation (AGFM) module is introduced to dynamically adjust the protein feature distribution based on composable functional annotations, e.g., GO terms, IPR domains and EC numbers. Meanwhile, the ResidueControlled Functional Encoding (RCFE) module captures residue-wise interaction to ensure more precise control. Additionally, off-the-shelf 3D structure encoders can be seamlessly integrated to impose geometric constraints. We demonstrate that CFP-GEN enables high-throughput generation of novel proteins with functionality comparable to natural proteins, while achieving a high success rate in designing multifunctional proteins.

We present PepTune, a multi-objective discrete diffusion model for simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide structures with a novel bond-dependent masking schedule and invalid loss function. To guide the diffusion process, we introduce Monte Carlo Tree Guidance (MCTG), an inference-time multi-objective guidance algorithm that balances exploration and exploitation to iteratively refine Pareto-optimal sequences. MCTG integrates classifier-based rewards with search-tree expansion, overcoming gradient estimation challenges and data sparsity. Using PepTune, we generate diverse, chemically-modified peptides simultaneously optimized for multiple therapeutic properties, including target binding affinity, membrane permeability, solubility, hemolysis, and non-fouling for various disease-relevant targets. In total, our results demonstrate that MCTG for masked discrete diffusion is a powerful and modular approach for multi-objective sequence design in discrete state spaces.

Retrieving homologous protein sequences is essential for a broad range of protein modeling tasks such as fitness prediction, protein design, structure modeling, and protein-protein interactions. Traditional workflows have relied on a two-step process: first retrieving homologs via Multiple Sequence Alignments (MSA), then training mod- els on one or more of these alignments. However, MSA-based retrieval is computationally expensive, struggles with highly divergent sequences or complex insertions & deletions patterns, and operates independently of the downstream modeling objective. We introduce Protriever, an end-to-end differentiable framework that learns to retrieve relevant homologs while simultaneously training for the target task. When applied to protein fitness prediction, Protriever achieves state-of-the-art performance compared to sequence-based models that rely on MSA-based homolog retrieval, while being two orders of magnitude faster through efficient vector search. Protriever is both architecture and task-agnostic, and can flexibly adapt to different retrieval strategies and protein databases at inference time – offering a scalable alternative to alignment-centric approaches.

How a single fertilized cell gives rise to a complex array of specialized cell types in development is a central question in biology. The cells replicate to generate cell lineages and acquire differentiated characteristics through poorly understood molecular processes. A key approach to studying developmental processes is to infer the tree graph of cell lineage histories, which provides an analytical framework for dissecting individual cells' molecular decisions during replication and differentiation (i.e., acquisition of specialized traits). Although genetically engineered lineage-tracing methods have advanced the field, they are either infeasible or ethically constrained in many organisms. By contrast, modern single-cell technologies can measure high-content molecular profiles (e.g., transcriptomes) in a wide range of biological systems. Here, we introduce CellTreeQM, a novel deep learning method based on transformer architectures that learns an embedding space with geometric properties optimized for tree-graph inference. By formulating the lineage reconstruction problem as tree-metric learning, we systematically explore weakly supervised training settings at different levels of information and present the Cell Lineage Reconstruction Benchmark to facilitate comprehensive evaluation. This benchmark includes (1) synthetic data modeled via Brownian motion with independent noise and spurious signals; (2) lineage-resolved single-cell RNA sequencing datasets. Experimental results show that CellTreeQM recovers lineage structures with minimal supervision and limited data, offering a scalable framework for uncovering cell lineage relationships. To our knowledge, this is the first method to cast cell lineage inference explicitly as a metric learning task, paving the way for future computational models aimed at uncovering the molecular dynamics of cell lineage. Code and benchmarks are available at: https://kuang-da.github.io/CellTreeQM-page

Medical image segmentation models often struggle to generalize across different domains due to various reasons. Domain Generalization (DG) methods overcome this either through representation learning or data augmentation (DA). While representation learning methods seek domain-invariant features, they often rely on ad-hoc techniques and lack formal guarantees. DA methods, which enrich model representations through synthetic samples, have shown comparable or superior performance to representation learning approaches. We propose LangDAug, a novel Langevin Data Augmentation for multi-source domain generalization in 2D medical image segmentation. LangDAug leverages Energy-Based Models (EBMs) trained via contrastive divergence to traverse between source domains, generating intermediate samples through Langevin dynamics. Theoretical analysis shows that LangDAug induces a regularization effect, and for GLMs, it upper-bounds the Rademacher complexity by the intrinsic dimensionality of the data manifold. Through extensive experiments on Fundus segmentation and 2D MRI prostate segmentation benchmarks, we show that LangDAug outperforms state-of-the-art domain generalization methods and effectively complements existing domain-randomization approaches. The codebase for our method is available at https://github.com/backpropagator/LangDAug.

Deep learning survival models often outperform classical methods in time-to-event predictions, particularly in personalized medicine, but their "black box" nature hinders broader adoption. We propose a framework for gradient-based explanation methods tailored to survival neural networks, extending their use beyond regression and classification. We analyze the implications of their theoretical assumptions for time-dependent explanations in the survival setting and propose effective visualizations incorporating the temporal dimension. Experiments on synthetic data show that gradient-based methods capture the magnitude and direction of local and global feature effects, including time dependencies. We introduce GradSHAP(t), a gradient-based counterpart to SurvSHAP(t), which outperforms SurvSHAP(t) and SurvLIME in a computational speed vs. accuracy trade-off. Finally, we apply these methods to medical data with multi-modal inputs, revealing relevant tabular features and visual patterns, as well as their temporal dynamics.

Data scarcity and quality issues remain significant barriers to developing robust predictive models in medical research. Traditional reliance on real-world data often leads to biased models with poor generalizability across diverse patient populations. Synthetic data generation has emerged as a promising solution, yet challenges related to these sample's representativeness and effective utilization persist. This paper introduces Profile2Gen, a novel data-centric framework designed to guide the generation and refinement of synthetic data, focusing on addressing hard-to-learn samples in regression tasks. We conducted approximately 18,000 experiments to validate its effectiveness across six medical datasets, utilizing seven state-of-the-art generative models. Results demonstrate that refined synthetic samples can reduce predictive errors and enhance model reliability. Additionally, we generalize the DataIQ framework to support regression tasks, enabling its application in broader contexts. Statistical analyses confirm that our approach achieves equal or superior performance compared to models trained exclusively on real data.

In the endeavor to make autonomous robots take actions, task planning is a major challenge that requires translating high-level task descriptions to long-horizon action sequences. Despite recent advances in language model agents, they remain prone to planning errors and limited in their ability to plan ahead. To address these limitations in robotic planning, we advocate a self-refining scheme that iteratively refines a draft plan until an equilibrium is reached. Remarkably, this process can be optimized end-to-end from an analytical perspective without the need to curate additional verifiers or reward models, allowing us to train self-refining planners in a simple supervised learning fashion. Meanwhile, a nested equilibrium sequence modeling procedure is devised for efficient closed-loop planning that incorporates useful feedback from the environment (or an internal world model). Our method is evaluated on the VirtualHome-Env benchmark, showing advanced performance with improved scaling w.r.t. inference-time computation. Code is available at https://github.com/anonymous-icml-2025/equilibrium-planner.

Current robotic planning methods often rely on predicting multi-frame images with full pixel details. While this fine-grained approach can serve as a generic world model, it introduces two significant challenges for downstream policy learning: substantial computational costs that hinder real-time deployment, and accumulated inaccuracies that can mislead action extraction. Planning with coarse-grained subgoals partially alleviates efficiency issues. However, their forward planning schemes can still result in off-task predictions due to accumulation errors, leading to misalignment with long-term goals. This raises a critical question: Can robotic planning be both efficient and accurate enough for real-time control in long-horizon, multi-stage tasks?To address this, we propose a Backward Planning scheme in Latent space (LBP), which begins by grounding the task into final latent goals, followed by recursively predicting intermediate subgoals closer to the current state. The grounded final goal enables backward subgoal planning to always remain aware of task completion, facilitating on-task prediction along the entire planning horizon. The subgoal-conditioned policy incorporates a learnable token to summarize the subgoal sequences and determines how each subgoal guides action extraction.Through extensive simulation and real-robot long-horizon experiments, we show that LBP outperforms existing fine-grained and forward planning methods, achieving SOTA performance. Project Page: https://lbp-authors.github.io.

Understanding and constructing brain communications that capture dynamic communications across multiple regions is fundamental to modern system neuroscience, yet current methods struggle to find time-varying region-level communications or scale to large neural datasets with long recording durations. We present a novel framework using Markovian Gaussian Processes to learn brain communications with time-varying temporal delays from multi-region neural recordings, named Adaptive Delay Model (ADM). Our method combines Gaussian Processes with State Space Models and employs parallel scan inference algorithms, enabling efficient scaling to large datasets while identifying concurrent communication patterns that evolve over time. This time-varying approach captures how brain region interactions shift dynamically during cognitive processes. Validated on synthetic and multi-region neural recordings datasets, our approach discovers both the directionality and temporal dynamics of neural communication. This work advances our understanding of distributed neural computation and provides a scalable tool for analyzing dynamic brain networks. Code is available at https://github.com/BRAINML-GT/Adaptive-Delay-Model.

High-dimensional imaging of neural activity, such as widefield calcium and functional ultrasound imaging, provide a rich source of information for understanding the relationship between brain activity and behavior. Accurately modeling neural dynamics in these modalities is crucial for understanding this relationship but is hindered by the high-dimensionality, complex spatiotemporal dependencies, and prevalent behaviorally irrelevant dynamics in these modalities. Existing dynamical models often employ preprocessing steps to obtain low-dimensional representations from neural image modalities. However, this process can discard behaviorally relevant information and miss spatiotemporal structure. We propose SBIND, a novel data-driven deep learning framework to model spatiotemporal dependencies in neural images and disentangle their behaviorally relevant dynamics from other neural dynamics. We validate SBIND on widefield imaging datasets, and show its extension to functional ultrasound imaging, a recent modality whose dynamical modeling has largely remained unexplored. We find that our model effectively identifies both local and long-range spatial dependencies across the brain while also dissociating behaviorally relevant neural dynamics. Doing so, SBIND outperforms existing models in neural-behavioral prediction. Overall, SBIND provides a versatile tool for investigating the neural mechanisms underlying behavior using imaging modalities.

When trained on large-scale object classification datasets, certain artificial neural network models begin to approximate core object recognition behaviors and neural response patterns in the primate brain. While recent machine learning advances suggest that scaling compute, model size, and dataset size improves task performance, the impact of scaling on brain alignment remains unclear. In this study, we explore scaling laws for modeling the primate visual ventral stream by systematically evaluating over 600 models trained under controlled conditions on benchmarks spanning V1, V2, V4, IT and behavior. We find that while behavioral alignment continues to scale with larger models, neural alignment saturates. This observation remains true across model architectures and training datasets, even though models with stronger inductive biases and datasets with higher-quality images are more compute-efficient. Increased scaling is especially beneficial for higher-level visual areas, where small models trained on few samples exhibit only poor alignment. Our results suggest that while scaling current architectures and datasets might suffice for alignment with human core object recognition behavior, it will not yield improved models of the brain's visual ventral stream, highlighting the need for novel strategies in building brain models.

Binary Spiking Neural Networks (BSNNs) offer promising efficiency advantages for resource-constrained computing. However, their training algorithms often require substantial memory overhead due to latent weights storage and temporal processing requirements. To address this issue, we propose Binary Spiking Online (BSO) optimization algorithm, a novel online training algorithm that significantly reduces training memory. BSO directly updates weights through flip signals under the online training framework. These signals are triggered when the product of gradient momentum and weights exceeds a threshold, eliminating the need for latent weights during training. To enhance performance, we propose T-BSO, a temporal-aware variant that leverages the inherent temporal dynamics of BSNNs by capturing gradient information across time steps for adaptive threshold adjustment. Theoretical analysis establishes convergence guarantees for both BSO and T-BSO, with formal regret bounds characterizing their convergence rates. Extensive experiments demonstrate that both BSO and T-BSO achieve superior optimization performance compared to existing training methods for BSNNs. The codes are available at \url{https://github.com/hamingsi/BSO}.

Discovering regularities from spatiotemporal systems can benefit various scientific and social planning. Current spatiotemporal learners usually train an independent model from a specific source data that leads to limited transferability among sources, where even correlated tasks requires new design and training. The key towards increasing cross-domain knowledge is to enable collective intelligence and model evolution. In this paper, inspired by neuroscience theories, we theoretically derive the increased information boundary via learning cross-domain collective intelligence and propose a Synaptic EVOlutional spatiotemporal network, SynEVO, where SynEVO breaks the model independence and enables cross-domain knowledge to be shared and aggregated. Specifically, we first re-order the sample groups to imitate the human curriculum learning, and devise two complementary learners, elastic common container and task-independent extractor to allow model growth and task-wise commonality and personality disentanglement. Then an adaptive dynamic coupler with a new difference metric determines whether the new sample group should be incorporated into common container to achieve model evolution under various domains. Experiments show that SynEVO improves the generalization capacity by at most 42\% under cross-domain scenarios and SynEVO provides a paradigm of NeuroAI for knowledge transfer and adaptation.Code available at https://github.com/Rodger-Lau/SynEVO.

We introduce Interactive Bayesian Distributional Robustness (IBDR), a novel Bayesian inference framework that allows modeling the interactions between particles, thereby enhancing ensemble quality through increased particle diversity. IBDR is grounded in a generalized theoretical framework that connects the distributional population loss with the approximate posterior, motivating a practical dual optimization procedure that enforces distributional robustness while fostering particle diversity. We evaluate IBDR's performance against various baseline methods using the VTAB-1K benchmark and the common reasoning language task. The results consistently show that IBDR outperforms these baselines, underscoring its effectiveness in real-world applications.

Multi-objective learning under user-specified preference is common in real-world problems such as multi-lingual speech recognition under fairness. In this work, we frame such a problem as a semivectorial bilevel optimization problem, whose goal is to optimize a pre-defined preference function, subject to the constraint that the model parameters are weakly Pareto optimal. To solve this problem, we convert the multi-objective constraints to a single-objective constraint through a merit function with an easy-to-evaluate gradient, and then, we use a penalty-based reformulation of the bilevel optimization problem. We theoretically establish the properties of the merit function, and the relations of solutions for the penalty reformulation and the constrained formulation. Then we propose algorithms to solve the reformulated single-level problem, and establish its convergence guarantees. We test the method on various synthetic and real-world problems. The results demonstrate the effectiveness of the proposed method in finding preference-guided optimal solutions to the multi-objective problem.

We introduce Hibiki, a decoder-only model for simultaneous speech translation. Hibiki leverages a multistream language model to synchronously process source and target speech, and jointly produces text and audio tokens to perform speech-to-text and speech-to-speech translation. We furthermore address the fundamental challenge of simultaneous interpretation, which unlike its consecutive counterpart --where one waits for the end of the source utterance to start translating-- adapts its flow to accumulate just enough context to produce a correct translation in real-time, chunk by chunk. To do so, we introduce a weakly-supervised method that leverages the perplexity of an off-the-shelf text translation system to identify optimal delays on a per-word basis and create aligned synthetic data. After supervised training, Hibiki performs adaptive, simultaneous speech translation with vanilla temperature sampling. On a French-English simultaneous speech translation task, Hibiki demonstrates state-of-the-art performance in translation quality, speaker fidelity and naturalness. Moreover, the simplicity of its inference process makes it compatible with batched translation and even real-time on-device deployment. We provide examples on huggingface.co/spaces/kyutai/hibiki-samples as well as models and inference code at github.com/kyutai-labs/hibiki.

Eliciting information to reduce uncertainty about a latent entity is a critical task in many application domains, e.g., assessing individual student learning outcomes, diagnosing underlying diseases, or learning user preferences. Though natural language is a powerful medium for this purpose, large language models (LLMs) and existing fine-tuning algorithms lack mechanisms for strategically gathering information to refine their own understanding of the latent entity. To harness the generalization power and world knowledge of LLMs in developing effective information-gathering strategies, we propose an adaptive elicitation framework that actively reduces uncertainty on the latent entity. Since probabilistic modeling of an abstract latent entity is difficult, our framework adopts a predictive view of uncertainty, using a meta-learned language model to simulate future observations and enable scalable uncertainty quantification over complex natural language. Through autoregressive forward simulation, our model quantifies how new questions reduce epistemic uncertainty, enabling the development of sophisticated information-gathering strategies to choose the most informative next queries. In experiments on the 20 questions game, dynamic opinion polling, and adaptive student assessment, our method consistently outperforms baselines in identifying critical unknowns and improving downstream predictions, illustrating the promise of strategic information gathering in natural language settings.

The success of large language models in text processing has inspired their adaptation to speech modeling.However, since speech is continuous and complex, it is often discretized for autoregressive modeling.Speech tokens derived from self-supervised models (known as semantic tokens) typically focus on the linguistic aspects of speech but neglect prosodic information.As a result, models trained on these tokens can generate speech with reduced naturalness.Existing approaches try to fix this by adding pitch features to the semantic tokens.However, pitch alone cannot fully represent the range of paralinguistic attributes, and selecting the right features requires careful hand-engineering.To overcome this, we propose an end-to-end variational approach that automatically learns to encode these continuous speech attributes to enhance the semantic tokens.Our approach eliminates the need for manual extraction and selection of paralinguistic features.Moreover, it produces preferred speech continuations according to human raters.Code, samples and models are available at https://github.com/b04901014/vae-gslm.

Synthetic data offers a promising path to train models while preserving data privacy. Differentially private (DP) finetuning of large language models (LLMs) as data generator is effective, but is impractical when computation resources are limited. Meanwhile, prompt-based methods such as private evolution depend heavily on the manual prompts, and ineffectively use private information in their iterative data selection process. To overcome these limitations, we propose CTCL (Data Synthesis with ConTrollability and CLustering), a novel framework for generating privacy-preserving synthetic data without extensive prompt engineering or billion-scale LLM finetuning. CTCL pretrains a lightweight 140M conditional generator and a clustering-based topic model on large-scale public data. To further adapt to the private domain, the generator is DP finetuned on private data for fine-grained textual information, while the topic model extracts a DP histogram representing distributional information. The DP generator then samples according to the DP histogram to synthesize a desired number of data examples. Evaluation across five diverse domains demonstrates the effectiveness of our framework, particularly in the strong privacy regime. Systematic ablation validates the design of each framework component and highlights the scalability of our approach.

How much can we infer about an emotional voice solely from an expressive face? This intriguing question holds great potential for applications such as virtual character dubbing and aiding individuals with expressive language disorders. Existing face-to-speech methods offer great promise in capturing identity characteristics but struggle to generate diverse vocal styles with emotional expression. In this paper, we explore a new task, termed emotional face-to-speech, aiming to synthesize emotional speech directly from expressive facial cues. To that end, we introduce DEmoFace, a novel generative framework that leverages a discrete diffusion transformer (DiT) with curriculum learning, built upon a multi-level neural audio codec. Specifically, we propose multimodal DiT blocks to dynamically align text and speech while tailoring vocal styles based on facial emotion and identity. To enhance training efficiency and generation quality, we further introduce a coarse-to-fine curriculum learning algorithm for multi-level token processing. In addition, we develop an enhanced predictor-free guidance to handle diverse conditioning scenarios, enabling multi-conditional generation and disentangling complex attributes effectively. Extensive experimental results demonstrate that DEmoFace generates more natural and consistent speech compared to baselines, even surpassing speech-driven methods. Demos of DEmoFace are shown at our project https://demoface.github.io.

Role-playing language agents (RPLAs) have emerged as promising applications of large language models (LLMs). However, simulating established characters presents a challenging task for RPLAs, due to the lack of authentic character datasets and nuanced evaluation methods using such data. In this paper, we present CoSER, a collection of a high-quality dataset, open models, and an evaluation protocol towards effective RPLAs of established characters. The CoSER dataset covers 17,966 characters from 771 renowned books. It provides authentic dialogues with real-world intricacies, as well as diverse data types such as character experiences and internal thoughts. Drawing from acting methodology, we introduce given-circumstance acting for training and evaluating role-playing LLMs, where LLMs sequentially portray multiple characters in book scenes. Using our dataset, we develop CoSER 8B and CoSER 70B, i.e., advanced open role-playing LLMs built on LLaMA-3.1 models. Extensive experiments demonstrate the value of the CoSER dataset for RPLA training, evaluation and retrieval. Moreover, CoSER 70B exhibits state-of-the-art performance surpassing or matching GPT-4o on our evaluation and three existing benchmarks, i.e., achieving 75.80% and 93.47% accuracy on the InCharacter and LifeChoice benchmarks respectively. Our code, dataset and models are available at: https://github.com/Neph0s/CoSER.

Despite growing interest in incorporating feedback to improve language models, most efforts focus only on sequence-level annotations. In this work, we explore the potential of utilizing fine-grained span-level annotations from offline datasets to improve model quality. We develop a simple finetuning algorithm, called Training with Annotations (TWA), to directly train machine translation models on such annotated data. TWA utilizes targeted span-level error information while also flexibly learning what to penalize within a span. Moreover, TWA considers the overall trajectory of a sequence when deciding which non-error spans to utilize as positive signals. Experiments on English-German and Chinese-English machine translation show that TWA outperforms baselines such as supervised finetuning on sequences filtered for quality and Direct Preference Optimization on pairs constructed from the same data.

Sortformer is an encoder-based speaker diarization model designed for supervising speaker tagging in speech-to-text models. Instead of relying solely on permutation invariant loss (PIL), Sortformer introduces Sort Loss to resolve the permutation problem, either independently or in tandem with PIL. In addition, we propose a streamlined multi-speaker speech-to-text architecture that leverages Sortformer for speaker supervision, embedding speaker labels into the encoder using sinusoidal kernel functions. This design addresses the speaker permutation problem through sorted objectives, effectively bridging timestamps and tokens to supervise speaker labels in the output transcriptions. Experiments demonstrate that Sort Loss can boost speaker diarization performance, and incorporating the speaker supervision from Sortformer improves multi-speaker transcription accuracy. We anticipate that the proposed Sortformer and multi-speaker architecture will enable the seamless integration of speaker tagging capabilities into foundational speech-to-text systems and multimodal large language models (LLMs), offering an easily adoptable and user-friendly mechanism to enhance their versatility and performance in speaker-aware tasks. The code and trained models are made publicly available through the NVIDIA NeMo Framework.

We consider the generative modeling of speech over multiple minutes, a requirement for long-form multimedia generation and audio-native voice assistants. However, textless spoken language models struggle to generate plausible speech past tens of seconds, due to high temporal resolution of speech tokens causing loss of coherence, architectural issues with long-sequence training or extrapolation, and memory costs at inference time. From these considerations we derive SpeechSSM, the first speech language model family to learn from and sample long-form spoken audio (e.g., 16 minutes of read or extemporaneous speech) in a single decoding session without text intermediates. SpeechSSMs leverage recent advances in linear-time sequence modeling to greatly surpass current Transformer spoken LMs in coherence and efficiency on multi-minute generations while still matching them at the utterance level.As we found current spoken language evaluations uninformative, especially in this new long-form setting, we also introduce: LibriSpeech-Long, a benchmark for long-form speech evaluation; new embedding-based and LLM-judged metrics; and quality measurements over length and time. Speech samples, the LibriSpeech-Long dataset, and any future code or model releases can be found at https://google.github.io/tacotron/publications/speechssm/.

Protein language models (pLMs) are powerful predictors of protein structure and function, learning through unsupervised training on millions of protein sequences. pLMs are thought to capture common motifs in protein sequences, but the specifics of pLM features are not well understood. Identifying these features would not only shed light on how pLMs work, but potentially uncover novel protein biology––studying the model to study the biology. Motivated by this, we train sparse autoencoders (SAEs) on the residual stream of a pLM, ESM-2. By characterizing SAE features, we determine that pLMs use a combination of generic features and family-specific features to represent a protein. In addition, we demonstrate how known sequence determinants of properties such as thermostability and subcellular localization can be identified by linear probing of SAE features. For predictive features without known functional associations, we hypothesize their role in unknown mechanisms and provide visualization tools to aid their interpretation. Our study gives a better understanding of the limitations of pLMs, and demonstrates how SAE features can be used to help generate hypotheses for biological mechanisms. We release our code, model weights, and feature visualizer.

The accurate interpretation of Electrocardiogram (ECG) signals is pivotal for diagnosing cardiovascular diseases. Integrating ECG signals with accompanying textual reports further holds immense potential to enhance clinical diagnostics by combining physiological data and qualitative insights. However, this integration faces significant challenges due to inherent modality disparities and the scarcity of labeled data for robust cross-modal learning. To address these obstacles, we propose D-BETA, a novel framework that pre-trains ECG and text data using a contrastive masked auto-encoder architecture, uniquely combining generative and boosted discriminative capabilities for robust cross-modal representations. This is accomplished through masked modality modeling, specialized loss functions, and an improved negative sampling strategy tailored for cross-modal alignment. Extensive experiments on five public datasets across diverse downstream tasks demonstrate that D-BETA significantly outperforms existing methods, achieving an average AUC improvement of 15% in linear probing with only one percent of training data and 2% in zero-shot performance without requiring training data over state-of-the-art models. These results highlight the effectiveness of D-BETA, underscoring its potential to advance automated clinical diagnostics through multi-modal representations.

Proteolysis-targeting chimeras (PROTACs) are a groundbreaking technology for targeted protein degradation, but designing effective linkers that connect two molecular fragments to form a drug-candidate PROTAC molecule remains a key challenge. While diffusion models show promise in molecular generation, current diffusion models for PROTAC linker design are typically trained on small molecule datasets, introducing distribution mismatches in the chemical space between small molecules and target PROTACs. Direct fine-tuning on limited PROTAC datasets often results in overfitting and poor generalization. In this work, we propose DAD-PROTAC, a domain-adapted diffusion model for PROTAC linker design, which addresses this distribution mismatch in chemical space through density ratio estimation to bridge the gap between small-molecule and PROTAC domains. By decomposing the target score estimator into a pre-trained score function and a lightweight score correction term, DAD-PROTAC achieves efficient fine-tuning without full retraining. Experimental results demonstrate its superior ability to generate high-quality PROTAC linkers.

Spatial Transcriptomics (ST) is a method that captures gene expression profiles aligned with spatial coordinates. The discrete spatial distribution and the super-high dimensional sequencing results make ST data challenging to be modeled effectively. In this paper, we manage to model ST in a continuous and compact manner by the proposed tool, SUICA, empowered by the great approximation capability of Implicit Neural Representations (INRs) that can enhance both the spatial density and the gene expression. Concretely within the proposed SUICA, we incorporate a graph-augmented Autoencoder to effectively model the context information of the unstructured spots and provide informative embeddings that are structure-aware for spatial mapping. We also tackle the extremely skewed distribution in a regression-by-classification fashion and enforce classification-based loss functions for the optimization of SUICA. By extensive experiments of a wide range of common ST platforms under varying degradations, SUICA outperforms both conventional INR variants and SOTA methods regarding numerical fidelity, statistical correlation, and bio-conservation. The prediction by SUICA also showcases amplified gene signatures that enriches the bio-conservation of the raw data and benefits subsequent analysis.

We present DriveGPT, a scalable behavior model for autonomous driving. We model driving as a sequential decision-making task, and learn a transformer model to predict future agent states as tokens in an autoregressive fashion. We scale up our model parameters and training data by multiple orders of magnitude, enabling us to explore the scaling properties in terms of dataset size, model parameters, and compute. We evaluate DriveGPT across different scales in a planning task, through both quantitative metrics and qualitative examples, including closed-loop driving in complex real-world scenarios. In a separate prediction task, DriveGPT outperforms state-of-the-art baselines and exhibits improved performance by pretraining on a large-scale dataset, further validating the benefits of data scaling.

As autonomous systems become more ubiquitous in daily life, ensuring high performance with guaranteed safety is crucial. However, safety and performance could be competing objectives, which makes their co-optimization difficult. Learning-based methods, such as Constrained Reinforcement Learning (CRL), achieve strong performance but lack formal safety guarantees due to safety being enforced as soft constraints, limiting their use in safety-critical settings. Conversely, formal methods such as Hamilton-Jacobi (HJ) Reachability Analysis and Control Barrier Functions (CBFs) provide rigorous safety assurances but often neglect performance, resulting in overly conservative controllers. To bridge this gap, we formulate the co-optimization of safety and performance as a state-constrained optimal control problem, where performance objectives are encoded via a cost function and safety requirements are imposed as state constraints. We demonstrate that the resultant value function satisfies a Hamilton-Jacobi-Bellman (HJB) equation, which we approximate efficiently using a novel physics-informed machine learning framework. In addition, we introduce a conformal prediction-based verification strategy to quantify the learning errors, recovering a high-confidence safety value function, along with a probabilistic error bound on performance degradation. Through several case studies, we demonstrate the efficacy of the proposed framework in enabling scalable learning of safe and performant controllers for complex, high-dimensional autonomous systems.

In this paper, we present DiffusionVLA, a novel framework that integrates autoregressive reasoning with diffusion policies to address the limitations of existing methods: while autoregressive Vision-Language-Action (VLA) models lack precise and robust action generation, diffusion-based policies inherently lack reasoning capabilities. Central to our approach is autoregressive reasoning — a task decomposition and explanation process enabled by a pre-trained VLM — to guide diffusion-based action policies. To tightly couple reasoning with action generation, we introduce a reasoning injection module that directly embeds self-generated reasoning phrases into the policy learning process. The framework is simple, flexible, and efficient, enabling seamless deployment across diverse robotic platforms.We conduct extensive experiments using multiple real robots to validate the effectiveness of DiVLA. Our tests include a challenging factory sorting task, where DiVLA successfully categorizes objects, including those not seen during training. The reasoning injection module enhances interpretability, enabling explicit failure diagnosis by visualizing the model’s decision process. Additionally, we test DiVLA on a zero-shot bin-picking task, achieving \textbf{63.7\% accuracy on 102 previously unseen objects}. Our method demonstrates robustness to visual changes, such as distractors and new backgrounds, and easily adapts to new embodiments. Furthermore, DiVLA can follow novel instructions and retain conversational ability. Notably, DiVLA is data-efficient and fast at inference; our smallest DiVLA-2B runs 82Hz on a single A6000 GPU. Finally, we scale the model from 2B to 72B parameters, showcasing improved generalization capabilities with increased model size.

Robotic manipulation systems operating in diverse, dynamic environments must exhibit three critical abilities: multitask interaction, generalization to unseen scenarios, and spatial memory. While significant progress has been made in robotic manipulation, existing approaches often fall short in generalization to complex environmental variations and addressing memory-dependent tasks. To bridge this gap, we introduce SAM2Act, a multi-view robotic transformer-based policy that leverages multi-resolution upsampling with visual representations from large-scale foundation model. SAM2Act achieves a state-of-the-art average success rate of 86.8% across 18 tasks in the RLBench benchmark, and demonstrates robust generalization on The Colosseum benchmark, with only a 4.3% performance gap under diverse environmental perturbations. Building on this foundation, we propose SAM2Act+, a memory-based architecture inspired by SAM2, which incorporates a memory bank, an encoder, and an attention mechanism to enhance spatial memory. To address the need for evaluating memory-dependent tasks, we introduce MemoryBench, a novel benchmark designed to assess spatial memory and action recall in robotic manipulation. SAM2Act+ achieves an average success rate of 94.3% on memory-based tasks in MemoryBench, significantly outperforming existing approaches and pushing the boundaries of memory-based robotic systems.Project page: sam2act.github.io.

Although social networks have expanded the range of ideas and information accessible to users, they are also criticized for amplifying the polarization of user opinions. Given the inherent complexity of these phenomena, existing approaches to counteract these effects typically rely on handcrafted algorithms and heuristics. We propose an elegant solution: we act on the network weights that model user interactions on social networks (e.g., ranking of users’ shared content in feeds), to optimize a performance metric (e.g., minimize polarization), while users’ opinions follow the classical Friedkin-Johnsen model. Our formulation gives rise to a challenging, large-scale optimization problem with non-convex constraints, for which we develop a gradient-based algorithm. Our scheme is simple, scalable, and versatile, as it can readily integrate different, potentially non-convex, objectives. We demonstrate its merit by: (i) rapidly solving complex social network intervention problems with 4.8 million variables based on the Reddit, LiveJournal, and DBLP datasets; (ii) outperforming competing approaches in terms of both computation time and disagreement reduction.

Utilizing the complex inter-variable causal relationships within multivariate time-series provides a promising avenue toward more robust and reliable multivariate time-series anomaly detection (MTSAD) but remains an underexplored area of research. This paper proposes Causality-Aware contrastive learning for RObust multivariate Time-Series (CAROTS), a novel MTSAD pipeline that incorporates the notion of causality into contrastive learning. CAROTS employs two data augmentors to obtain causality-preserving and -disturbing samples that serve as a wide range of normal variations and synthetic anomalies, respectively. With causality-preserving and -disturbing samples as positives and negatives, CAROTS performs contrastive learning to train an encoder whose latent space separates normal and abnormal samples based on causality. Moreover, CAROTS introduces a similarity-filtered one-class contrastive loss that encourages the contrastive learning process to gradually incorporate more semantically diverse samples with common causal relationships. Extensive experiments on five real-world and two synthetic datasets validate that the integration of causal relationships endows CAROTS with improved MTSAD capabilities. The code is available at https://github.com/kimanki/CAROTS.

Time series foundation models (TSFMs) promise to be powerful tools for a wide range of applications. However, their internal representations and learned concepts are still not well understood. In this study, we investigate the structure and redundancy of representations across various TSFMs, examining the self-similarity of model layers within and across different model sizes. This analysis reveals block-like redundancy in the representations, which can be utilized for informed pruning to improve inference speed and efficiency. We also explore the concepts learned by these models, such as periodicity and trends. We demonstrate how conceptual priors can be derived from TSFM representations and leveraged to steer its outputs toward concept-informed predictions. Our work bridges representational analysis from language and vision models to TSFMs, offering new methods for building more computationally efficient and transparent TSFMs.

In long-term time series forecasting, different variables often influence the target variable over distinct time intervals, a challenge known as the multi-delay issue. Traditional models typically process all variables or time points uniformly, which limits their ability to capture complex variable relationships and obtain non-trivial time representations. To address this issue, we propose TimePro, an innovative Mamba-based model that constructs variate- and time-aware hyper-states. Unlike conventional approaches that merely transfer plain states across variable or time dimensions, TimePro preserves the fine-grained temporal features of each variate token and adaptively selects the focused time points to tune the plain state. The reconstructed hyper-state can perceive both variable relationships and salient temporal information, which helps the model make accurate forecasting. In experiments, TimePro performs competitively on eight real-world long-term forecasting benchmarks with satisfactory linear complexity. Code is available at https://github.com/xwmaxwma/TimePro.

Time-series Generation (TSG) is a prominent research area with broad applications in simulations, data augmentation, and counterfactual analysis. While existing methods have shown promise in unconditional single-domain TSG, real-world applications demand for cross-domain approaches capable of controlled generation tailored to domain-specific constraints and instance-level requirements. In this paper, we argue that text can provide semantic insights, domain information and instance-specific temporal patterns, to guide and improve TSG. We introduce ``Text-Controlled TSG'', a task focused on generating realistic time series by incorporating textual descriptions.To address data scarcity in this setting, we propose a novel LLM-based Multi-Agent framework that synthesizes diverse, realistic text-to-TS datasets. Furthermore, we introduce Bridge, a hybrid text-controlled TSG framework that integrates semantic prototypes with text description for supporting domain-level guidance. This approach achieves state-of-the-art generation fidelity on 11 of 12 datasets, and improves controllability by up to 12% on MSE and 6% MAE compared to no text input generation, highlighting its potential for generating tailored time-series data.

We revisit the Bayesian Black–Litterman (BL) portfolio model and remove its reliance on subjective investor views. Classical BL requires an investor “view”: a forecast vector $q$ and its uncertainty matrix $\Omega$ that describe how much a chosen portfolio should outperform the market.Our key idea is to treat $(q,\Omega)$ as latent variables and learn them from market data within a single Bayesian network.Consequently, the resulting posterior estimation admits closed-form expression, enabling fast inference and stable portfolio weights.Building on these, we propose two mechanisms to capture how features interact with returns: shared-latent parametrization and feature-influenced views; both recover classical BL and Markowitz portfolios as special cases.Empirically, on 30-year Dow-Jones and 20-year sector-ETF data, we improve Sharpe ratios by 50\% and cut turnover by 55\% relative to Markowitz and the index baselines.This work turns BL into a fully data-driven, view-free, and coherent Bayesian framework for portfolio optimization.

Many production lines require active control mechanisms, such as adaptive routing, worker reallocation, and rescheduling, to maintain optimal performance. However, designing these control systems is challenging for various reasons, and while reinforcement learning (RL) has shown promise in addressing these challenges, a standardized and general framework is still lacking. In this work, we introduce LineFlow, an extensible, open-source Python framework for simulating production lines of arbitrary complexity and training RL agents to control them. To demonstrate the capabilities and to validate the underlying theoretical assumptions of LineFlow, we formulate core subproblems of active line control in ways that facilitate mathematical analysis. For each problem, we provide optimal solutions for comparison. We benchmark state-of-the-art RL algorithms and show that the learned policies approach optimal performance in well-understood scenarios. However, for more complex, industrial-scale production lines, RL still faces significant challenges, highlighting the need for further research in areas such as reward shaping, curriculum learning, and hierarchical control.

Sparse tensor programs are essential in deep learning and graph analytics, driving the need for optimized processing. To meet this demand, specialized hardware accelerators are being developed. Optimizing these programs for accelerators is challenging for two reasons: program performance is highly sensitive to variations in sparse inputs, and early-stage accelerators rely on expensive simulators. Therefore, ML-based cost models used for optimizing such programs on general-purpose hardware are often ineffective for early-stage accelerators, as they require large datasets for proper training. To this end, we introduce COGNATE, a novel framework that leverages inexpensive data samples from general-purpose hardware (e.g., CPUs) to train cost models, followed by few-shot fine-tuning on emerging hardware. COGNATE exploits the homogeneity of input features across hardware platforms while effectively mitigating heterogeneity, enabling cost model training with just 5% of the data samples needed by accelerator-specific models to achieve comparable performance. We conduct extensive experiments to demonstrate that COGNATE outperforms existing techniques, achieving average speedups of 1.47× (up to 5.46×) for SpMM and 1.39× (up to 4.22×) for SDDMM.

We explore the potential of \emph{AI-enhanced combinatorial optimization theory}, taking online bipartite matching (OBM) as a case study.In the theoretical study of OBM, the \emph{hardness} corresponds to a performance \emph{upper bound} of a specific online algorithm or any possible online algorithms.Typically, these upper bounds derive from challenging instances meticulously designed by theoretical computer scientists.Zhang et al. (ICML 2024) recently provide an example demonstrating how reinforcement learning techniques enhance the hardness result of a specific OBM model.Their attempt is inspiring but preliminary.It is unclear whether their methods can be applied to other OBM problems with similar breakthroughs.This paper takes a further step by introducing DiMa, a unified and novel framework that aims at understanding the hardness of OBM problems based on denoising diffusion probabilistic models (DDPMs).DiMa models the process of generating hard instances as denoising steps, and optimizes them by a novel reinforcement learning algorithm, named \emph{shortcut policy gradient} (SPG).We first examine DiMa on the classic OBM problem by reproducing its known hardest input instance in literature.Further, we apply DiMa to two well-known variants of OBM, for which the exact hardness remains an open problem, and we successfully improve their theoretical state-of-the-art upper bounds.

Macro placement is a vital step in digital circuit design that defines the physical location of large collections of components, known as macros, on a 2D chip. Because key performance metrics of the chip are determined by the placement, optimizing it is crucial. Existing learning-based methods typically fall short because of their reliance on reinforcement learning (RL), which is slow and struggles to generalize, requiring online training on each new circuit. Instead, we train a diffusion model capable of placing new circuits zero-shot, using guided sampling in lieu of RL to optimize placement quality. To enable such models to train at scale, we designed a capable yet efficient architecture for the denoising model, and propose a novel algorithm to generate large synthetic datasets for pre-training. To allow zero-shot transfer to real circuits, we empirically study the design decisions of our dataset generation algorithm, and identify several key factors enabling generalization. When trained on our synthetic data, our models generate high-quality placements on unseen, realistic circuits, achieving competitive performance on placement benchmarks compared to state-of-the-art methods.

We develop a novel optimization method for quantization-aware training (QAT). Specifically, we show that convex, piecewise-affine regularization (PAR) can effectively induce neural network weights to cluster towards discrete values. We minimize PAR-regularized loss functions using an aggregate proximal stochastic gradient method (AProx) and prove that it enjoys last-iterate convergence. Our approach provides an interpretation of the straight-through estimator (STE), a widely used heuristic for QAT, as the asymptotic form of PARQ. We conduct experiments to demonstrate that PARQ obtains competitive performance on convolution- and transformer-based vision tasks.

To date, the multi-objective optimization literature has mainly focused on conflicting objectives, studying the Pareto front, or requiring users to balance tradeoffs. Yet, in machine learning practice, there are many scenarios where such conflict does not take place. Recent findings from multi-task learning, reinforcement learning, and LLMs training show that diverse related tasks can enhance performance across objectives simultaneously. Despite this evidence, such phenomenon has not been examined from an optimization perspective. This leads to a lack of generic gradient-based methods that can scale to scenarios with a large number of related objectives. To address this gap, we introduce the Aligned Multi-Objective Optimization framework, propose new algorithms for this setting, and provide theoretical guarantees of its superior performance compared to naive approaches.

In this paper, we investigate the properties of the Sliced Wasserstein Distance (SW) when employed as an objective functional. The SW metric has gained significant interest in the optimal transport and machine learning literature, due to its ability to capture intricate geometric properties of probability distributions while remaining computationally tractable, making it a valuable tool for various applications, including generative modeling and domain adaptation.Our study aims to provide a rigorous analysis of the critical points arising from the optimization of the SW objective. By computing explicit perturbations, we establish that stable critical points of SW cannot concentrate on segments. This stability analysis is crucial for understanding the behaviour of optimization algorithms for models trained using the SW objective. Furthermore, we investigate the properties of the SW objective, shedding light on the existence and convergence behavior of critical points. We illustrate our theoretical results through numerical experiments.

We study tensor completion (TC) through the lens of low-rank tensor decomposition (TD). Many TD algorithms use fast alternating minimization methods to solve highly structured linear regression problems at each step (e.g., for CP, Tucker, and tensor-train decompositions). However, such algebraic structure is often lost in TC regression problems, making direct extensions unclear. This work proposes a novel lifting method for approximately solving TC regression problems using structured TD regression algorithms as blackbox subroutines, enabling sublinear-time methods. We analyze the convergence rate of our approximate Richardson iteration-based algorithm, and our empirical study shows that it can be 100x faster than direct methods for CP completion on real-world tensors.

We study the classical optimization problem $\min_{x \in \mathbb{R}^d} f(x)$ and analyze the gradient descent (GD) method in both nonconvex and convex settings. It is well-known that, under the $L$–smoothness assumption ($\|\| \nabla^2 f(x) \|\| \leq L$), the optimal point minimizing the quadratic upper bound $f(x_k) + \langle \nabla f(x_k), x_{k+1} - x_k \rangle + \frac{L}{2} \|\| x_{k+1} - x_k \|\|^2$ is $x_{k+1} = x_k - \gamma_k \nabla f(x_k)$ with step size $\gamma_k = \frac{1}{L}$. Surprisingly, a similar result can be derived under the $\ell$-generalized smoothness assumption ($\|\| \nabla^2 f(x) \|\| \leq \ell( \|\| \nabla f(x) \|\| )$). In this case, we derive the step size $$\gamma_k = \int_{0}^{1} \frac{d v}{\ell( \|\| \nabla f(x_k) \|\| + \|\| \nabla f(x_k) \|\| v)}.$$ Using this step size rule, we improve upon existing theoretical convergence rates and obtain new results in several previously unexplored setups.

Offline-to-online reinforcement learning (RL) aims to integrate the complementary strengths of offline and online RL by pre-training an agent offline and subsequently fine-tuning it through online interactions. However, recent studies reveal that offline pre-trained agents often underperform during online fine-tuning due to inaccurate value estimation caused by distribution shift, with random initialization proving more effective in certain cases. In this work, we propose a novel method, Online Pre-Training for Offline-to-Online RL (OPT), explicitly designed to address the issue of inaccurate value estimation in offline pre-trained agents. OPT introduces a new learning phase, Online Pre-Training, which allows the training of a new value function tailored specifically for effective online fine-tuning. Implementation of OPT on TD3 and SPOT demonstrates an average 30\% improvement in performance across a wide range of D4RL environments, including MuJoCo, Antmaze, and Adroit.

Parallel data collection has redefined Reinforcement Learning (RL), unlocking unprecedented efficiency and powering breakthroughs in large-scale real-world applications. In this paradigm, $N$ identical agents operate in $N$ replicas of an environment simulator, accelerating data collection by a factor of $N$. A critical question arises: *Does specializing the policies of the parallel agents hold the key to surpass the $N$ factor acceleration?*In this paper, we introduce a novel learning framework that maximizes the entropy of collected data in a parallel setting. Our approach carefully balances the entropy of individual agents with inter-agent diversity, effectively minimizing redundancies. The latter idea is implemented with a centralized policy gradient method, which shows promise when evaluated empirically against systems of identical agents, as well as synergy with batch RL techniques that can exploit data diversity.Finally, we provide an original concentration analysis that shows faster rates for specialized parallel sampling distributions, which supports our methodology and may be of independent interest.

Recently, the expansion of Variance Reduction (VR) to Riemannian stochastic non-convex optimization has attracted increasing interest. Inspired by recursive momentum, we first introduce Stochastic Recursive Variance Reduced Gradient (SRVRG) algorithm and further present Stochastic Recursive Gradient Estimator (SRGE) in Euclidean spaces, which unifies the prevailing variance reduction estimators. We then extend SRGE to Riemannian spaces, resulting in a unified Stochastic rEcursive vaRiance reducEd gradieNt frAmework (SERENA) for Riemannian non-convex optimization. This framework includes the proposed R-SRVRG, R-SVRRM, and R-Hybrid-SGD methods, as well as other existing Riemannian VR methods. Furthermore, we establish a unified theoretical analysis for Riemannian non-convex optimization under retraction and vector transport. The IFO complexity of our proposed R-SRVRG and R-SVRRM to converge to $\varepsilon$-accurate solution is $\mathcal{O}\left(\min \{n^{1/2}{\varepsilon^{-2}}, \varepsilon^{-3}\}\right)$ in the finite-sum setting and ${\mathcal{O}\left( \varepsilon^{-3}\right)}$ for the online case, both of which align with the lower IFO complexity bound. Experimental results indicate that the proposed algorithms surpass other existing Riemannian optimization methods.

To avoid myopic behavior, multi-step lookahead Bayesian optimization (BO) algorithms consider the sequential nature of BO and have demonstrated promising results in recent years. However, owing to the curse of dimensionality, most of these methods make significant approximations or suffer scalability issues. This paper presents a novel reinforcement learning (RL)-based framework for multi-step lookahead BO in high-dimensional black-box optimization problems. The proposed method enhances the scalability and decision-making quality of multi-step lookahead BO by efficiently solving the sequential dynamic program of the BO process in a near-optimal manner using RL. We first introduce an Attention-DeepSets encoder to represent the state of knowledge to the RL agent and subsequently propose a multi-task, fine-tuning procedure based on end-to-end (encoder-RL) on-policy learning. We evaluate the proposed method, EARL-BO (Encoder Augmented RL for BO), on synthetic benchmark functions and hyperparameter tuning problems, finding significantly improved performance compared to existing multi-step lookahead and high-dimensional BO methods.

Recently, zeroth-order (ZO) optimization plays an essential role in scenarios where gradient information is inaccessible or unaffordable, such as black-box systems and resource-constrained environments. While existing adaptive methods such as ZO-AdaMM have shown promise, they are fundamentally limited by their underutilization of moment information during optimization, usually resulting in underperforming convergence. To overcome these limitations, this paper introduces Refined Adaptive Zeroth-Order Optimization (R-AdaZO). Specifically, we first show the untapped variance reduction effect of first moment estimate on ZO gradient estimation, which improves the accuracy and stability of ZO updates. We then refine the second moment estimate based on these variance-reduced gradient estimates to better capture the geometry of the optimization landscape, enabling a more effective scaling of ZO updates. We present rigorous theoretical analysis to show (a) the first analysis to the variance reduction of first moment estimate in ZO optimization, (b) the improved second moment estimates with a more accurate approximation of its variance-free ideal, (c) the first variance-aware convergence framework for adaptive ZO methods, which may be of independent interest, and (d) the faster convergence of R-AdaZO than existing baselines like ZO-AdaMM. Our extensive experiments, including synthetic problems, black-box adversarial attack, and memory-efficient fine-tuning of large language models (LLMs), further verify the superior convergence of R-AdaZO, indicating that R-AdaZO offers an improved solution for real-world ZO optimization challenges.

We perform Bayesian optimization using a Gaussian process perspective on Bayesian Additive Regression Trees (BART). Our BART Kernel (BARK) uses tree agreement to define a posterior over piecewise-constant functions, and we explore the space of tree kernels using a Markov chain Monte Carlo approach. Where BART only samples functions, the resulting BARK model obtains samples of Gaussian processes defining distributions over functions, which allow us to build acquisition functions for Bayesian optimization. Our tree-based approach enables global optimization over the surrogate, even for mixed-feature spaces. Moreover, where many previous tree-based kernels provide uncertainty quantification over function values, our sampling scheme captures uncertainty over the tree structure itself. Our experiments show the strong performance of BARK on both synthetic and applied benchmarks, due to the combination of our fully Bayesian surrogate and the optimization procedure.

We analyze the convergence rates of two popular variants of coordinate descent (CD): random CD (RCD), in which the coordinates are sampled uniformly at random, and random-permutation CD (RPCD), in which random permutations are used to select the update indices. Despite abundant empirical evidence that RPCD outperforms RCD in various tasks, the theoretical gap between the two algorithms’ performance has remained elusive. Even for the benign case of positive-definite quadratic functions with permutation-invariant Hessians, previous efforts have failed to demonstrate a provable performance gap between RCD and RPCD. To this end, we present novel results showing that, for a class of quadratics with permutation-invariant structures, the contraction rate upper bound for RPCD is always strictly smaller than the contraction rate lower bound for RCD for every individual problem instance. Furthermore, we conjecture that this function class contains the worst-case examples of RPCD among all positive-definite quadratics. Combined with our RCD lower bound, this conjecture extends our results to the general class of positive-definite quadratic functions.

Adaptive moment estimation (Adam) is a cornerstone optimization algorithm in deep learning, widely recognized for its flexibility with adaptive learning rates and efficiency in handling large-scale data. However, despite its practical success, the theoretical understanding of Adam's convergence has been constrained by stringent assumptions, such as almost surely bounded stochastic gradients or uniformly bounded gradients, which are more restrictive than those typically required for analyzing stochastic gradient descent (SGD).In this paper, we introduce a novel and comprehensive framework for analyzing the convergence properties of Adam. This framework offers a versatile approach to establishing Adam's convergence. Specifically, we prove that Adam achieves asymptotic (last iterate sense) convergence in both the almost sure sense and the (L_1) sense under the relaxed assumptions typically used for SGD, namely (L)-smoothness and the ABC inequality. Meanwhile, under the same assumptions, we show that Adam attains non-asymptotic sample complexity bounds similar to those of SGD.

In this paper, we examine the time it takes for stochastic gradient descent (SGD) to reach the global minimum of a general, non-convex loss function. We approach this question through the lens of large deviations theory and randomly perturbed dynamical systems, and we provide a tight characterization of the associated hitting times of SGD with matching upper and lower bounds. Our analysis reveals that the global convergence time of SGD is dominated by the most "costly" set of obstacles that the algorithm may need to overcome in order to reach a global minimizer, coupling in this way the geometry of the underlying loss landscape with the statistics of the noise entering the process. Finally, motivated by applications to the training of deep neural networks, we provide a series of refinements and extensions of our analysis to, among others, loss functions with no spurious local minima or ones with bounded depths.

We propose smoothed primal-dual algorithms for solving stochastic nonconvex optimization problems with linear \emph{inequality} constraints. Our algorithms are single-loop and only require a single (or two) samples of stochastic gradients at each iteration. A defining feature of our algorithm is that it is based on an inexact gradient descent framework for the Moreau envelope, where the gradient of the Moreau envelope is estimated using one step of a stochastic primal-dual (linearized) augmented Lagrangian algorithm. To handle inequality constraints and stochasticity, we combine the recently established global error bounds in constrained optimization with a Moreau envelope-based analysis of stochastic proximal algorithms. We establish the optimal (in their respective cases) $O(\varepsilon^{-4})$ and $O(\varepsilon^{-3})$ sample complexity guarantees for our algorithms and provide extensions to stochastic linear constraints. Unlike existing methods, iterations of our algorithms are free of subproblems, large batch sizes or increasing penalty parameters in their iterations and they use dual variable updates to ensure feasibility.

In this paper, we focus on a matrix factorization-based approach for robust recovery of low-rank asymmetric matrices from corrupted measurements. We propose an Overparameterized Preconditioned Subgradient Algorithm (OPSA) and provide, for the first time in the literature, linear convergence rates independent of the rank of the sought asymmetric matrix in the presence of gross corruptions. Our work goes beyond existing results in preconditioned-type approaches addressing their current limitation, i.e., the lack of convergence guarantees in the case of asymmetric matrices of unknown rank. By applying our approach to (robust) matrix sensing, we highlight its merits when the measurement operator satisfies a mixed-norm restricted isometry property. Lastly, we present extensive numerical experiments that validate our theoretical results and demonstrate the effectiveness of our approach for different levels of overparameterization and corruption from outliers.

Averaging checkpoints along the training trajectory is a simple yet powerful approach to improve the generalization performance of Machine Learning models and reduce training time. Motivated by these potential gains, and in an effort to fairly and thoroughly benchmark this technique, we present an extensive evaluation of averaging techniques in modern Deep Learning, which we perform using AlgoPerf, a large-scale benchmark for optimization algorithms. We investigate whether weight averaging can reduce training time, improve generalization, and replace learning rate decay, as suggested by recent literature. Our evaluation across seven architectures and datasets reveals that averaging significantly accelerates training and yields considerable efficiency gains across all considered workloads, at the price of a minimal implementation and memory cost, while mildly improving generalization. Finally, we explore the relationship between averaging and learning rate annealing and show that combining the two achieves optimal performance.

For federated learning (FL) algorithms such as FedSAM, their generalization capability is crucial for real-word applications. In this paper, we revisit the generalization problem in FL and investigate the impact of data heterogeneity on FL generalization. We find that FedSAM usually performs worse than FedAvg in the case of highly heterogeneous data, and thus propose a novel and effective federated learning algorithm with Stochastic Weight Averaging (called \texttt{FedSWA}), which aims to find flatter minima in the setting of highly heterogeneous data. Moreover, we introduce a new momentum-based stochastic controlled weight averaging FL algorithm (\texttt{FedMoSWA}), which is designed to better align local and global models. Theoretically, we provide both convergence analysis and generalization bounds for \texttt{FedSWA} and \texttt{FedMoSWA}. We also prove that the optimization and generalization errors of \texttt{FedMoSWA} are smaller than those of their counterparts, including FedSAM and its variants. Empirically, experimental results on CIFAR10/100 and Tiny ImageNet demonstrate the superiority of the proposed algorithms compared to their counterparts.

Expert parallelism has emerged as a key strategy for distributing the computational workload of sparsely-gated mixture-of-experts (MoE) models across multiple devices, enabling the processing of increasingly large-scale models. However, the All-to-All communication inherent to expert parallelism poses a significant bottleneck, limiting the efficiency of MoE models. Although existing optimization methods partially mitigate this issue, they remain constrained by the sequential dependency between communication and computation operations. To address this challenge, we propose ScMoE, a novel shortcut-connected MoE architecture integrated with an overlapping parallelization strategy. ScMoE decouples communication from its conventional sequential ordering, enabling up to 100\% overlap with computation.Compared to the prevalent top-2 MoE baseline, ScMoE achieves speedups of $1.49\times$ in training and $1.82\times$ in inference.Moreover, our experiments and analyses indicate that ScMoE not only achieves comparable but in some instances surpasses the model quality of existing approaches.

Pipeline Parallelism (PP) enables large neural network training on small, interconnected devices by splitting the model into multiple stages. To maximize pipeline utilization, asynchronous optimization is appealing as it offers 100% pipeline utilization by construction. However, it is inherently challenging as the weights and gradients are no longer synchronized, leading to stale (or delayed) gradients. To alleviate this, we introduce a variant of Nesterov Accelerated Gradient (NAG) for asynchronous optimization in PP. Specifically, we modify the look-ahead step in NAG to effectively address the staleness in gradients. We theoretically prove that our approach converges at a sublinear rate in the presence of fixed delay in gradients. Our experiments on large-scale language modelling tasks using decoder-only architectures with up to 1B parameters, demonstrate that our approach significantly outperforms existing asynchronous methods, even surpassing the synchronous baseline.

With the rapid growth of data in modern applications, parallel combinatorial algorithms for maximizing non-monotone submodular functions have gained significant attention. In the parallel computation setting, the state-of-the-art approximation ratio of $1/e$ is achieved by a continuous algorithm (Ene & Nguyen, 2020) with adaptivity $\mathcal O (log(n))$. In this work, we focus on size constraints and present the first combinatorial algorithm matching this bound – a randomized parallel approach achieving $1/e − \epsilon$ approximation ratio. This result bridgesthe gap between continuous and combinatorial approaches for this problem. As a byproduct, we also develop a simpler $(1/4 − \epsilon)$-approximation algorithm with high probability $(\ge 1 − 1/n)$. Both algorithms achieve $\mathcal O (log(n) log(k))$ adaptivity and $\mathcal O (n log(n) log(k)) query complexity. Empirical results show our algorithms achieve competitive objective values, with the $(1/4 − \epsilon)$-approximation algorithm particularly efficient in queries.

We consider a framework for clustering edge-colored hypergraphs, where the goal is to cluster (equivalently, to color) objects based on the primary type of multiway interactions they participate in. One well-studied objective is to color nodes to minimize the number of unsatisfied hyperedges---those containing one or more nodes whose color does not match the hyperedge color. We motivate and present advances for several directions that extend beyond this minimization problem. We first provide new algorithms for maximizing satisfied edges, which is the same at optimality but is much more challenging to approximate, with all prior work restricted to graphs. We develop the first approximation algorithm for hypergraphs, and then refine it to improve the best-known approximation factor for graphs. We then introduce new objective functions that incorporate notions of balance and fairness, and provide new hardness results, approximations, and fixed-parameter tractability results.

Global minimum cut is a fundamental combinatorial optimization problem with wide-ranging applications. Often in practice, these problems are solved repeatedly on families of similar or related instances. However, the de facto algorithmic approach is to solve each instance of the problem from scratch discarding information from prior instances. In this paper, we consider how predictions informed by prior instances can be used to warm-start practical minimum cut algorithms. The paper considers the widely used Karger's algorithm and its counterpart, the Karger-Stein algorithm. Given good predictions, we show these algorithms become near-linear time and have robust performance to erroneous predictions. Both of these algorithms are randomized edge-contraction algorithms. Our natural idea is to probabilistically prioritize the contraction of edges that are unlikely to be in the minimum cut.

Volume parameterizations abound in recent literature, encompassing methods from classic voxel grids to implicit neural representations. While implicit representations offer impressive capacity and improved memory efficiency compared to voxel grids, they traditionally require training through nonconvex optimization, which can be slow and sensitive to initialization and hyperparameters. We introduce GA-Planes, a novel family of implicit neural volume representations inspired by Geometric Algebra that can be trained using convex optimization, addressing the limitations of nonconvex methods. GA-Planes models generalize many existing representations including any combination of features stored in tensor basis elements followed by a neural feature decoder, and can be adapted to convex or nonconvex training as needed for various inverse problems. In the 2D setting, we prove GA-Planes models are equivalent to a low-rank plus low-resolution matrix factorization that outperforms the classic low-rank plus sparse decomposition for fitting a natural image. In 3D, GA-Planes models exhibit competitive expressiveness, model size, and optimizability across tasks such as radiance field reconstruction, 3D segmentation, and video segmentation.

The entropic-regularized optimal transport (OT) has gained massive attention in machine learning due to its ability to provide scalable solutions for OT-based tasks. However, most of the existing algorithms, including the Sinkhorn algorithm and its extensions, suffer from relatively slow convergence in many cases. More recently, some second-order methods have been proposed based on the idea of Hessian sparsification. Despite their promising results, they have two major issues: first, there is limited theoretical understanding on the effect of sparsification; second, in cases where the transport plan is dense, Hessian sparsification does not perform well. In this paper, we propose a new quasi-Newton method to address these problems. First, we develop new theoretical analyses to understand the benefits of Hessian sparsification, which lays the foundation for highly flexible sparsification schemes. Then we introduce an additional low-rank term in the approximate Hessian to better handle the dense case. Finally, the convergence properties of the proposed algorithm are rigorously analyzed, and various numerical experiments are conducted to demonstrate its improved performance in solving large-scale OT problems.

This paper proposes a novel analysis for the Scaffold algorithm, a popular method for dealing with data heterogeneity in federated learning. While its convergence in deterministic settings—where local control variates mitigate client drift—is well established, the impact of stochastic gradient updates on its performance is less understood. To address this problem, we first show that its global parameters and control variates define a Markov chain that converges to a stationary distribution in the Wasserstein distance. Leveraging this result, we prove that Scaffold achieves linear speed-up in the number of clients up to higher-order terms in the step size. Nevertheless, our analysis reveals that Scaffold retains a higher-order bias, similar to FedAvg, that does not decrease as the number of clients increases. This highlights opportunities for developing improved stochastic federated learning algorithms.

Simplicity is a powerful inductive bias. In reinforcement learning, regularization is used for simpler policies, data augmentation for simpler representations, and sparse reward functions for simpler objectives, all that, with the underlying motivation to increase generalizability and robustness by focusing on the essentials. Supplementary to these techniques, we investigate how to promote simple behavior throughout the episode. To that end, we introduce a modification of the reinforcement learning problem that additionally maximizes the total correlation within the induced trajectories. We propose a practical algorithm that optimizes all models, including policy and state representation, based on a lower-bound approximation. In simulated robot environments, our method naturally generates policies that induce periodic and compressible trajectories, and that exhibit superior robustness to noise and changes in dynamics compared to baseline methods, while also improving performance in the original tasks.

Reinforcement learning with offline data suffers from Q-value extrapolation errors. To address this issue, we first demonstrate that linear extrapolation of the Q-function beyond the data range is particularly problematic. To mitigate this, we propose guiding the gradual decrease of Q-values outside the data range, which is achieved through reward scaling with layer normalization (RS-LN) and a penalization mechanism for infeasible actions (PA). By combining RS-LN and PA, we develop a new algorithm called PARS. We evaluate PARS across a range of tasks, demonstrating superior performance compared to state-of-the-art algorithms in both offline training and online fine-tuning on the D4RL benchmark, with notable success in the challenging AntMaze Ultra task.

To learn from data collected in diverse dynamics, Imitation from Observation (IfO) methods leverage expert state trajectories based on thepremise that recovering expert state distributions in other dynamics facilitates policy learning in the current one. However, Imitation Learning inherently imposes a performance upper bound of learned policies. Additionally, as the environment dynamics change, certain expert states may become inaccessible, rendering their distributions less valuable for imitation. To address this, we propose a novel framework that integrates reward maximization with IfO, employing F-distance regularized policy optimization. This framework enforces constraints on globally accessible states—those with nonzero visitation frequency across all considered dynamics—mitigating the challenge posed by inaccessible states. By instantiating F-distance in different ways, we derive two theoretical analysis and develop a practical algorithm called Accessible State Oriented Policy Regularization (ASOR). ASOR serves as a general-purpose module that can be incorporated into various RL approaches, including offline RL and off-policy RL. Extensive experiments across multiple benchmarks demonstrate ASOR’s effectiveness in enhancing state-of-the-art cross-domain policy transfer algorithms, significantly improving their performance.

Representation learning plays a crucial role in reinforcement learning, especially in complex environments with high-dimensional and unstructured states. Effective representations can enhance the efficiency of learning algorithms by improving sample efficiency and generalization across tasks. This paper considers the Laplacian-based framework for representation learning, where the eigenvectors of the Laplacian matrix of the underlying transition graph are leveraged to encode meaningful features from raw sensory observations of the states. Despite the promising algorithmic advances in this framework, it remains an open question whether the Laplacian-based representations can be learned online and with theoretical guarantees along with policy learning. We address this by formulating an online optimization approach using the Asymmetric Graph Drawing Objective (AGDO) and analyzing its convergence via online projected gradient descent under mild assumptions. Our extensive simulation studies empirically validate the convergence guarantees to the true Laplacian representation. Furthermore, we provide insights into the compatibility of different reinforcement learning algorithms with online representation learning.

This paper studies meta-reinforcement learning with adaptation from human feedback. It aims to pre-train a meta-model that can achieve few-shot adaptation for new tasks from human preference queries without relying on reward signals. To solve the problem, we propose the framework adaptation via Preference-Order-preserving EMbedding (POEM). In the meta-training, the framework learns a task encoder, which maps tasks to a preference-order-preserving task embedding space, and a decoder, which maps the embeddings to the task-specific policies. In the adaptation from human feedback, the task encoder facilitates efficient task embedding inference for new tasks from the preference queries and then obtains the task-specific policy. We provide a theoretical guarantee for the convergence of the adaptation process to the task-specific optimal policy and experimentally demonstrate its state-of-the-art performance with substantial improvement over baseline methods.

Interactive Imitation Learning (IIL) allows agents to acquire desired behaviors through human interventions, but current methods impose high cognitive demands on human supervisors. We propose the Adaptive Intervention Mechanism (AIM), a novel robot-gated IIL algorithm that learns an adaptive criterion for requesting human demonstrations. AIM utilizes a proxy Q-function to mimic the human intervention rule and adjusts intervention requests based on the alignment between agent and human actions. By assigning high Q-values when the agent deviates from the expert and decreasing these values as the agent becomes proficient, the proxy Q-function enables the agent to assess the real-time alignment with the expert and request assistance when needed. Our expert-in-the-loop experiments reveal that AIM significantly reduces expert monitoring efforts in both continuous and discrete control tasks. Compared to the uncertainty-based baseline Thrifty-DAgger, our method achieves a 40% improvement in terms of human take-over cost and learning efficiency.Furthermore, AIM effectively identifies safety-critical states for expert assistance, thereby collecting higher-quality expert demonstrations and reducing overall expert data and environment interactions needed. Code and demo video are available at https://github.com/metadriverse/AIM.

Reinforcement learning from human feedback (RLHF), which aligns a diffusion model with input prompt, has become a crucial step in building reliable generative AI models. Most works in this area uses a discrete-time formulation, which is prone to induced errors, and often not applicable to models with higher-order/black-box solvers. The objective of this study is to develop a disciplined approach to fine-tuning diffusion models using continuous-time RL, formulated as a stochastic control problem with a reward function that aligns the end result (terminal state) with input prompt. The key idea is to treat score matching as controls or actions, and thereby connecting to policy optimization and regularization in continuous-time RL. To carry out this idea, we lay out a new policy optimization framework for continuous-time RL, and illustrate its potential in enhancing the value networks design space via leveraging the structural property of diffusion models. We validate the advantages of our method by experiments in downstream tasks of fine-tuning large-scale Text2Image models, Stable Diffusion v1.5.

We propose a gradient-free deep reinforcement learning algorithm to solve high-dimensional, finite-horizon stochastic control problems. Although the recently developed deep reinforcement learning framework has achieved great success in solving these problems, direct estimation of policy gradients from Monte Carlo sampling often suffers from high variance. To address this, we introduce the Momentum Consensus-Based Optimization (M-CBO) and Adaptive Momentum Consensus-Based Optimization (Adam-CBO) frameworks. These methods optimize policies using Monte Carlo estimates of the value function, rather than its gradients. Adjustable Gaussian noise supports efficient exploration, helping the algorithm converge to optimal policies in complex, nonconvex environments. Numerical results confirm the accuracy and scalability of our approach across various problem dimensions and show the potential for extension to mean-field control problems. Theoretically, we prove that M-CBO can converge to the optimal policy under some assumptions.

Reinforcement Learning (RL) optimizes Traffic Signal Control (TSC) to reduce congestion and emissions, but real-world TSC systems face challenges like adversarial attacks and missing data, leading to incorrect signal decisions and increased congestion. Existing methods, limited to offline data predictions, address only one issue and fail to meet TSC's dynamic, real-time needs. We propose RobustLight, a novel framework with an enhanced, plug-and-play diffusion model to improve TSC robustness against noise, missing data, and complex patterns by restoring attacked data. RobustLight integrates two algorithms to recover original data states without altering existing TSC platforms. Using a dynamic state infilling algorithm, it trains the diffusion model online. Experiments on real-world datasets show RobustLight improves recovery performance by up to 50.43\% compared to baseline scenarios. It effectively counters diverse adversarial attacks and missing data. The relevant datasets and code are available at Github.

Large language models (LLMs) provide excellent text-generation capabilities, but standard prompting and generation methods generally do not lead to intentional or goal-directed agents and might necessitate considerable prompt tuning. Even the best current LLMs rarely ask clarifying questions, engage in explicit information gathering, or take actions that lead to better decisions after multiple turns. Reinforcement learning has the potential to leverage the powerful modeling capabilities of LLMs, as well as their internal representation of textual interactions, to create capable goal-directed language agents. This can enable intentional and temporally extended interactions, such as with humans, the emergence of complex skills such as persuasion, and long-horizon strategic behavior, such as in the context of games. Enabling this requires the community to develop reliable reinforcement learning algorithms for training LLMs. Developing such algorithms requires tasks that can gauge progress on algorithm design, provide accessible and reproducible evaluations for multi-turn interactions, and cover a range of task properties and challenges in improving reinforcement learning algorithms. Our paper introduces the LMRL-Gym benchmark for evaluating multi-turn RL for LLMs, together with an open-source research framework for getting started on multi-turn RL with offline value-based and online policy-based RL methods. Our benchmark consists of 3 Interactive Dialogue tasks and 5 RL Capability tests for a total of 8 tasks, which require multiple rounds of language interaction and cover a range of tasks in open-ended dialogue and text games.

Having explored an environment, intelligent agents should be able to transfer their knowledge to most downstream tasks within that environment without additional interactions. Referred to as "zero-shot learning", this ability remains elusive for general-purpose reinforcement learning algorithms. While recent works have attempted to produce zero-shot RL agents, they make assumptions about the nature of the tasks or the structure of the MDP. We present Proto Successor Measure: the basis set for all possible behaviors of a Reinforcement Learning Agent in a dynamical system. We prove that any possible behavior (represented using visitation distributions) can be represented using an affine combination of these policy-independent basis functions. Given a reward function at test time, we simply need to find the right set of linear weights to combine these bases corresponding to the optimal policy. We derive a practical algorithm to learn these basis functions using reward-free interaction data from the environment and show that our approach can produce the near-optimal policy at test time for any given reward function without additional environmental interactions. Project page: agarwalsiddhant10.github.io/projects/psm.html.

Preference-based reinforcement learning (PbRL) bypasses explicit reward engineering by inferring reward functions from human preference comparisons, enabling better alignment with human intentions. However, humans often struggle to label a clear preference between similar segments, reducing label efficiency and limiting PbRL’s real-world applicability. To address this, we propose an offline PbRL method: Contrastive LeArning for ResolvIng Ambiguous Feedback (CLARIFY), which learns a trajectory embedding space that incorporates preference information, ensuring clearly distinguished segments are spaced apart, thus facilitating the selection of more unambiguous queries. Extensive experiments demonstrate that CLARIFY outperforms baselines in both non-ideal teachers and real human feedback settings. Our approach not only selects more distinguished queries but also learns meaningful trajectory embeddings.

In recent years, there has been a trend in the field of Reinforcement Learning (RL) towards large action models trained offline on large-scale datasets via sequence modeling. Existing models are primarily based on the Transformer architecture, which results in powerful agents. However, due to slow inference times, Transformer-based approaches are impractical for real-time applications, such as robotics. Recently, modern recurrent architectures, such as xLSTM and Mamba, have been proposed that exhibit parallelization benefits during training similar to the Transformer architecture while offering fast inference. In this work, we study the aptitude of these modern recurrent architectures for large action models. Consequently, we propose a Large Recurrent Action Model (LRAM) with an xLSTM at its core that comes with linear-time inference complexity and natural sequence length extrapolation abilities. Experiments on 432 tasks from 6 domains show that LRAM compares favorably to Transformers in terms of performance and speed.

We present flow Q-learning (FQL), a simple and performant offline reinforcement learning (RL) method that leverages an expressive flow-matching policy to model arbitrarily complex action distributions in data. Training a flow policy with RL is a tricky problem, due to the iterative nature of the action generation process. We address this challenge by training an expressive one-step policy with RL, rather than directly guiding an iterative flow policy to maximize values. This way, we can completely avoid unstable recursive backpropagation, eliminate costly iterative action generation at test time, yet still mostly maintain expressivity. We experimentally show that FQL leads to strong performance across 73 challenging state- and pixel-based OGBench and D4RL tasks in offline RL and offline-to-online RL.

Despite recent advancements in offline multi-task reinforcement learning (MTRL) have harnessed the powerful capabilities of the Transformer architecture, most approaches focus on a limited number of tasks, with scaling to extremely massive tasks remaining a formidable challenge. In this paper, we first revisit the key impact of task numbers on current MTRL method, and further reveal that naively expanding the parameters proves insufficient to counteract the performance degradation as the number of tasks escalates. Building upon these insights, we propose M3DT, a novel mixture-of-experts (MoE) framework that tackles task scalability by further unlocking the model’s parameter scalability. Specifically, we enhance both the architecture and the optimization of the agent, where we strengthen the Decision Transformer (DT) backbone with MoE to reduce task load on parameter subsets, and introduce a three-stage training mechanism to facilitate efficient training with optimal performance. Experimental results show that, by increasing the number of experts, M3DT not only consistently enhances its performance as model expansion on the fixed task numbers, but also exhibits remarkable task scalability, successfully extending to 160 tasks with superior performance.

Hierarchical reinforcement learning (HRL) learns to make decisions on multiple levels of temporal abstraction. A key challenge in HRL is that the low-level policy changes over time, making it difficult for the high-level policy to generate effective subgoals. To address this issue, the high-level policy must capture a complex subgoal distribution while also accounting for uncertainty in its estimates. We propose an approach that trains a conditional diffusion model regularized by a Gaussian Process (GP) prior to generate a complex variety of subgoals while leveraging principled GP uncertainty quantification. Building on this framework, we develop a strategy that selects subgoals from both the diffusion policy and GP's predictive mean. Our approach outperforms prior HRL methods in both sample efficiency and performance on challenging continuous control benchmarks.

Unsupervised skill discovery aims to learn diverse and distinguishable behaviors in open-ended reinforcement learning.For the existing methods, they focus on improving the diversity via pure exploration, mutual information optimization and learning temporal representation. Despite they perform well on exploration, they remain limited in terms of efficiency, especially for the high-dimensional situations.In this work, we frame the skill discovery as a min-max game of skill generation and policy learning, proposing a regret-aware method on top of temporal representation learning that expands the discovered skill space along the direction of upgradable policy strength.The key insight behind the proposed method is that the skill discovery is adversarial to the policy learning, i.e., skills with weak strength should be further explored while less exploration for the skills with converged strength.As an implementation, we score the degree of strength convergence with regret, and guide the skill discovery with a learnable skill generator. To avoid degeneration, the skill generation comes from an upgradable population of skill generators.We conduct experiments on environments with varying complexities and dimension sizes.Empirical results show that our method outperforms baselines on both efficiency and diversity.Moreover, our method achieves 15\% zero-shot improvement on high-dimensional environments, compared to existing methods.

Maximum entropy reinforcement learning (MaxEnt-RL) has become the standard approach to RL due to its beneficial exploration properties. Traditionally, policies are parameterized using Gaussian distributions, which significantly limits their representational capacity. Diffusion-based policies offer a more expressive alternative, yet integrating them into MaxEnt-RL poses challenges—primarily due to the intractability of computing their marginal entropy. To overcome this, we propose Diffusion-Based Maximum Entropy RL (DIME). DIME leverages recent advances in approximate inference with diffusion models to derive a lower bound on the maximum entropy objective. Additionally, we propose a policy iteration scheme that provably converges to the optimal diffusion policy. Our method enables the use of expressive diffusion-based policies while retaining the principled exploration benefits of MaxEnt-RL, significantly outperforming other diffusion-based methods on challenging high-dimensional control benchmarks. It is also competitive with state-of-the-art non-diffusion based RL methods while requiring fewer algorithmic design choices and smaller update-to-data ratios, reducing computational complexity.

Learning human objectives from preference feedback has significantly advanced reinforcement learning (RL) in domains where objectives are hard to formalize. However, traditional methods based on pairwise trajectory comparisons face notable challenges, including the difficulty in comparing trajectories with subtle differences and the limitation of conveying only ordinal information, limiting direct inference of preference strength. In this paper, we introduce a novel distinguishability query, enabling humans to express preference strength by comparing two pairs of trajectories. Labelers first indicate which of two pairs is easier to distinguish, then provide preference feedback only on the easier pair. Our proposed query type directly captures preference strength and is expected to reduce the cognitive load on the labeler. We further connect this query to cardinal utility and difference relations and develop an efficient query selection scheme to achieve a better trade-off between query informativeness and easiness. Experimental results demonstrate the potential of our method for faster, data-efficient learning and improved user-friendliness in RLHF benchmarks, particularly in classical control settings where preference strength is critical for expected utility maximization.

Off-policy deep reinforcement learning (RL) agents typically leverage replay buffers for reusing past experiences during learning. This can help sample efficiency when the collected data is informative and aligned with the learning objectives; when that is not the case, it has the effect of ``polluting'' the replay buffer with data that can exacerbate optimization challenges in addition to wasting environment interactions due to redundant sampling. We argue that sampling these uninformative and wasteful transitions can be avoided by addressing the **sunk cost fallacy** which, in the context of deep RL, is the tendency towards continuing an episode until termination. To address this, we propose the *learn to stop* (**LEAST**) mechanism which uses statistics based on $Q$-values and gradient to guide early episode termination which helps agents recognize when to terminate unproductive episodes early. We demonstrate that our method improves learning efficiency on a variety of RL algorithms, evaluated on both the MuJoCo and DeepMind Control Suite benchmarks.

Controllability has become a critical issue in trustworthy machine learning, as a controllable learner allows for dynamic model adaptation to task requirements during testing. However, existing research lacks a comprehensive understanding of how to effectively measure and analyze the generalization performance of controllable learning methods. In an attempt to move towards this goal from a generalization perspective, we first establish a unified framework for controllable learning. Then, we develop a novel vector-contraction inequality and derive a tight generalization bound for general controllable learning classes, which is independent of the number of task targets except for logarithmic factors and represents the current best-in-class theoretical result. Furthermore, we derive generalization bounds for two typical controllable learning methods: embedding-based and hypernetwork-based methods. We also upper bound the Rademacher complexities of commonly used control and prediction functions, which serve as modular theoretical components for deriving generalization bounds for specific controllable learning methods in practical applications such as recommender systems. Our theoretical results without strong assumptions provide general theoretical guarantees for controllable learning methods and offer new insights into understanding controllability in machine learning.

Despite the growing popularity of graph attention mechanisms, their theoretical understanding remains limited. This paper aims to explore the conditions under which these mechanisms are effective in node classification tasks through the lens of Contextual Stochastic Block Models (CSBMs). Our theoretical analysis reveals that incorporating graph attention mechanisms is *not universally beneficial*. Specifically, by appropriately defining *structure noise* and *feature noise* in graphs, we show that graph attention mechanisms can enhance classification performance when structure noise exceeds feature noise. Conversely, when feature noise predominates, simpler graph convolution operations are more effective. Furthermore, we examine the over-smoothing phenomenon and show that, in the high signal-to-noise ratio (SNR) regime, graph convolutional networks suffer from over-smoothing, whereas graph attention mechanisms can effectively resolve this issue. Building on these insights, we propose a novel multi-layer Graph Attention Network (GAT) architecture that significantly outperforms single-layer GATs in achieving *perfect node classification* in CSBMs, relaxing the SNR requirement from $\omega(\sqrt{\log n})$ to $\omega(\sqrt{\log n} / \sqrt[3]{n})$. To our knowledge, this is the first study to delineate the conditions for perfect node classification using multi-layer GATs. Our theoretical contributions are corroborated by extensive experiments on both synthetic and real-world datasets, highlighting the practical implications of our findings.

The problem of learning to defer with multiple experts consists of optimally assigning input instances to experts, balancing the trade-off between their accuracy and computational cost. This is a critical challenge in natural language generation, but also in other fields such as image processing, and medical diagnostics. Recent studies have proposed surrogate loss functions to optimize deferral, but challenges remain in ensuring their consistency properties. This paper introduces novel surrogate loss functions and efficient algorithms with strong theoretical learning guarantees. We address open questions regarding realizable $H$-consistency, $H$-consistency bounds, and Bayes-consistency for both single-stage (jointly learning predictor and deferral function) and two-stage (learning only the deferral function with a fixed expert) learning scenarios. For single-stage deferral, we introduce a family of new realizable $H$-consistent surrogate losses and further prove $H$-consistency for a selected member. For two-stage deferral, we derive new surrogate losses that achieve realizable $H$-consistency, $H$-consistency bounds, and Bayes-consistency for the two-expert scenario and, under natural assumptions, multiple-expertscenario. Additionally, we provide enhanced theoretical guarantees under low-noise assumptions for both scenarios. Finally, we report the results of experiments using our proposed surrogate losses, comparing their performance against existing baselines.

Multi-objective optimization problems arise widely in various fields. In practice, multi-objective optimization is generally solved by heuristics with tunable parameters that are highly application-specific. Tuning parameters based on real-world instances (a.k.a. algorithm configuration) are generally empirical without theoretical guarantees. In this work, we establish the theoretical foundation of data-driven multi-objective optimization through the lens of machine learning theory. We provide generalization guarantees on selecting parameters for multi-objective optimization algorithms based on sampled problem instances. Moreover, if the performance metric of the algorithm is the Pareto volume, we can PAC-learn the approximately optimal configuration in polynomial time. We apply our framework to various algorithms, including approximation algorithms, local search, and linear programming. Experiments on multiple problems verify our theoretical findings.

We extend anytime constraints to the Markov game setting and the corresponding solution concept of anytime-constrained equilibrium (ACE). Then, we present a comprehensive theory of anytime-constrained equilibria that includes (1) a computational characterization of feasible policies, (2) a fixed-parameter tractable algorithm for computing ACE, and (3) a polynomial-time algorithm for approximately computing ACE. Since computing a feasible policy is NP-hard even for two-player zero-sum games, our approximation guarantees are the best possible so long as $P \neq NP$. We also develop the first theory of efficient computation for action-constrained Markov games, which may be of independent interest.

Since Polyak's pioneering work, heavy ball (HB) momentum has been widely studied in minimization. However, its role in min-max games remains largely unexplored. As a key component of practical min-max algorithms like Adam, this gap limits their effectiveness. In this paper, we present a continuous-time analysis for HB with simultaneous and alternating update schemes in min-max games. Locally, we prove smaller momentum enhances algorithmic stability by enabling local convergence across a wider range of step sizes, with alternating updates generally converging faster. Globally, we study the implicit regularization of HB, and find smaller momentum guides algorithms trajectories towards shallower slope regions of the loss landscapes, with alternating updates amplifying this effect. Surprisingly, all these phenomena differ from those observed in minimization, where larger momentum yields similar effects. Our results reveal fundamental differences between HB in min-max games and minimization, and numerical experiments further validate our theoretical results.

We aim to develop a fundamental understanding of modality collapse, a recently observed empirical phenomenon wherein models trained for multimodal fusion tend to rely only on a subset of the modalities, ignoring the rest. We show that modality collapse happens when noisy features from one modality are entangled, via a shared set of neurons in the fusion head, with predictive features from another, effectively masking out positive contributions from the predictive features of the former modality and leading to its collapse. We further prove that cross-modal knowledge distillation implicitly disentangles such representations by freeing up rank bottlenecks in the student encoder, denoising the fusion-head outputs without negatively impacting the predictive features from either modality. Based on the above findings, we propose an algorithm that prevents modality collapse through explicit basis reallocation, with applications in dealing with missing modalities. Extensive experiments on multiple multimodal benchmarks validate our theoretical claims. Project page: https://abhrac.github.io/mmcollapse/.

Self-attention has emerged as a core component of modern neural architectures, yet its theoretical underpinnings remain elusive. In this paper, we study self-attention through the lens of *interacting entities*, ranging from agents in multi-agent reinforcement learning to alleles in genetic sequences, and show that a single layer linear self-attention can *efficiently* represent, learn, and generalize functions capturing pairwise interactions, including out-of-distribution scenarios. Our analysis reveals that self-attention acts as a *mutual interaction learner* under minimal assumptions on the diversity of interaction patterns observed during training, thereby encompassing a wide variety of real-world domains. In addition, we validate our theoretical insights through experiments demonstrating that self-attention learns interaction functions and generalizes across both population distributions and out-of-distribution scenarios. Building on our theories, we introduce *HyperFeatureAttention*, a novel neural network module designed to learn couplings of different feature-level interactions between entities. Furthermore, we propose *HyperAttention*, a new module that extends beyond pairwise interactions to capture multi-entity dependencies, such as three-way, four-way, or general $n$-way interactions.

The isomorphism problem is a key challenge in both graph and hypergraph domains, crucial for applications like protein design, chemical pathways, and community detection.Hypergraph isomorphism, which models high-order relationships in real-world scenarios, remains underexplored compared to the graph isomorphism.Current algorithms for hypergraphs, like the 1-dimensional generalized Weisfeiler-Lehman test (1-GWL), lag behind advancements in graph isomorphism tests, limiting most hypergraph neural networks to 1-GWL's expressive power.To address this, we propose the high-dimensional GWL (k-GWL), generalizing k-WL from graphs to hypergraphs.We prove that k-GWL reduces to k-WL for simple graphs, and thus develop a unified isomorphism method for both graphs and hypergraphs. We also successfully establish a clear and complete understanding of the GWL hierarchy of expressivity, showing that (k+1)-GWL is more expressive than k-GWL with illustrative examples.Based on k-GWL, we develop a hypergraph neural network model named k-HNN with improved expressive power of k-GWL, which achieves superior performance on real-world datasets, including a 6\% accuracy improvement on the Steam-Player dataset over the runner-up.Our code is available at https://github.com/talence-zcq/KGWL.

Mean-field Langevin dynamics (MFLD) is an optimization method derived by taking the mean-field limit of noisy gradient descent for two-layer neural networks in the mean-field regime. Recently, the propagation of chaos (PoC) for MFLD has gained attention as it provides a quantitative characterization of the optimization complexity in terms of the number of particles and iterations. A remarkable progress by Chen et al. (2022) showed that the approximation error due to finite particles remains uniform in time and diminishes as the number of particles increases. In this paper, by refining the defective log-Sobolev inequality---a key result from that earlier work---under the neural network training setting, we establish an improved PoC result for MFLD, which removes the exponential dependence on the regularization coefficient from the particle approximation term of the optimization complexity. As an application, we propose a PoC-based model ensemble strategy with theoretical guarantees.

Length generalization refers to the ability to extrapolate from short training sequences to long test sequences and is a challenge for current large language models. While prior work has proposed some architecture or data format changes to achieve length generalization, these proposals typically apply to a limited set of tasks. Building on prior scratchpad and Chain-of-Thought (CoT) techniques, we propose Turing Programs, a novel CoT strategy that decomposes an algorithmic task into steps mimicking the computation of a Turing Machine. This framework is both universal, as it can accommodate any algorithmic task, and simple, requiring only copying text from the context with small modifications. We show that by using Turing Programs, we obtain robust length generalization on a range of algorithmic tasks: addition, multiplication and in-context SGD. We then demonstrate that transformers achieve length generalization on random Turing Programs, suggesting that length generalization is possible for any algorithmic task. Finally, we theoretically prove that transformers can implement Turing Programs, constructing a simple RASP (Weiss et al.) program that simulates an arbitrary Turing machine.

Grokking refers to a delayed generalization following overfitting when optimizing artificial neural networks with gradient-based methods. In this work, we demonstrate that grokking can be induced by regularization, either explicit or implicit. More precisely, we show that when there exists a model with a property $P$ (e.g., sparse or low-rank weights) that generalizes on the problem of interest, gradient descent with a small but non-zero regularization of $P$ (e.g., $\ell_1$ or nuclear norm regularization) results in grokking. This extends previous work showing that small non-zero weight decay induces grokking. Moreover, our analysis shows that over-parameterization by adding depth makes it possible to grok or ungrok without explicitly using regularization, which is impossible in shallow cases. We further show that the $\ell_2$ norm is not a reliable proxy for generalization when the model is regularized toward a different property $P$, as the $\ell_2$ norm grows in many cases where no weight decay is used, but the model generalizes anyway. We also show that grokking can be amplified solely through data selection, with any other hyperparameter fixed.

Given independent and identically distributed data from a compactly supported, $\alpha$-Hölder density $f$, we study estimation of the Fisher information of the Gaussian-smoothed density $f*\varphi_t$, where $\varphi_t$ is the density of $N(0, t)$. We derive the minimax rate including the sharp dependence on $t$ and show some simple, plug-in type estimators are optimal for $t > 0$, even though extra debiasing steps are widely employed in the literature to achieve the sharp rate in the unsmoothed ($t = 0$) case. Due to our result's sharp characterization of the scaling in $t$, plug-in estimators of the mutual information and entropy are shown to achieve the parametric rate by way of the I-MMSE and de Bruijn's identities.

In the Correlation Clustering problem, we are given an undirected graph and are tasked with computing a clustering (partition of the nodes) that minimizes the sum of the number of edges across different clusters and the number of non-edges within clusters. In the constrained version of this problem, the goal is to compute a clustering that satisfies additional hard constraints mandating certain pairs to be in the same cluster and certain pairs to be in different clusters. Constrained Correlation Clustering is APX-Hard, and the best known approximation factor is 3 (van Zuylen et al. [SODA '07]). In this work, we show that in order to obtain a better-than-2 approximation, solving the (exponentially large) Constrained Cluster LP would be sufficient.[The peer-reviewed version of this article claimed an efficient algorithm for solving the Constrained Cluster LP. An error in the proof, that the authors discovered after the review process, led them to revise the results to be conditional on the existence of a valid LP solution.]

Empirical design in reinforcement learning is no small task. Running good experiments requires attention to detail and at times significant computational resources. While compute resources available per dollar have continued to grow rapidly, so have the scale of typical experiments in reinforcement learning. It is now common to benchmark agents with millions of parameters against dozens of tasks, each using the equivalent of 30 days of experience. The scale of these experiments often conflict with the need for statistical evidence, especially when comparing algorithms. Recent studies have highlighted how popular algorithms are sensitive to hyperparameter settings and implementation details, and that common empirical practice leads to weak statistical evidence (Machado et al., 2018; Henderson et al., 2018).This manuscript represents both a call to action, and a comprehensive resource for how to do good experiments in reinforcement learning. In particular, we cover: the statistical assumptions underlying common performance measures, how to properly characterize performance variation and stability, hypothesis testing, special considerations for comparing multiple agents, baseline and illustrative example construction, and how to deal with hyperparameters and experimenter bias. Throughout we highlight common mistakes found in the literature and the statistical consequences of those in example experiments. The objective of this document is to provide answers on how we can use our unprecedented compute to do good science in reinforcement learning, as well as stay alert to potential pitfalls in our empirical design.

This paper addresses the challenge of discontinuity in goal-achievement capabilities observed in Goal-conditioned Reinforcement Learning (GCRL) algorithms. Through a theoretical analysis, we identify that the reuse of successful trajectories or policies during training can aid in achieving adjacent goals of achievable goals. However, the policy discrepancy between achievable and adjacent goals must be carefully managed to avoid both overly trivial and excessively large differences, which can respectively hinder policy performance. To tackle this issue, we propose a margin-based policy self-regularization approach that optimizes the policy discrepancies between adjacent desired goals to a minimal acceptable threshold. This method can be integrated into popular GCRL algorithms, such as GC-SAC, HER, and GC-PPO. Systematic evaluations across two robotic arm control tasks and a complex fixed-wing aircraft control task demonstrate that our approach significantly improves the continuity of goal-achievement abilities of GCRL algorithms, thereby enhancing their overall performance.

Monte-Carlo Tree Search (MCTS) has demonstrated success in online planning for deterministic environments, yet significant challenges remain in adapting it to stochastic Markov Decision Processes (MDPs), particularly in continuous state-action spaces. Existing methods, such as HOOT, which combines MCTS with the Hierarchical Optimistic Optimization (HOO) bandit strategy, address continuous spaces but rely on a logarithmic exploration bonus that lacks theoretical guarantees in non-stationary, stochastic settings. Recent advancements, such as Poly-HOOT, introduced a polynomial bonus term to achieve convergence in deterministic MDPs, though a similar theory for stochastic MDPs remains undeveloped. In this paper, we propose a novel MCTS algorithm, Stochastic-Power-HOOT, designed for continuous, stochastic MDPs. Stochastic-Power-HOOT integrates a power mean as a value backup operator, alongside a polynomial exploration bonus to address the non-stationarity inherent in continuous action spaces. Our theoretical analysis establishes that Stochastic-Power-HOOT converges at a polynomial rate of $\mathcal{O}(n^{-1/2})$, where \( n \) is the number of visited trajectories, thereby extending the non-asymptotic convergence guarantees of Poly-HOOT to stochastic environments. Experimental results on synthetic and stochastic tasks validate our theoretical findings, demonstrating the effectiveness of Stochastic-Power-HOOT in continuous, stochastic domains.

Actor-critic methods for decentralized multi-agent reinforcement learning (MARL) facilitate collaborative optimal decision making without centralized coordination, thus enabling a wide range of applications in practice. To date, however, most theoretical convergence studies for existing actor-critic decentralized MARL methods are limited to the guarantee of a stationary solution under the linear function approximation. This leaves a significant gap between the highly successful use of deep neural actor-critic for decentralized MARL in practice and the current theoretical understanding. To bridge this gap, in this paper, we make the first attempt to develop a deep neural actor-critic method for decentralized MARL, where both the actor and critic components are inherently non-linear. We show that our proposed method enjoys a global optimality guarantee with a finite-time convergence rate of $\mathcal{O}(1/T)$, where $T$ is the total iteration times. This marks the first global convergence result for deep neural actor-critic methods in the MARL literature. We also conduct extensive numerical experiments, which verify our theoretical results.

As multi-agent reinforcement learning (MARL) progresses towards solving larger and more complex problems, it becomes increasingly important that algorithms exhibit the key properties of (1) strong performance, (2) memory efficiency, and (3) scalability. In this work, we introduce Sable, a performant, memory-efficient, and scalable sequence modelling approach to MARL. Sable works by adapting the retention mechanism in Retentive Networks (Sun et al., 2023) to achieve computationally efficient processing of multi-agent observations with long context memory for temporal reasoning. Through extensive evaluations across six diverse environments, we demonstrate how Sable is able to significantly outperform existing state-of-the-art methods in a large number of diverse tasks (34 out of 45 tested). Furthermore, Sable maintains performance as we scale the number of agents, handling environments with more than a thousand agents while exhibiting a linear increase in memory usage. Finally, we conduct ablation studies to isolate the source of Sable's performance gains and confirm its efficient computational memory usage. All experimental data, hyperparameters, and code for a frozen version of Sable used in this paper are available on our website: https://sites.google.com/view/sable-marl. An improved and maintained version of Sable is available in Mava: https://github.com/instadeepai/Mava.

Generalizing vision-based reinforcement learning (RL) agents to novel environments remains a difficult and open challenge. Current trends are to collect large-scale datasets or use data augmentation techniques to prevent overfitting and improve downstream generalization. However, the computational and data collection costs increase exponentially with the number of task variations and can destabilize the already difficult task of training RL agents. In this work, we take inspiration from recent advances in computational neuroscience and propose a model, Associative Latent DisentAnglement (ALDA), that builds on standard off-policy RL towards zero-shot generalization. Specifically, we revisit the role of latent disentanglement in RL and show how combining it with a model of associative memory achieves zero-shot generalization on difficult task variations without relying on data augmentation. Finally, we formally show that data augmentation techniques are a form of weak disentanglement and discuss the implications of this insight.

We study the algorithmic problem of robust mean estimation of an identity covariance Gaussian in the presence of mean-shift contamination. In this contamination model, we are given a set of points in $\mathbb{R}^d$ generated i.i.d. via the following process. For a parameter $\alpha<1/2$, the $i$-th sample $x_i$ is obtained as follows: with probability $1-\alpha$, $x_i$ is drawn from $\mathcal{N}(\mu, I)$, where $\mu \in \mathbb{R}^d$ is the target mean; and with probability $\alpha$, $x_i$ is drawn from $\mathcal{N}(z_i, I)$, where $z_i$ is unknown and potentially arbitrary. Prior work characterized the information-theoretic limits of this task. Specifically, it was shown that— in contrast to Huber contamination— in the presence of mean-shift contamination consistent estimation is possible. On the other hand, all known robust estimators in the mean-shift model have running times exponential in the dimension. Here we give the first computationally efficient algorithm for high-dimensional robust mean estimation with mean-shift contamination that can tolerate a constant fraction of outliers. In particular, our algorithm has near-optimal sample complexity, runs in sample-polynomial time, and approximates the target mean to any desired accuracy. Conceptually, our result contributes to a growing body of work that studies inference with respect to natural noise models lying in between fully adversarial and random settings.

Personalized federated learning (PFL) offers a flexible framework for aggregating information across distributed clients with heterogeneous data. This work considers a personalized federated learning setting that simultaneously learns global and local models. While purely local training has no communication cost, collaborative learning among the clients can leverage shared knowledge to improve statistical accuracy, presenting an accuracy-communication trade-off in personalized federated learning. However, the theoretical analysis of how personalization quantitatively influences sample and algorithmic efficiency and their inherent trade-off is largely unexplored. This paper makes a contribution towards filling this gap, by providing a quantitative characterization of the personalization degree on the tradeoff. The results further offer theoretical insights for choosing the personalization degree. As a side contribution, we establish the minimax optimality in terms of statistical accuracy for a widely studied PFL formulation. The theoretical result is validated on both synthetic and real-world datasets and its generalizability is verified in a non-convex setting.

The success of large generative models has driven a paradigm shift, leveraging massive multi-source data to enhance model capabilities. However, the interaction among these sources remains theoretically underexplored. This paper provides a first attempt to fill this gap by rigorously analyzing multi-source training in conditional generative modeling, where each condition represents a distinct data source. Specifically, we establish a general distribution estimation error bound in average total variation distance for conditional maximum likelihood estimation based on the bracketing number.Our result shows that when source distributions share certain similarities and the model is expressive enough, multi-source training guarantees a sharper bound than single-source training.We further instantiate the general theory on conditional Gaussian estimation and deep generative models including autoregressive and flexible energy-based models, by characterizing their bracketing numbers. The results highlight that the number of sources and similarity among source distributions improve the advantage of multi-source training. Simulations and real-world experiments validate our theory.

Diffusion models have emerged as a powerful framework for generative modeling, with guidance techniques playing a crucial role in enhancing sample quality. Despite their empirical success, a comprehensive theoretical understanding of the guidance effect remains limited. Existing studies only focus on case studies, where the distribution conditioned on each class is either isotropic Gaussian or supported on a one-dimensional interval with some extra conditions. How to analyze the guidance effect beyond these case studies remains an open question. Towards closing this gap, we make an attempt to analyze diffusion guidance under general data distributions. Rather than demonstrating uniform sample quality improvement, which does not hold in some distributions, we prove that guidance can improve the whole sample quality, in the sense that the ratio of bad samples (measured by the classifier probability) decreases in the presence of guidance. This aligns with the motivation of introducing guidance.

Continual learning (CL) focuses on the ability of models to learn sequentially from a stream of tasks. A major challenge in CL is catastrophic forgetting (CF). CF is a phenomenon where the model experiences significant performance degradation on previously learned tasks after training on new tasks. Although CF is commonly observed in convolutional neural networks (CNNs), the theoretical understanding about CF within CNNs remains limited. To fill the gap, we present a theoretical analysis of CF in a two-layer CNN. By employing a multi-view data model, we analyze the learning dynamics of different features throughout CL and derive theoretical insights. The findings are supported by empirical results from both simulated and real-world datasets.

This paper studies a family of estimators based on noise-contrastive estimation (NCE) for learning unnormalized distributions. The main contribution of this work is to provide a unified perspective on various methods for learning unnormalized distributions, which have been independently proposed and studied in separate research communities, through the lens of NCE. This unified view offers new insights into existing estimators. Specifically, for exponential families, we establish the finite-sample convergence rates of the proposed estimators under a set of regularity assumptions, most of which are new.

We investigate the phenomenon of grokking -- delayed generalization accompanied by non-monotonic test loss behavior -- in a simple binary logistic classification task, for which "memorizing" and "generalizing" solutions can be strictly defined. Surprisingly, we find that grokking arises naturally even in this minimal model when the parameters of the problem are close to a critical point, and provide both empirical and analytical insights into its mechanism.Concretely, by appealing to the implicit bias of gradient descent, we show that logistic regression can exhibit grokking when the training dataset is nearly linearly separable from the origin and there is strong noise in the perpendicular directions.The underlying reason is that near the critical point, "flat" directions in the loss landscape with nearly zero gradient cause training dynamics to linger for arbitrarily long times near quasi-stable solutions before eventually reaching the global minimum.Finally, we highlight similarities between our findings and the recent literature, strengthening the conjecture that grokking generally occurs in proximity to the interpolation threshold, reminiscent of critical phenomena often observed in physical systems.

We study policy-regret minimization problem in dynamically evolving environments, modeled as Markov games between a learner and a strategic, adaptive opponent. We propose a general algorithmic framework that achieves the optimal $\mathcal{O}(\sqrt{T})$ policy regret for a wide class of large-scale problems characterized by an Eluder-type condition--extending beyond the tabular settings of previous work. Importantly, our framework uncovers a simpler yet powerful algorithmic approach for handling reactive adversaries, demonstrating that leveraging opponent learning in such settings is key to attaining the optimal $\mathcal{O}(\sqrt{T})$ policy regret.

Pretrained transformers have demonstrated the ability to implement various algorithms at inference time without parameter updates. While theoretical works have established this capability through constructions and approximation guarantees, the optimization and statistical efficiency aspects remain understudied. In this work, we investigate how transformers learn features in-context -- a key mechanism underlying their inference-time adaptivity. We focus on the in-context learning of single-index models $y=\sigma_*(\langle \\boldsymbol{x},\\boldsymbol{\beta}\rangle)$, which are low-dimensional nonlinear functions parameterized by feature vector $\\boldsymbol\beta$. We prove that transformers pretrained by gradient-based optimization can perform *inference-time feature learning*, i.e., extract information of the target features $\\boldsymbol{\beta}$ solely from test prompts (despite $\\boldsymbol{\beta}$ varying across different prompts), hence achieving an in-context statistical efficiency that surpasses any non-adaptive (fixed-basis) algorithms such as kernel methods. Moreover, we show that the inference-time sample complexity surpasses the Correlational Statistical Query (CSQ) lower bound, owing to nonlinear label transformations naturally induced by the Softmax self-attention mechanism.

In this work, we study online convex optimization with a fixed constraint function $g : \mathbb{R}^d \rightarrow \mathbb{R}$. Prior work on this problem has shown $O(\sqrt{T})$ regret and cumulative constraint satisfaction $\sum_{t=1}^{T} g(x_t) \leq 0$, while only accessing the constraint value and subgradient at the played actions $g(x_t), \partial g(x_t)$. Using the same constraint information, we show a stronger guarantee of anytime constraint satisfaction $g(x_t) \leq 0 \ \forall t \in [T]$, and matching $O(\sqrt{T})$ regret guarantees. These contributions are thanks to our approach of using Polyak feasibility steps to ensure constraint satisfaction, without sacrificing regret. Specifically, after each step of online gradient descent, our algorithm applies a subgradient descent step on the constraint function where the step-size is chosen according to the celebrated Polyak step-size. We further validate this approach with numerical experiments.

We address differentially private stochastic bandit problems by leveraging Thompson Sampling with Gaussian priors and Gaussian differential privacy (GDP). We propose DP-TS-UCB, a novel parametrized private algorithm that enables trading off privacy and regret. DP-TS-UCB satisfies $ \tilde{O} \left(T^{0.25(1-\alpha)}\right)$-GDP and achieves $O \left(K\ln^{\alpha+1}(T)/\Delta \right)$ regret bounds, where $K$ is the number of arms, $ \Delta$ is the sub-optimality gap, $T$ is the learning horizon, and $\alpha \in [0,1]$ controls the trade-off between privacy and regret. Theoretically, DP-TS-UCB relies on anti-concentration bounds for the Gaussian distributions, linking the exploration mechanisms of Thompson Sampling and Upper Confidence Bound, which may be of independent research interest.

The framework of uncoupled online learning in multiplayer games has made significant progress in recent years. In particular, the development of time-varying games has considerably expanded its modeling capabilities. However, current regret bounds quickly become vacuous when the game undergoes significant variations over time, even when these variations are easy to predict. Intuitively, the ability of players to forecast future payoffs should lead to tighter guarantees, yet existing approaches fail to incorporate this aspect. This work aims to fill this gap by introducing a novel prediction-aware framework for time-varying games, where agents can forecast future payoffs and adapt their strategies accordingly. In this framework, payoffs depend on an underlying state of nature that agents predict in an online manner. To leverage these predictions, we propose the POMWU algorithm, a contextual extension of the optimistic Multiplicative Weight Update algorithm, for which we establish theoretical guarantees on social welfare and convergence to equilibrium. Our results demonstrate that, under bounded prediction errors, the proposed framework achieves performance comparable to the static setting. Finally, we empirically demonstrate the effectiveness of POMWU in a traffic routing experiment.

Learning to control an unknown dynamical system with respect to high-level temporal specifications is an important problem in control theory. We present the first regret-free online algorithm for learning a controller for linear temporal logic (LTL) specifications for systems with unknown dynamics.We assume that the underlying (unknown) dynamics is modeled by a finite-state and action Markov decision process (MDPs).Our core technical result is a regret-free learning algorithm for infinite-horizon reach-avoid problems on MDPs.For general LTL specifications, we show that the synthesis problem can be reduced to a reach-avoid problem once the graph structure is known.Additionally, we provide an algorithm for learning the graph structure, assuming knowledge of a minimum transition probability, which operates independently of the main regret-free algorithm. Our LTL controller synthesis algorithm provides sharp bounds on how close we are to achieving optimal behavior after a finite number of learning episodes.In contrast, previous algorithms for LTL synthesis only provide asymptotic guarantees, which give no insight into the transient performance during the learning phase.

We address the problem of convex optimization with dueling feedback, where the goal is to minimize a convex function given a weaker form of \emph{dueling} feedback. Each query consists of two points and the dueling feedback returns a (noisy) single-bit binary comparison of the function values of the two queried points.The translation of the function values to the single comparison bit is through a \emph{transfer function}.This problem has been addressed previously for some restricted classes of transfer functions, but here we consider a very general transfer function class which includes all functions that admit a series expansion about the origin.Our main contribution is an efficient algorithm with convergence rate of $O(\epsilon^{-4p})$ for smooth convex functions, and an optimal rate of $\widetilde O(\epsilon^{-2p})$ when the objective is both smooth and strongly convex, where $p$ is the minimal degree (with a non-zero coefficient) in the transfer's series expansion about the origin.

This paper studies the complexity and optimality of Follow-the-Perturbed-Leader (FTPL) policy in the $K$-armed bandit problems. FTPL is a promising policy that achieves the Best-of-Both-Worlds (BOBW) guarantee without solving an optimization problem unlike Follow-the-Regularized-Leader (FTRL). However, FTPL needs a procedure called geometric resampling to estimate the loss, which needs $O(K^2)$ per-round average complexity, usually worse than that of FTRL. To address this issue, we propose a novel technique, which we call Conditional Geometric Resampling (CGR), for unbiased loss estimation applicable to general perturbation distributions. CGR reduces the average complexity to $O(K\log K)$ without sacrificing the regret bounds. We also propose a biased version of CGR that can control the worst-case complexity while keeping the BOBW guarantee for a certain perturbation distribution. We confirm through experiments that CGR does not only significantly improve the average and worst-case runtime but also achieve better regret thanks to the stable loss estimation.

We study online learning in episodic finite-horizon Markov decision processes (MDPs) with convex objective functions, known as the concave utility reinforcement learning (CURL) problem. This setting generalizes RL from linear to convex losses on the state-action distribution induced by the agent’s policy. The non-linearity of CURL invalidates classical Bellman equations and requires new algorithmic approaches. We introduce the first algorithm achieving near-optimal regret bounds for online CURL without any prior knowledge on the transition function. To achieve this, we use a novel online mirror descent algorithm with variable constraint sets and a carefully designed exploration bonus. We then address for the first time a bandit version of CURL, where the only feedback is the value of the objective function on the state-action distribution induced by the agent's policy. We achieve a sub-linear regret bound for this more challenging problem by adapting techniques from bandit convex optimization to the MDP setting.

Unconscious bias has been shown to influence how we assess our peers, with consequences for hiring, promotions and admissions. In this work, we focus on affinity bias, the component of unconscious bias which leads us to prefer people who are similar to us, despite no deliberate intention of favoritism. In a world where the people hired today become part of the hiring committee of tomorrow, we are particularly interested in understanding (and mitigating) how affinity bias affects this feedback loop. This problem has two distinctive features: 1) we only observe the _biased value_ of a candidate, but we want to optimize with respect to their _real value_ 2) the bias towards a candidate with a specific set of traits depends on the _fraction_ of people in the hiring committee with the same set of traits. We introduce a new bandits variant that exhibits those two features, which we call affinity bandits. Unsurprisingly, classical algorithms such as UCB often fail to identify the best arm in this setting. We prove a new instance-dependent regret lower bound, which is larger than that in the standard bandit setting by a multiplicative function of $K$. Since we treat rewards that are _time-varying_ and _dependent on the policy's past actions_, deriving this lower bound requires developing proof techniques beyond the standard bandit techniques. Finally, we design an elimination-style algorithm which nearly matches this regret, despite never observing the real rewards.

We give an efficient algorithm for producing multi-dimensional forecasts in an online adversarial environment that have low bias subject to any polynomial number of conditioning events, that can depend both on external context and on our predictions themselves. We demonstrate the use of this algorithm with several applications. We show how to make predictions that can be transparently consumed by any polynomial number of downstream decision makers with different utility functions, guaranteeing them diminishing swap regret at optimal rates. We also give the first efficient algorithms for guaranteeing diminishing conditional regret in online combinatorial optimization problems for an arbitrary polynomial number of conditioning events --- i.e. on an arbitrary number of intersecting subsequences determined both by context and our own predictions. Finally, we give the first efficient algorithm for online multicalibration with $O(T^{2/3})$ rates in the ECE metric.

We study the Gaussian process (GP) bandit problem, whose goal is to minimize regret under an unknown reward function lying in some reproducing kernel Hilbert space (RKHS). The maximum posterior variance analysis is vital in analyzing near-optimal GP bandit algorithms such as maximum variance reduction (MVR) and phased elimination (PE).Therefore, we first show the new upper bound of the maximum posterior variance, which improves the dependence of the noise variance parameters of the GP. By leveraging this result, we refine the MVR and PE to obtain (i) a nearly optimal regret upper bound in the noiseless setting and (ii) regret upper bounds that are optimal with respect to the RKHS norm of the reward function. Furthermore, as another application of our proposed bound, we analyze the GP bandit under the time-varying noise variance setting, which is the kernelized extension of the linear bandit with heteroscedastic noise. For this problem, we show that MVR and PE-based algorithms achieve noise variance-dependent regret upper bounds, which matches our regret lower bound.

We study generalization of iterative noisy gradient schemes on smooth non-convex losses. Formally, we establish time-independent information theoretic generalization bounds for Stochastic Gradient Langevin Dynamics (SGLD) that do not diverge as the iteration count increases. Our bounds are obtained through a stability argument: we analyze the difference between two SGLD sequences ran in parallel on two datasets sampled from the same distribution. Our result only requires an isoperimetric inequality to hold, which is merely a restriction on the tails of the loss. Our work relaxes the assumptions of prior work to establish that the iterates stay within a bounded KL divergence from each other. Under an additional dissipativity assumption, we show that the stronger Renyi divergence also stays bounded by establishing a uniform log-Sobolev constant of the iterates. Without dissipativity, we sidestep the need for local log-Sobolev inequalities and instead exploit the regularizing properties of Gaussian convolution. These techniques allow us to show that strong convexity is not necessary for finite stability bounds. Our work shows that noisy SGD can have finite, iteration-independent, generalization and differential privacy bounds in unbounded non-convex settings.

This paper studies zeroth-order optimization for stochastic convex minimization problems. We propose a parameter-free stochastic zeroth-order method (POEM), which introduces a step-size scheme based on the distance over finite difference and an adaptive smoothingparameter. Our theoretical analysis shows that POEM achieves near-optimal stochastic zeroth-order oracle complexity. Furthermore, numerical experiments demonstrate that POEM outperforms existing zeroth-order methods in practice.