ICML 2025 Papers

Modern science emerged from reasoning over repeatedly-observed planetary motions. We present Gravity-Bench-v1, an environment-based benchmark that challenges AI agents on tasks that parallel this historical development. Gravity-Bench-v1 evaluates agents on the discovery of physics concealed within a dynamic environment, using rigorous gravitational dynamics simulations. Gravity-Bench includes out-of-distribution cases, i.e. with physics that deviates from the real world, to evaluate true scientific generalization capabilities. Agents must plan to collect data within an experimental budget and must perform a dynamic form of data analysis and reasoning to solve tasks efficiently. Our benchmark admits an open-ended space of solutions. Reference solutions for each task are provided to calibrate AI performance against human expertise. Technically at an upper-undergraduate level, our benchmark proves challenging to baseline AI agents. Gravity-Bench-v1 and planned extensions should help map out AI progress towards scientific discovery capabilities.

Training with diverse teammates is the key for learning generalizable agents. Typical approaches aim to generate diverse teammates by utilizing techniques like randomization, designing regularization terms, or reducing policy compatibility, etc. However, such teammates lack semantic information, resulting in inefficient teammate generation and poor adaptability of the agents. To tackle these challenges, we propose Semantically Diverse Teammate Generation (SemDiv), a novel framework leveraging the capabilities of large language models (LLMs) to discover and learn diverse coordination behaviors at the semantic level. In each iteration, SemDiv first generates a novel coordination behavior described in natural language, then translates it into a reward function to train a teammate policy. Once the policy is verified to be meaningful, novel, and aligned with the behavior, the agents train a policy for coordination. Through this iterative process, SemDiv efficiently generates a diverse set of semantically grounded teammates, enabling agents to develop specialized policies, and select the most suitable ones through language-based reasoning to adapt to unseen teammates. Experiments show that SemDiv generates teammates covering a wide range of coordination behaviors, including those unreachable by baseline methods. Evaluation across four MARL environments, each with five unseen representative teammates, demonstrates SemDiv's superior coordination and adaptability. Our code is available at https://github.com/lilh76/SemDiv.

Multi-agent reinforcement learning (MARL) has achieved significant progress in large-scale traffic control, autonomous vehicles, and robotics. Drawing inspiration from biological systems where roles naturally emerge to enable coordination, role-based MARL methods have been proposed to enhance cooperation learning for complex tasks. However, existing methods exclusively derive roles from an agent's past experience during training, neglecting their influence on its future trajectories. This paper introduces a key insight: an agent’s role should shape its future behavior to enable effective coordination. Hence, we propose Role Discovery and Diversity through Dynamics Models (R3DM), a novel role-based MARL framework that learns emergent roles by maximizing the mutual information between agents' roles, observed trajectories, and expected future behaviors. R3DM optimizes the proposed objective through contrastive learning on past trajectories to first derive intermediate roles that shape intrinsic rewards to promote diversity in future behaviors across different roles through a learned dynamics model. Benchmarking on SMAC and SMACv2 environments demonstrates that R3DM outperforms state-of-the-art MARL approaches, improving multi-agent coordination to increase win rates by up to 20%. The code is available at https://github.com/UTAustin-SwarmLab/R3DM.

Recent advancements in Vision-Language-Action (VLA) models have leveraged pre-trained Vision-Language Models (VLMs) to improve the generalization capabilities. VLMs, typically pre-trained on vision-language understanding tasks, provide rich semantic knowledge and reasoning abilities. However, prior research has shown that VLMs often focus on high-level semantic content and neglect low-level features, limiting their ability to capture detailed spatial information and understand physical dynamics. These aspects, which are crucial for embodied control tasks, remain underexplored in existing pre-training paradigms. In this paper, we investigate the training paradigm for VLAs, and introduce \textbf{UP-VLA}, a \textbf{U}nified VLA model training with both multi-modal \textbf{U}nderstanding and future \textbf{P}rediction objectives, enhancing both high-level semantic comprehension and low-level spatial understanding. Experimental results show that UP-VLA achieves a 33\% improvement on the Calvin ABC-D benchmark compared to the previous state-of-the-art method. Additionally, UP-VLA demonstrates improved success rates in real-world manipulation tasks, particularly those requiring precise spatial information.

A fundamental question in data-driven decision making is how to quantify the uncertainty of predictions to inform risk-sensitive downstream actions, as often required in domains such as medicine. We develop a decision-theoretic foundation linking prediction sets to risk-averse decision-making, addressing three questions: (1) What is the correct notion of uncertainty quantification for risk-averse decision makers? We prove that prediction sets are optimal for decision makers who wish to optimize their value at risk. (2) What is the optimal policy that a risk averse decision maker should use to map prediction sets to actions? We show that a simple max-min decision policy is optimal for risk-averse decision makers. Finally, (3) How can we derive prediction sets that are optimal for such decision makers? We provide an exact characterization in the population regime and a distribution free finite-sample construction. These insights leads to *Risk-Averse Calibration (RAC)*, a principled algorithm that is both *practical*—exploiting black-box predictions to enhance downstream utility—and *safe*—adhering to user-defined risk thresholds. We experimentally demonstrate RAC's advantages in medical diagnosis and recommendation systems, showing that it substantially improves the trade-off between safety and utility, delivering higher utility than existing methods while avoiding critical errors.

Efficient exploration is essential for intelligent systems interacting with their environment, but existing language models often fall short in scenarios that require strategic information gathering. In this paper, we present **Paprika**, a fine-tuning approach that enables language models to develop general decision-making capabilities that are not confined to particular environments. By training on synthetic interaction data from different tasks that require diverse strategies, Paprika teaches models to explore and adapt their behavior on a new task based on environment feedback in-context without more gradient updates. Experimental results show that models fine-tuned with Paprika can effectively transfer their learned decision-making capabilities to entirely unseen tasks without additional training. Unlike traditional training, our approach's primary bottleneck lies in sampling useful interaction data instead of model updates. To improve sample efficiency, we propose a curriculum learning strategy that prioritizes sampling trajectories from tasks with high learning potential. These results suggest a promising path towards AI systems that can autonomously solve novel sequential decision-making problems that require interactions with the external world.

Code auditing is the process of reviewing code with the aim of identifying bugs. Large Language Models (LLMs) have demonstrated promising capabilities for this task without requiring compilation, while also supporting user-friendly customization. However, auditing a code repository with LLMs poses significant challenges: limited context windows and hallucinations can degrade the quality of bug reports, and analyzing large-scale repositories incurs substantial time and token costs, hindering efficiency and scalability. This work introduces an LLM-based agent, RepoAudit, designed to perform autonomous repository-level code auditing. Equipped with agent memory, RepoAudit explores the codebase on demand by analyzing data-flow facts along feasible program paths within individual functions. It further incorporates a validator module to mitigate hallucinations by verifying data-flow facts and checking the satisfiability of path conditions associated with potential bugs, thereby reducing false positives. RepoAudit detects 40 true bugs across 15 real-world benchmark projects with a precision of 78.43%, requiring on average only 0.44 hours and $2.54 per project. Also, it detects 185 new bugs in high-profile projects, among which 174 have been confirmed or fixed. We have open-sourced RepoAudit at https://github.com/PurCL/RepoAudit.

We introduce the tokenized linear bandit (TLB) and multi-armed bandit (TMAB), variants of linear and stochastic multi-armed bandit problems inspired by LLM decoding and alignment. In these problems, at each round $t \in [T]$, a user submits a query (context), and the decision maker (DM) sequentially selects a token irrevocably from a token set. Once the sequence is complete, the DM observes a random utility from the user, whose expectation is presented by a sequence function mapping the chosen token sequence to a nonnegative real value that depends on the query. In both problems, we first show that learning is impossible without any structure on the sequence function. We introduce a natural assumption, diminishing distance with more commons (DDMC), and propose algorithms with regret $\tilde{O}(L\sqrt{T})$ and $\tilde{O}(L\sqrt{T^{2/3}})$ for TLB and TMAB, respectively. As a side product, we obtain an (almost) optimality of the greedy decoding for LLM decoding algorithm under DDMC, which justifies the unresaonable effectiveness of greedy decoding in several tasks. This also has an immediate application to decoding-time LLM alignment, when the misaligned utility can be represented as the frozen LLM's utility and a linearly realizable latent function. We finally validate our algorithm's performance empirically as well as verify our assumptions using synthetic and real-world datasets.

Learning to cooperate in distributed partially observable environments with no communication abilities poses significant challenges for multi-agent deep reinforcement learning (MARL). This paper addresses key concerns in this domain, focusing on inferring state representations from individual agent observations and leveraging these representations to enhance agents' exploration and collaborative task execution policies. To this end, we propose a novel state modelling framework for cooperative MARL, where agents infer meaningful belief representations of the non-observable state, with respect to optimizing their own policies, while filtering redundant and less informative joint state information. Building upon this framework, we propose the MARL SMPE$^2$ algorithm. In SMPE$^2$, agents enhance their own policy's discriminative abilities under partial observability, explicitly by incorporating their beliefs into the policy network, and implicitly by adopting an adversarial type of exploration policies which encourages agents to discover novel, high-value states while improving the discriminative abilities of others. Experimentally, we show that SMPE$^2$ outperforms a plethora of state-of-the-art MARL algorithms in complex fully cooperative tasks from the MPE, LBF, and RWARE benchmarks.

Offline multi-agent reinforcement learning (MARL) struggles to estimate out-of-distribution states and actions due to the absence of real-time environmental feedback. While diffusion models show promise in addressing these challenges, their application primarily focuses on independently diffusing the historical trajectories of individual agents, neglecting crucial multi-agent coordination dynamics and reducing policy robustness in dynamic environments. In this paper, we propose MCGD, a novel Multi-agent Coordination framework based on Graph Diffusion models to improve the effectiveness and robustness of collaborative policies. Specifically, we begin by constructing a sparse coordination graph that includes continuous node attributes and discrete edge attributes to effectively identify the underlying dynamics of multi-agent interactions. Next, we derive transition probabilities between edge categories and present adaptive categorical diffusion to capture the structure diversity of multi-agent coordination. Leveraging this coordination structure, we define neighbor-dependent forward noise and develop anisotropic diffusion to enhance the action diversity of each agent. Extensive experiments across various multi-agent environments demonstrate that MCGD significantly outperforms existing state-of-the-art baselines in coordination performance and policy robustness in dynamic environments.

Recent advances in diffusion models hold significant potential in robotics, enabling the generation of diverse and smooth trajectories directly from raw representations of the environment. Despite this promise, applying diffusion models to motion planning remains challenging due to their difficulty in enforcing critical constraints, such as collision avoidance and kinematic feasibility. These limitations become even more pronounced in Multi-Robot Motion Planning (MRMP), where multiple robots must coordinate in shared spaces. To address these challenges, this work proposes **S**imultaneous **M**RMP **D**iffusion (SMD), a novel approach integrating constrained optimization into the diffusion sampling process to produce collision-free, kinematically feasible trajectories. Additionally, the paper introduces a comprehensive MRMP benchmark to evaluate trajectory planning algorithms across scenarios with varying robot densities, obstacle complexities, and motion constraints. Experimental results show SMD consistently outperforms classical and other learning-based motion planners, achieving higher success rates and efficiency in complex multi-robot environments. The code and implementation are available at https://github.com/RAISELab-atUVA/Diffusion-MRMP.

We introduce PokéChamp, a minimax agent powered by Large Language Models (LLMs) for Pokémon battles. Built on a general framework for two-player competitive games, PokéChamp leverages the generalist capabilities of LLMs to enhance minimax tree search. Specifically, LLMs replace three key modules: (1) player action sampling, (2) opponent modeling, and (3) value function estimation, enabling the agent to effectively utilize gameplay history and human knowledge to reduce the search space and address partial observability. Notably, our framework requires no additional LLM training. We evaluate PokéChamp in the popular Gen 9 OU format. When powered by GPT-4o, it achieves a win rate of 76\% against the best existing LLM-based bot and 84\% against the strongest rule-based bot, demonstrating its superior performance. Even with an open-source 8-billion-parameter Llama 3.1 model, PokéChamp consistently outperforms the previous best LLM-based bot, Pokéllmon powered by GPT-4o, with a 64\% win rate. PokéChamp attains a projected Elo of 1300-1500 on the Pokémon Showdown online ladder, placing it among the top 30\%-10\% of human players. In addition, this work compiles the largest real-player Pokémon battle dataset, featuring over 3 million games, including more than 500k high-Elo matches. Based on this dataset, we establish a series of battle benchmarks and puzzles to evaluate specific battling skills. We further provide key updates to the local game engine. This work establishes Pokémon as a benchmark to integrate LLM technologies with game-theoretic algorithms addressing general multi-agent problems. Videos, code, and dataset are available online.

Large Language Model (LLM) collaborative decoding techniques improve output quality by combining the outputs of multiple models at each generation step, but they incur high computational costs. In this paper, we introduce **Collaborative decoding via Speculation (CoS)**, a novel framework that accelerates collaborative decoding without compromising performance. Inspired by Speculative Decoding—where a small proposal model generates tokens sequentially, and a larger target model verifies them in parallel, our approach builds on two key insights: (1) the verification distribution can be the combined distribution of both the proposal and target models, and (2) alternating each model as the proposer and verifier can further enhance efficiency. We generalize this method to collaboration among *n* models and theoretically prove that CoS is never slower than standard collaborative decoding, typically achieving faster speed. Extensive experiments demonstrate CoS is **1.11x–2.23x** faster than standard collaborative decoding without compromising generation quality. Our code is available at https://github.com/Kamichanw/CoS/.

Multi-agent frameworks can substantially boost the reasoning power of large language models (LLMs), but they typically incur heavy computational costs and lack convergence guarantees. To overcome these challenges, we recast multi-LLM coordination as an incomplete-information game and seek a Bayesian Nash equilibrium (BNE), in which each agent optimally responds to its probabilistic beliefs about the strategies of others. We introduce Efficient Coordination via Nash Equilibrium (ECON), a hierarchical reinforcement-learning paradigm that marries distributed reasoning with centralized final output. Under ECON, each LLM independently selects responses that maximize its expected reward, conditioned on its beliefs about co-agents, without requiring costly inter-agent exchanges. We mathematically prove that ECON attains a markedly tighter regret bound than non-equilibrium multi-agent schemes. Empirically, ECON outperforms existing multi-LLM approaches by 11.2% on average across six benchmarks spanning complex reasoning and planning tasks. Further experiments demonstrate ECON’s ability to flexibly incorporate additional models, confirming its scalability and paving the way toward larger, more powerful multi-LLM ensembles. The code is publicly available at: https://github.com/tmlr-group/ECON.

Solving partial differential equations (PDEs) using neural methods has been a long-standing scientific and engineering research pursuit. Physics-Informed Neural Networks (PINNs) have emerged as a promising alternative to traditional numerical methods for solving PDEs. However, the gap between domain-specific knowledge and deep learning expertise often limits the practical application of PINNs. Previous works typically involve manually conducting extensive PINNs experiments and summarizing heuristic rules for hyperparameter tuning. In this work, we introduce PINNsAgent, a novel surrogation framework that leverages large language models (LLMs) to bridge the gap between domain-specific knowledge and deep learning. PINNsAgent integrates Physics-Guided Knowledge Replay (PGKR) for efficient knowledge transfer from solved PDEs to similar problems, and Memory Tree Reasoning for exploring the search space of optimal PINNs architectures. We evaluate PINNsAgent on 14 benchmark PDEs, demonstrating its effectiveness in automating the surrogation process and significantly improving the accuracy of PINNs-based solutions.

Knowledge Base Question Answering (KBQA) aims to answer natural language questions with a large-scale structured knowledge base (KB). Despite advancements with large language models (LLMs), KBQA still faces challenges in weak KB awareness, imbalance between effectiveness and efficiency, and high reliance on annotated data. To address these challenges, we propose KBQA-o1, a novel agentic KBQA method with Monte Carlo Tree Search (MCTS). It introduces a ReAct-based agent process for stepwise logical form generation with KB environment exploration. Moreover, it employs MCTS, a heuristic search method driven by policy and reward models, to balance agentic exploration's performance and search space. With heuristic exploration, KBQA-o1 generates high-quality annotations for further improvement by incremental fine-tuning. Experimental results show that KBQA-o1 outperforms previous low-resource KBQA methods with limited annotated data, boosting Llama-3.1-8B model's GrailQA F1 performance to 78.5% compared to 48.5% of the previous sota method with GPT-3.5-turbo. Our code is publicly available.

Recent advances in Large Language Models (LLMs) have led to widespread adoption of third-party inference services, raising critical privacy concerns. In this work, we introduce a novel reconstruction technique that can recover original prompts from hidden states with nearly perfect accuracy across multiple state-of-the-art LLMs in the increasingly important open-weights setting. Although the attack is conceptually simple, it has not -- to the best of our knowledge -- previously been described nor shown to work practically. Furthermore, our attack remains effective against various permutation and noise-based defenses, challenging assumptions about the security of previously proposed schemes. To address these vulnerabilities, we propose Cascade, a multi-party inference scheme that leverages sharding in the sequence dimension to retain privacy of the user input. Through theoretical analysis and empirical evaluation, we demonstrate that Cascade is secure against both our attack as well as previous methods, while maintaining computational and communication efficiency. Our findings highlight the importance of rigorous security analysis in privacy-preserving LLM inference and offer practical solutions for secure deployment.

Inference with Transformer-based Large Language Models (LLMs) on long sequences is both costly and slow due to the quadratic complexity of the self-attention mechanism. We introduce Star Attention, a two-phase block-sparse approximation that improves computational efficiency by sharding attention across multiple hosts while minimizing communication overhead. In the first phase, the context is processed using blockwise-local attention across hosts, in parallel. In the second phase, query and response tokens attend to all prior cached tokens through sequence-global attention. Star Attention integrates seamlessly with most Transformer-based LLMs trained with global attention, reducing memory requirements and inference time by up to 11x while preserving 97-100% of accuracy.

Large language models (LLMs) deployed as agents solve user-specified tasks over multiple steps while keeping the required manual engagement to a minimum. Crucially, such LLMs need to ground their generations in any feedback obtained to reliably achieve the desired outcomes. We propose an end-to-end reinforcement learning method for teaching models to leverage execution feedback in the realm of code synthesis, where state-of-the-art LLMs struggle to improve code iteratively compared to independent sampling. We benchmark on competitive programming tasks and achieve large performance gains with both small (8B parameters) and large (70B) models, outperforming previous work while reducing the number of samples required by an order of magnitude. Our analysis of inference-time behavior demonstrates that our method produces LLMs that effectively leverage automatic feedback over multiple steps.