GenAI4ELab/papercli-papers huggingface dataset:
On Explaining Equivariant Graph Networks via Improved Relevance Propagation
Authors: Hongyi Ling; Haiyang Yu; Zhimeng Jiang; Na Zou; Shuiwang Ji
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We consider explainability in equivariant graph neural networks for 3D geometric graphs. While many XAI methods have been developed for analyzing graph neural networks, they predominantly target 2D graph structures. The complex nature of 3D data and the sophisticated architectures of equivariant GNNs present unique challenges. Current XAI techniques either struggle to adapt to equivariant GNNs or fail to effectively handle positional data and evaluate the significance of geometric features adequately. 
  To address these challenges, we introduce a novel method, known as EquiGX, which uses the Deep Taylor decomposition framework to extend the layer-wise relevance propagation rules tailored for spherical equivariant GNNs. Our approach decomposes prediction scores and back-propagates the relevance scores through each layer to the input space. Our decomposition rules provide a detailed explanation of each layer’s contribution to the network’s predictions, thereby enhancing our understanding of how geometric and positional data influence the model’s outputs. 
  Through experiments on both synthetic and real-world datasets, our method demonstrates its capability to identify critical geometric structures and outperform alternative baselines. These results indicate that our method provides significantly enhanced explanations for equivariant GNNs. Our code has been released as part of the AIRS library (https://github.com/divelab/AIRS/).
Cross-environment Cooperation Enables Zero-shot Multi-agent Coordination
Authors: Kunal Jha; Wilka Carvalho; Yancheng Liang; Simon Shaolei Du; Max Kleiman-Weiner; Natasha Jaques
Venue: ICML 2025 (ICML 2025 oral)

Abstract: Zero-shot coordination (ZSC), the ability to adapt to a new partner in a cooperative task, is a critical component of human-compatible AI. While prior work has focused on training agents to cooperate on a single task, these specialized models do not generalize to new tasks, even if they are highly similar. Here, we study how reinforcement learning on a **distribution of environments with a single partner** enables learning general cooperative skills that support ZSC with **many new partners on many new problems**. We introduce *two* Jax-based, procedural generators that create billions of solvable coordination challenges. We develop a new paradigm called **Cross-Environment Cooperation (CEC)**, and show that it outperforms competitive baselines quantitatively and qualitatively when collaborating with real people. Our findings suggest that learning to collaborate across many unique scenarios encourages agents to develop general norms, which prove effective for collaboration with different partners. Together, our results suggest a new route toward designing generalist cooperative agents capable of interacting with humans without requiring human data.
Learning to Plan & Reason for Evaluation with Thinking-LLM-as-a-Judge
Authors: Swarnadeep Saha; Xian Li; Marjan Ghazvininejad; Jason E Weston; Tianlu Wang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: LLM-as-a-Judge models generate chain-of-thought (CoT) sequences intended to capture the step-by-step reasoning process that underlies the final evaluation of a response. However, due to the lack of human-annotated CoTs for evaluation, the required components and structure of effective reasoning traces remain understudied. Consequently, previous approaches often (1) constrain reasoning traces to hand-designed components, such as a list of criteria, reference answers, or verification questions and (2) structure them such that planning is intertwined with the reasoning for evaluation. In this work, we propose EvalPlanner, a preference optimization algorithm for Thinking-LLM-as-a-Judge that first generates an unconstrained evaluation plan, followed by its execution, and then the final judgment. In a self-training loop, EvalPlanner iteratively optimizes over synthetically constructed evaluation plans and executions, leading to better final verdicts. Our method achieves a new state-of-the-art performance for generative reward models on RewardBench and PPE, despite being trained on fewer amount of, and synthetically generated, preference pairs. Additional experiments on other benchmarks like RM-Bench, JudgeBench, and FollowBenchEval further highlight the utility of both planning and reasoning for building robust LLM-as-a-Judge reasoning models.
Adaptive Sample Sharing for Multi Agent Linear Bandits
Authors: Hamza Cherkaoui; Merwan Barlier; Igor Colin
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The multi-agent linear bandit setting is a well-known setting for which designing efficient collaboration between agents remains challenging. This paper studies the impact of data sharing among agents on regret minimization. Unlike most existing approaches, our contribution does not rely on any assumptions on the bandit parameters structure. Our main result formalizes the trade-off between the bias and uncertainty of the bandit parameter estimation for efficient collaboration. This result is the cornerstone of the Bandit Adaptive Sample Sharing (BASS) algorithm, whose efficiency over the current state-of-the-art is validated through both theoretical analysis and empirical evaluations on both synthetic and real-world datasets. Furthermore, we demonstrate that, when agents' parameters display a cluster structure, our algorithm accurately recovers them.
Geometric Contact Flows: Contactomorphisms for Dynamics and Control
Authors: Andrea Testa; Søren Hauberg; Tamim Asfour; Leonel Rozo
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Accurately modeling and predicting complex dynamical systems, particularly those involving force exchange and dissipation, is crucial for applications ranging from fluid dynamics to robotics, but presents significant challenges due to the intricate interplay of geometric constraints and energy transfer. This paper introduces Geometric Contact Flows (GFC), a novel framework leveraging Riemannian and Contact geometry as inductive biases to learn such systems. GCF constructs a latent contact Hamiltonian model encoding desirable properties like stability or energy conservation. An ensemble of contactomorphisms then adapts this model to the target dynamics while preserving these properties. This ensemble allows for uncertainty-aware geodesics that attract the system’s behavior toward the data support, enabling robust generalization and adaptation to unseen scenarios. Experiments on learning dynamics for physical systems and for controlling robots on interaction tasks demonstrate the effectiveness of our approach.
Regression for the Mean: Auto-Evaluation and Inference with Few Labels through Post-hoc Regression
Authors: Benjamin Eyre; David Madras
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The availability of machine learning systems that can effectively perform arbitrary tasks has led to synthetic labels from these systems being used in applications of statistical inference, such as data analysis or model evaluation. The Prediction Powered Inference (PPI) framework provides a way of leveraging both a large pool of pseudo-labelled data and a small sample with real, high-quality labels to produce a low-variance, unbiased estimate of the quantity being evaluated for. Most work on PPI considers a relatively sizable set of labelled samples, which can be resource intensive to obtain.  However, we find that when labelled data is scarce, the PPI++ method can perform even worse than classical inference. We analyze this phenomenon by relating PPI++ to ordinary least squares regression, which also experiences high variance with small sample sizes, and use this regression framework to better understand the efficacy of PPI. Motivated by this, we present two new PPI-based techniques that leverage robust regressors to produce even lower variance estimators in the few-label regime
Stochastic Poisson Surface Reconstruction with One Solve using Geometric Gaussian Processes
Authors: Sidhanth Holalkere; David Bindel; Silvia Sellán; Alexander Terenin
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Poisson Surface Reconstruction is a widely-used algorithm for reconstructing a surface from an oriented point cloud. To facilitate applications where only partial surface information is available, or scanning is performed sequentially, a recent line of work proposes to incorporate uncertainty into the reconstructed surface via Gaussian process models. The resulting algorithms first perform Gaussian process interpolation, then solve a set of volumetric partial differential equations globally in space, resulting in a computationally expensive two-stage procedure. In this work, we apply recently-developed techniques from geometric Gaussian processes to combine interpolation and surface reconstruction into a single stage, requiring only one linear solve per sample. The resulting reconstructed surface samples can be queried locally in space, without the use of problem-dependent volumetric meshes or grids. These capabilities enable one to (a) perform probabilistic collision detection locally around the region of interest, (b) perform ray casting without evaluating points not on the ray's trajectory, and (c) perform next-view planning on a per-ray basis. They also do not requiring one to approximate kernel matrix inverses with diagonal matrices as part of intermediate computations, unlike prior methods. Results show that our approach provides a cleaner, more-principled, and more-flexible stochastic surface reconstruction pipeline.
Communicating Activations Between Language Model Agents
Authors: Vignav Ramesh; Kenneth Li
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Communication between multiple language model (LM) agents has been shown to scale up the reasoning ability of LMs. While natural language has been the dominant medium for inter-LM communication, it is not obvious this should be the standard: not only does natural language communication incur high inference costs that scale quickly with the number of both agents and messages, but also the decoding process abstracts away too much rich information that could be otherwise accessed from the internal activations. In this work, we propose a simple technique whereby LMs communicate via *activations*; concretely, we pause an LM $B$'s computation at an intermediate layer, combine its current activation with another LM $A$'s intermediate activation via some function $f$, then pass $f$'s output into the next layer of $B$ and continue the forward pass till decoding is complete. This approach scales up LMs on new tasks with *zero* additional parameters and data, and saves a *substantial amount of compute* over natural language communication. We test our method with various functional forms $f$ on two experimental setups—multi-player coordination games and reasoning benchmarks—and find that it achieves up to $27$% improvement over natural language communication across datasets with $<$$1/4$ the compute, illustrating the superiority and robustness of activations as an alternative "language" for communication between LMs.
Extracting Rare Dependence Patterns via Adaptive Sample Reweighting
Authors: Yiqing Li; Yewei Xia; Xiaofei Wang; Zhengming Chen; Liuhua Peng; Mingming Gong; Kun Zhang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Discovering dependence patterns between variables from observational data is a fundamental issue in data analysis. However, existing testing methods often fail to detect subtle yet critical patterns that occur within small regions of the data distribution--patterns we term rare dependence. These rare dependencies obscure the true underlying dependence structure in variables, particularly in causal discovery tasks. 
To address this issue, we propose a novel testing method that combines kernel-based (conditional) independence testing with adaptive sample importance reweighting. By learning and assigning higher importance weights to data points exhibiting significant dependence, our method amplifies the patterns and can detect them successfully. Theoretically, we analyze the asymptotic distributions of the statistics in this method and show the uniform bound of the learning scheme. Furthermore, we integrate our tests into the PC algorithm, a constraint-based approach for causal discovery, equipping it to uncover causal relationships even in the presence of rare dependence. Empirical evaluation of synthetic and real-world datasets comprehensively demonstrates the efficacy of our method.
Online Learning in Risk Sensitive constrained MDP
Authors: Arnob Ghosh; Mehrdad Moharrami
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We consider a setting in which the agent aims to maximize the expected cumulative reward, subject to a constraint that the entropic risk of the total utility exceeds a given threshold. Unlike the risk-neutral case, standard primal-dual approaches fail to directly yield regret and violation bounds, as value iteration with respect to a combined state-action value function is not applicable in the risk-sensitive setting. To address this, we adopt the Optimized Certainty Equivalent (OCE) representation of the entropic risk measure and reformulate the problem by augmenting the state space with a continuous budget variable. We then propose a primal-dual algorithm tailored to this augmented formulation. In contrast to the standard approach for risk-neutral CMDPs, our method incorporates a truncated dual update to account for the possible absence of strong duality. We show that the proposed algorithm achieves regret of $\tilde{\mathcal{O}}\big(V_{g,\max}K^{3/4} + \sqrt{H^4 S^2 A \log(1/\delta)}K^{3/4}\big)$ and constraint violation of $\tilde{\mathcal{O}}\big(V_{g,\max} \sqrt{ {H^3 S^2 A \log(1/\delta)}}K^{3/4} \big)$ with probability at least $1-\delta$, where $S$ and $A$ denote the cardinalities of the state and action spaces, respectively, $H$ is the episode length, $K$ is the number of episodes, $\alpha < 0$ is the risk-aversion parameter, and $V_{g,\max} = \frac{1}{|\alpha|}(\exp(|\alpha|H) - 1)$.  *To the best of our knowledge, this is the first result establishing sublinear regret and violation bounds for the risk-sensitive CMDP problem.*
Self-Play $Q$-Learners Can Provably Collude in the Iterated Prisoner's Dilemma
Authors: Quentin Bertrand; Juan Agustin Duque; Emilio Calvano; Gauthier Gidel
Venue: ICML 2025 (ICML 2025 poster)

Abstract: A growing body of computational studies shows that simple machine learning agents converge to cooperative behaviors in social dilemmas, such as collusive price-setting in oligopoly markets, raising questions about what drives this outcome. In this work, we provide theoretical foundations for this phenomenon in the context of self-play multi-agent Q-learners in the iterated prisoner’s dilemma. We characterize broad conditions under which such agents provably learn the cooperative Pavlov (win-stay, lose-shift) policy rather than the Pareto-dominated “always defect” policy. We validate our theoretical results through additional experiments, demonstrating their robustness across a broader class of deep learning algorithms.
Hierarchical Planning for Complex Tasks with Knowledge Graph-RAG and Symbolic Verification
Authors: Flavio Petruzzellis; Cristina Cornelio; Pietro Lio
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Large Language Models (LLMs) have shown promise as robotic planners but often struggle with long-horizon and complex tasks, especially in specialized environments requiring external knowledge. While hierarchical planning and Retrieval-Augmented Generation (RAG) address some of these challenges, they remain insufficient on their own and a deeper integration is required for achieving more reliable systems. To this end, we propose a neuro-symbolic approach that enhances LLMs-based planners with Knowledge Graph-based RAG for hierarchical plan generation. This method decomposes complex tasks into manageable subtasks, further expanded into executable atomic action sequences. To ensure formal correctness and proper decomposition, we integrate a Symbolic Validator, which also functions as a failure detector by aligning expected and observed world states. Our evaluation against baseline methods demonstrates the consistent significant advantages of integrating hierarchical planning, symbolic verification, and RAG across tasks of varying complexity and different LLMs. Additionally, our experimental setup and novel metrics not only validate our approach for complex planning but also serve as a tool for assessing LLMs' reasoning and compositional capabilities. Code available at https://github.com/corneliocristina/HVR.
Layer by Layer: Uncovering Hidden Representations in Language Models
Authors: Oscar Skean; Md Rifat Arefin; Dan Zhao; Niket Nikul Patel; Jalal Naghiyev; Yann LeCun; Ravid Shwartz-Ziv
Venue: ICML 2025 (ICML 2025 oral)

Abstract: From extracting features to generating text, the outputs of large language models (LLMs) typically rely on their final layers, following the conventional wisdom that earlier layers capture only low-level cues. However, our analysis shows that intermediate layers can encode even richer representations, often improving performance on a wide range of downstream tasks. To explain and quantify these hidden-layer properties, we propose a unified framework of representation quality metrics based on information theory, geometry, and invariance to input perturbations. Our framework highlights how each model layer balances information compression and signal preservation, revealing why mid-depth embeddings can exceed the last layer’s performance. Through extensive experiments on 32 text-embedding tasks across various architectures (transformers, state-space models) and domains (language, vision), we demonstrate that intermediate layers consistently provide stronger features, challenging the standard view on final-layer embeddings and opening new directions on using mid-layer representations for more robust and accurate representations.
Diffusion on Language Model Encodings for Protein Sequence Generation
Authors: Viacheslav Meshchaninov; Pavel Strashnov; Andrey Shevtsov; Fedor Nikolaev; Nikita Ivanisenko; Olga Kardymon; Dmitry Vetrov
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Protein *sequence* design has seen significant advances through discrete diffusion and autoregressive approaches, yet the potential of continuous diffusion remains underexplored. Here, we present *DiMA*, a latent diffusion framework that operates on protein language model representations. Through systematic exploration of architectural choices and diffusion components, we develop a robust methodology that generalizes across multiple protein encoders ranging from 8M to 3B parameters. We demonstrate that our framework achieves consistently high performance across sequence-only (ESM-2, ESMc), dual-decodable (CHEAP), and multimodal (SaProt) representations using the same architecture and training approach. We conduct extensive evaluation of existing methods alongside *DiMA* using multiple metrics across two protein modalities, covering quality, diversity, novelty, and distribution matching of generated proteins. *DiMA* consistently produces novel, high-quality and diverse protein sequences and achieves strong results compared to baselines such as autoregressive, discrete diffusion and flow matching language models. The model demonstrates versatile functionality, supporting conditional generation tasks including protein family-generation, motif scaffolding and infilling, and fold-specific sequence design, despite being trained solely on sequence data. This work provides a universal continuous diffusion framework for protein sequence generation, offering both architectural insights and practical applicability across various protein design scenarios.  Code is released at [GitHub](https://github.com/MeshchaninovViacheslav/DiMA).
Stacey: Promoting Stochastic Steepest Descent via Accelerated $\ell_p$-Smooth Nonconvex Optimization
Authors: Xinyu Luo; Site Bai; Bolian Li; Petros Drineas; Ruqi Zhang; Brian Bullins
Venue: ICML 2025 (ICML 2025 poster)

Abstract: While popular optimization methods such as SGD, AdamW, and Lion depend on steepest descent updates in either $\ell_2$ or $\ell_\infty$ norms, there remains a critical gap in handling the non-Euclidean structure observed in modern deep networks training. In this work, we address this need by introducing a new accelerated $\ell_p$ steepest descent algorithm, called Stacey, which uses interpolated primal-dual iterate sequences to effectively navigate non-Euclidean smooth optimization tasks. In addition to providing novel theoretical guarantees for the foundations of our algorithm, we empirically compare our approach against these popular methods on tasks including image classification and language model (LLM) pretraining, demonstrating both faster convergence and higher final accuracy. We further evaluate different values of $p$ across various models and datasets, underscoring the importance and efficiency of non-Euclidean approaches over standard Euclidean methods. Code can be found at https://github.com/xinyuluo8561/Stacey.
From Language Models over Tokens to Language Models over Characters
Authors: Tim Vieira; Benjamin LeBrun; Mario Giulianelli; Juan Luis Gastaldi; Brian DuSell; John Terilla; Timothy J. O'Donnell; Ryan Cotterell
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Modern language models are internally—and mathematically—distributions over *token* strings rather than *character* strings, posing numerous challenges for programmers building user applications on top of them.  For example, if a prompt is specified as a character string, it must be tokenized before passing it to the token-level language model.  Thus, the tokenizer and consequent processing are very sensitive to the specification of the prompt (e.g., whether the prompt ends with a space or not).  This paper presents algorithms for converting token-level language models to character-level ones.  We present both exact and approximate algorithms. In the empirical portion of the paper, we benchmark the practical runtime and approximation quality.  Across four publicly available language models, we find that—even with a small computation budget—our method is able to accurately approximate the character-level distribution at reasonably fast speeds, and that a significant improvement in the language model's compression rate (bits/byte) is achieved.
Verification Learning: Make Unsupervised Neuro-Symbolic System Feasible
Authors: Lin-Han Jia; Wen-Chao Hu; Jie-Jing Shao; Lan-Zhe Guo; Yu-Feng Li
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The current Neuro-Symbolic (NeSy) Learning paradigm suffers from an over-reliance on labeled data, so if we completely disregard labels, it leads to less symbol information, a larger solution space, and more shortcuts—issues that current Nesy systems cannot resolve. This paper introduces a novel learning paradigm, Verification Learning (VL), which addresses this challenge by transforming the label-based reasoning process in Nesy into a label-free verification process. VL achieves excellent learning results solely by relying on unlabeled data and a function that verifies whether the current predictions conform to the rules. We formalize this problem as a Constraint Optimization Problem (COP) and propose a Dynamic Combinatorial Sorting (DCS) algorithm that accelerates the solution by reducing verification attempts, effectively lowering computational costs and introduce a prior alignment method to address potential shortcuts. Our theoretical analysis points out which tasks in Nesy systems can be completed without labels and explains why rules can replace infinite labels for some tasks, while for others the rules have no effect. We validate the proposed framework through several fully unsupervised tasks including addition, sort, match, and chess, each showing significant performance and efficiency improvements.