NeurIPS 2025 Papers

Conference on Neural Information Processing Systems

Decision breakdown

5,812papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Oral
    931.6%
  • Spotlight
    73912.7%
  • Poster
    4,98085.7%

Browse all papers

Topic: Reinforcement Learning · 784 papers · Reset filters

Turning Sand to Gold: Recycling Data to Bridge On-Policy and Off-Policy Learning via Causal Bound

Tal Fiskus, Uri Shaham

Expand abstract

Deep reinforcement learning (DRL) agents excel in solving complex decision-making tasks across various domains. However, they often require a substantial number of training steps and a vast experience replay buffer, leading to significant computational and resource demands. To address these challenges, we introduce a novel theoretical result that leverages the Neyman-Rubin potential outcomes framework into DRL. Unlike most methods that focus on bounding the counterfactual loss, we establish a causal bound on the factual loss, which is analogous to the on-policy loss in DRL. This bound is computed by storing past value network outputs in the experience replay buffer, effectively utilizing data that is usually discarded. Extensive experiments across the Atari 2600 and MuJoCo domains on various agents, such as DQN and SAC, achieve *up to 383%* higher reward ratio, outperforming the same agents without our proposed term, and reducing the experience replay buffer size by *up to 96%*, significantly improving *sample efficiency at a negligible cost*.

Poster
In-Context Fully Decentralized Cooperative Multi-Agent Reinforcement Learning

Chao Li, Bingkun Bao, Yang Gao

Expand abstract

In this paper, we consider fully decentralized cooperative multi-agent reinforcement learning, where each agent has access only to the states, its local actions, and the shared rewards. The absence of information about other agents' actions typically leads to the non-stationarity problem during per-agent value function updates, and the relative overgeneralization issue during value function estimation. However, existing works fail to address both issues simultaneously, as they lack the capability to model the agents' joint policy in a fully decentralized setting. To overcome this limitation, we propose a simple yet effective method named Return-Aware Context (RAC). RAC formalizes the dynamically changing task, as locally perceived by each agent, as a contextual Markov Decision Process (MDP), and addresses both non-stationarity and relative overgeneralization through return-aware context modeling. Specifically, the contextual MDP attributes the non-stationary local dynamics of each agent to switches between contexts, each corresponding to a distinct joint policy. Then, based on the assumption that the joint policy changes only between episodes, RAC distinguishes different joint policies by the training episodic return and constructs contexts using discretized episodic return values. Accordingly, RAC learns a context-based value function for each agent to address the non-stationarity issue during value function updates. For value function estimation, an individual optimistic marginal value is constructed to encourage the selection of optimal joint actions, thereby mitigating the relative overgeneralization problem. Experimentally, we evaluate RAC on various cooperative tasks (including matrix game, predator and prey, and SMAC), and its significant performance validates its effectiveness.

Poster
HyperMARL: Adaptive Hypernetworks for Multi-Agent RL

Kale-ab Tessera, Arrasy Rahman, Amos Storkey, Stefano V. Albrecht

Expand abstract

Adaptive cooperation in multi-agent reinforcement learning (MARL) requires policies to express homogeneous, specialised, or mixed behaviours, yet achieving this adaptivity remains a critical challenge. While parameter sharing (PS) is standard for efficient learning, it notoriously suppresses the behavioural diversity required for specialisation. This failure is largely due to cross-agent gradient interference, a problem we find is surprisingly exacerbated by the common practice of *coupling agent IDs with observations*. Existing remedies typically add complexity through altered objectives, manual preset diversity levels, or sequential updates -- raising a fundamental question: *can shared policies adapt without these intricacies?* We propose a solution built on a key insight: an agent-conditioned hypernetwork can generate agent-specific parameters and *decouple* observation- and agent-conditioned gradients, directly countering the interference from coupling agent IDs with observations. Our resulting method, **HyperMARL**, avoids the complexities of prior work and empirically reduces policy gradient variance. Across diverse MARL benchmarks (22 scenarios, up to 30 agents), HyperMARL achieves performance competitive with six key baselines while preserving behavioural diversity comparable to non-parameter sharing methods, establishing it as a versatile and principled approach for adaptive MARL. The code is publicly available at https://github.com/KaleabTessera/HyperMARL.

Poster
Cypher-RI: Reinforcement Learning for Integrating Schema Selection into Cypher Generation

Hanchen Su, Xuyuan Li, Yan Zhou, zhuoyi lu, Ziwei Chai, Haozheng Wang, Chen Zhang, Yang Yang

Expand abstract

The increasing utilization of graph databases across various fields stems from their capacity to represent intricate interconnections. Nonetheless, exploiting the full capabilities of graph databases continues to be a significant hurdle, largely because of the inherent difficulty in translating natural language into Cypher. Recognizing the critical role of schema selection in database query generation and drawing inspiration from recent progress in reasoning-augmented approaches trained through reinforcement learning to enhance inference capabilities and generalization, we introduce Cypher-RI, a specialized framework for the Text-to-Cypher task. Distinct from conventional approaches, our methodology seamlessly integrates schema selection within the Cypher generation pipeline, conceptualizing it as a critical element in the reasoning process. The schema selection mechanism is guided by textual context, with its outcomes recursively shaping subsequent inference processes. Impressively, our 7B-parameter model, trained through this RL paradigm, demonstrates superior performance compared to baselines, exhibiting a 9.41\% accuracy improvement over GPT-4o on CypherBench. These results underscore the effectiveness of our proposed reinforcement learning framework, which integrates schema selection to enhance both the accuracy and reasoning capabilities in Text-to-Cypher tasks.

Poster
PRIMT: Preference-based Reinforcement Learning with Multimodal Feedback and Trajectory Synthesis from Foundation Models

Ruiqi Wang, Dezhong Zhao, Ziqin Yuan, Tianyu Shao, Guohua Chen, Dominic Kao, Sungeun Hong, Byung-Cheol Min

Expand abstract

Preference-based reinforcement learning (PbRL) has emerged as a promising paradigm for teaching robots complex behaviors without reward engineering. However, its effectiveness is often limited by two critical challenges: the reliance on extensive human input and the inherent difficulties in resolving query ambiguity and credit assignment during reward learning. In this paper, we introduce PRIMT, a PbRL framework designed to overcome these challenges by leveraging foundation models (FMs) for multimodal synthetic feedback and trajectory synthesis. Unlike prior approaches that rely on single-modality FM evaluations, PRIMT employs a hierarchical neuro-symbolic fusion strategy, integrating the complementary strengths of vision-language models (VLMs) and large language models (LLMs) in evaluating robot behaviors for more reliable and comprehensive feedback. PRIMT also incorporates foresight trajectory generation to warm-start the trajectory buffer with bootstrapped samples, reducing early-stage query ambiguity, and hindsight trajectory augmentation for counterfactual reasoning with a causal auxiliary loss to improve credit assignment. We evaluate PRIMT on 2 locomotion and 6 manipulation tasks on various benchmarks, demonstrating superior performance over FM-based and scripted baselines. Website at https://primt25.github.io/.

Oral
Multimodal Bandits: Regret Lower Bounds and Optimal Algorithms

William Réveillard, Richard Combes

Expand abstract

We consider a stochastic multi-armed bandit problem with i.i.d. rewards where the expected reward function is multimodal with at most $m$ modes. We propose the first known computationally tractable algorithm for computing the solution to the Graves-Lai optimization problem, which in turn enables the implementation of asymptotically optimal algorithms for this bandit problem.

Poster
On-Policy Optimization with Group Equivalent Preference for Multi-Programming Language Understanding

Haoyuan Wu, Rui Ming, Jilong Gao, Hangyu Zhao, Xueyi Chen, Yikai Yang, Haisheng Zheng, Zhuolun He, Bei Yu

Expand abstract

Large language models (LLMs) achieve remarkable performance in code generation tasks. However, a significant performance disparity persists between popular programming languages (e.g., Python, C++) and others. To address this capability gap, we leverage the code translation task to train LLMs, thereby facilitating the transfer of coding proficiency across diverse programming languages. Moreover, we introduce OORL for training, a novel reinforcement learning (RL) framework that integrates on-policy and off-policy strategies. Within OORL, on-policy RL is applied during code translation, guided by a rule-based reward signal derived from unit tests. Complementing this coarse-grained rule-based reward, we propose Group Equivalent Preference Optimization (GEPO), a novel preference optimization method. Specifically, GEPO trains the LLM using intermediate representations (IRs) groups. LLMs can be guided to discern IRs equivalent to the source code from inequivalent ones, while also utilizing signals about the mutual equivalence between IRs within the group. This process allows LLMs to capture nuanced aspects of code functionality. By employing OORL for training with code translation tasks, LLMs improve their recognition of code functionality and their understanding of the relationships between code implemented in different languages. Extensive experiments demonstrate that our OORL for LLMs training with code translation tasks achieves significant performance improvements on code benchmarks across multiple programming languages.

Poster
Succeed or Learn Slowly: Sample Efficient Off-Policy Reinforcement Learning for Mobile App Control

Georgios Papoudakis, Thomas Coste, Jianye Hao, Jun Wang, Kun Shao

Expand abstract

Reinforcement learning (RL) using foundation models for policy approximations in multi-turn tasks remains challenging. We identify two main limitations related to sparse reward settings and policy gradient updates, based on which we formulate a key insight: updates from positive samples with high returns typically do not require policy regularisation, whereas updates from negative samples, reflecting undesirable behaviour, can harm model performance. This paper introduces Succeed or Learn Slowly (SoLS), a novel off-policy RL algorithm evaluated on mobile app control tasks. SoLS improves sample efficiency when fine-tuning foundation models for user interface navigation via a modified off-policy actor-critic approach, applying direct policy updates for positive samples and conservative, regularised updates for negative ones to prevent model degradation. We augment SoLS with Successful Transition Replay (STR), which prioritises learning from successful interactions, further improving sample efficiency. We evaluate SoLS on the AndroidWorld benchmark, where it significantly outperforms existing methods (at least 17\% relative increase), including prompt-engineering and RL approaches, while requiring substantially fewer computational resources than GPT-4o-based methods with 5-60x faster inference.

Poster
Preference Optimization on Pareto Sets: On a Theory of Multi-Objective Optimization

Abhishek Roy, Geelon So, Yian Ma

Expand abstract

In multi-objective optimization, a single decision vector must balance the trade-offs across many objectives. Pareto-optimal solutions are those achieving optimal trade-offs, where improving any objective comes at a cost to another. As many different decisions can be Pareto optimal, this raises the question of which solution to pick and how. We formulate this problem as one of optimizing a preference function over the set of Pareto-optimal solutions, or Pareto-constrained optimization for short. It poses significant challenges: not only is the constraint set defined implicitly, but it is also generally non-convex and non-smooth, even when the objectives are strongly convex. We propose an equivalent formulation of the problem where the constraint set is the simplex, leading to clearer notions of optimality and stationarity that improve upon existing definitions in literature. We give an algorithm with a last-iterate convergence rate of $O(K^{-1/2})$ to stationarity when the preference function is Lipschitz smooth and when the objective functions are strongly convex and Lipschitz smooth. Motivated by applications like Reinforcement Learning with Human Feedback (RLHF), we also extend this algorithm to the case where access to the preference function is only available through dueling feedback.

Poster
Leveraging Conditional Dependence for Efficient World Model Denoising

Shaowei Zhang, Jiahan Cao, Dian Cheng, Xunlan Zhou, Shenghua Wan, Le Gan, De-Chuan Zhan

Expand abstract

Effective denoising is critical for managing complex visual inputs contaminated with noisy distractors in model-based reinforcement learning (RL). Current methods often oversimplify the decomposition of observations by neglecting the conditional dependence between task-relevant and task-irrelevant components given an observation. To address this limitation, we introduce CsDreamer, a model-based RL approach built upon the world model of Collider-structure Recurrent State-Space Model (CsRSSM). CsRSSM incorporates colliders to comprehensively model the denoising inference process and explicitly capture the conditional dependence. Furthermore, it employs a decoupling regularization to balance the influence of this conditional dependence. By accurately inferring a task-relevant state space, CsDreamer improves learning efficiency during rollouts. Experimental results demonstrate the effectiveness of CsRSSM in extracting task-relevant information, leading to CsDreamer outperforming existing approaches in environments characterized by complex noise interference.

Poster
VL-Rethinker: Incentivizing Self-Reflection of Vision-Language Models with Reinforcement Learning

Haozhe Wang, Chao Qu, Zuming Huang, Wei Chu, Fangzhen Lin, Wenhu Chen

Expand abstract

Recently, slow-thinking systems like GPT-o1 and DeepSeek-R1 have demonstrated great potential in solving challenging problems through explicit reflection. They significantly outperform the best fast-thinking models, such as GPT-4o, on various math and science benchmarks. However, their multimodal reasoning capabilities remain on par with fast-thinking models. For instance, GPT-o1's performance on benchmarks like MathVista, MathVerse, and MathVision is similar to fast-thinking models. In this paper, we aim to enhance the slow-thinking capabilities of vision-language models using reinforcement learning (without relying on distillation) to advance the state of the art. First, we adapt the GRPO algorithm with a novel technique called Selective Sample Replay (SSR) to address the vanishing advantages problem. While this approach yields strong performance, the resulting RL-trained models exhibit limited self-reflection or self-verification. To further encourage slow-thinking, we introduce Forced Rethinking, which appends a rethinking trigger token to the end of rollouts in RL training, explicitly enforcing a self-reflection reasoning step. By combining these two techniques, our model, VL-Rethinker, advances state-of-the-art scores on MathVista, MathVerse to achieve 80.4%, 63.5% respectively. VL-Rethinker also achieves open-source SoTA on multi-disciplinary benchmarks such as MathVision, MMMU-Pro, EMMA, and MEGA-Bench, narrowing the gap with OpenAI-o1. We conduct comprehensive ablations and analysis to provide insights into the effectiveness of our approach.

Spotlight
Accelerating Visual-Policy Learning through Parallel Differentiable Simulation

Haoxiang You, Yilang Liu, Ian Abraham

Expand abstract

In this work, we propose a computationally efficient algorithm for visual policy learning that leverages differentiable simulation and first-order analytical policy gradients. Our approach decouple the rendering process from the computation graph, enabling seamless integration with existing differentiable simulation ecosystems without the need for specialized differentiable rendering software. This decoupling not only reduces computational and memory overhead but also effectively attenuates the policy gradient norm, leading to more stable and smoother optimization. We evaluate our method on standard visual control benchmarks using modern GPU-accelerated simulation. Experiments show that our approach significantly reduces wall-clock training time and consistently outperforms all baseline methods in terms of final returns. Notably, on complex tasks such as humanoid locomotion, our method achieves a $4\times$ improvement in final return, and successfully learns a humanoid running policy within 4 hours on a single GPU. Videos and code are available on https://haoxiangyou.github.io/Dva_website

Spotlight
InterMT: Multi-Turn Interleaved Preference Alignment with Human Feedback

Boyuan Chen, Donghai Hong, Jiaming Ji, Jiacheng Zheng, Bowen Dong, Jiayi Zhou, Kaile Wang, Josef Dai, Xuyao Wang, Wenqi Chen, Qirui Zheng, Wenxin Li, Sirui Han, Yike Guo, Yaodong Yang

Expand abstract

As multimodal large models (MLLMs) continue to advance across challenging tasks, a key question emerges: \textbf{\textit{What essential capabilities are still missing? }} A critical aspect of human learning is continuous interaction with the environment -- not limited to language, but also involving multimodal understanding and generation. To move closer to human-level intelligence, models must similarly support \textbf{multi-turn}, \textbf{multimodal interaction}. In particular, they should comprehend interleaved multimodal contexts and respond coherently in ongoing exchanges. In this work, we present \textbf{an initial exploration} through the \textsc{InterMT} -- \textbf{the first preference dataset for \textit{multi-turn} multimodal interaction}, grounded in real human feedback. In this exploration, we particularly emphasize the importance of human oversight, introducing expert annotations to guide the process, motivated by the fact that current MLLMs lack such complex interactive capabilities. \textsc{InterMT} captures human preferences at both global and local levels into nine sub-dimensions, consists of 15.6k prompts, 52.6k multi-turn dialogue instances, and 32.4k human-labeled preference pairs. To compensate for the lack of capability for multi-modal understanding and generation, we introduce an agentic workflow that leverages tool-augmented MLLMs to construct multi-turn QA instances. To further this goal, we introduce \textsc{InterMT-Bench} to assess the ability of MLLMs in assisting judges with multi-turn, multimodal tasks. We demonstrate the utility of \textsc{InterMT} through applications such as judge moderation and further reveal the \textit{multi-turn scaling law} of judge model. We hope the open-source of our data can help facilitate further research on aligning current MLLMs to the next step.

Spotlight
Offline Guarded Safe Reinforcement Learning for Medical Treatment Optimization Strategies

Runze Yan, Xun Shen, Akifumi Wachi, Sebastien Gros, Anni Zhao, Xiao Hu

Expand abstract

When applying offline reinforcement learning (RL) in healthcare scenarios, the out-of-distribution (OOD) issues pose significant risks, as inappropriate generalization beyond clinical expertise can result in potentially harmful recommendations. While existing methods like conservative Q-learning (CQL) attempt to address the OOD issue, their effectiveness is limited by only constraining action selection by suppressing uncertain actions. This action-only regularization imitates clinician actions that prioritize short-term rewards, but it fails to regulate downstream state trajectories, thereby limiting the discovery of improved long-term treatment strategies. To safely improve policy beyond clinician recommendations while ensuring that state-action trajectories remain in-distribution, we propose \textit{Offline Guarded Safe Reinforcement Learning} ($\mathsf{OGSRL}$), a theoretically grounded model-based offline RL framework. $\mathsf{OGSRL}$ introduces a novel dual constraint mechanism for improving policy with reliability and safety. First, the OOD guardian is established to specify clinically validated regions for safe policy exploration. By constraining optimization within these regions, it enables the reliable exploration of treatment strategies that outperform clinician behavior by leveraging the full patient state history, without drifting into unsupported state-action trajectories. Second, we introduce a safety cost constraint that encodes medical knowledge about physiological safety boundaries, providing domain-specific safeguards even in areas where training data might contain potentially unsafe interventions. Notably, we provide theoretical guarantees on safety and near-optimality: policies that satisfy these constraints remain in safe and reliable regions and achieve performance close to the best possible policy supported by the data. When evaluated on the MIMIC-III sepsis treatment dataset, $\mathsf{OGSRL}$ demonstrated significantly better OOD handling than baselines. $\mathsf{OGSRL}$ achieved a 78\% reduction in mortality estimates and a 51\% increase in reward compared to clinician decisions.

Spotlight
Does Reinforcement Learning Really Incentivize Reasoning Capacity in LLMs Beyond the Base Model?

Yang Yue, Zhiqi Chen, Rui Lu, Andrew Zhao, Zhaokai Wang, Shiji Song, Gao Huang

Expand abstract

Reinforcement Learning with Verifiable Rewards (RLVR) has recently demonstrated notable success in enhancing the reasoning performance of large language models (LLMs), particularly in mathematics and programming tasks. It is widely believed that, similar to how traditional RL helps agents to explore and learn new strategies, RLVR enables LLMs to continuously self-improve, thus acquiring novel reasoning abilities that exceed the capacity of the corresponding base models. In this study, we take a critical look at \textit{the current state of RLVR} by systematically probing the reasoning capability boundaries of RLVR-trained LLMs across diverse model families, RL algorithms, and math/coding/visual reasoning benchmarks, using pass@\textit{k} at large \textit{k} values as the evaluation metric. While RLVR improves sampling efficiency towards the correct path, we surprisingly find that current training does \emph{not} elicit fundamentally new reasoning patterns. We observe that while RLVR-trained models outperform their base models at smaller values of $k$ (\eg, $k$=1), base models achieve higher pass@$k$ score when $k$ is large. Moreover, we observe that the reasoning capability boundary of LLMs often narrows as RLVR training progresses. Further coverage and perplexity analysis shows that the reasoning paths generated by RLVR models are already included in the base models' sampling distribution, suggesting that their reasoning abilities originate from and are \textit{bounded} by the base model. From this perspective, treating the base model as an upper bound, our quantitative analysis shows that six popular RLVR algorithms perform similarly and remain far from optimal in fully leveraging the potential of the base model. In contrast, we find that distillation can introduce new reasoning patterns from the teacher and genuinely expand the model’s reasoning capabilities. Taken together, our findings suggest that current RLVR methods have not fully realized the potential of RL to elicit genuinely novel reasoning abilities in LLMs. This underscores the need for improved RL paradigms—such as continual scaling and multi-turn agent-environment interaction—to unlock this potential.

Oral
Model-Based Policy Adaptation for Closed-Loop End-to-end Autonomous Driving

Haohong Lin, Yunzhi Zhang, Wenhao Ding, Jiajun Wu, Ding Zhao

Expand abstract

End-to-end (E2E) autonomous driving models have demonstrated strong performance in open-loop evaluations but often suffer from cascading errors and poor generalization in closed-loop settings. To address this gap, we propose Model-based Policy Adaptation (MPA), a general framework that enhances the robustness and safety of pretrained E2E driving agents during deployment. MPA first generates diverse counterfactual trajectories using a geometry-consistent simulation engine, exposing the agent to scenarios beyond the original dataset. Based on this generated data, MPA trains a diffusion-based policy adapter to refine the base policy’s predictions and a multi-step Q value model to evaluate long-term outcomes. At inference time, the adapter proposes multiple trajectory candidates, and the Q value model selects the one with the highest expected utility. Experiments on the nuScenes benchmark using a photorealistic closed-loop simulator demonstrate that MPA significantly improves performance across in-domain, out-of-domain, and safety-critical scenarios. We further investigate how the scale of counterfactual data and inference-time guidance strategies affect overall effectiveness.

Poster
Self-Verifying Reflection Helps Transformers with CoT Reasoning

Zhongwei Yu, Wannian Xia, Xue Yan, bo xu, Haifeng Zhang, Yali Du, Jun Wang

Expand abstract

Advanced large language models (LLMs) frequently reflect in reasoning chain-of-thoughts (CoTs), where they self-verify the correctness of current solutions and explore alternatives. However, given recent findings that LLMs detect limited errors in CoTs, how reflection contributes to empirical improvements remains unclear. To analyze this issue, in this paper, we present a minimalistic reasoning framework to support basic self-verifying reflection for small transformers without natural language, which ensures analytic clarity and reduces the cost of comprehensive experiments. Theoretically, we prove that self-verifying reflection guarantees improvements if verification errors are properly bounded. Experimentally, we show that tiny transformers, with only a few million parameters, benefit from self-verification in both training and reflective execution, reaching remarkable LLM-level performance in integer multiplication and Sudoku. Similar to LLM results, we find that reinforcement learning (RL) improves in-distribution performance and incentivizes frequent reflection for tiny transformers, yet RL mainly optimizes shallow statistical patterns without faithfully reducing verification errors. In conclusion, integrating generative transformers with discriminative verification inherently facilitates CoT reasoning, regardless of scaling and natural language.

Poster
Blindfolded Experts Generalize Better: Insights from Robotic Manipulation and Videogames

Ev Zisselman, Mirco Mutti, Shelly Francis-Meretzki, Elisei Shafer, Aviv Tamar

Expand abstract

Behavioral cloning is a simple yet effective technique for learning sequential decision-making from demonstrations. Recently, it has gained prominence as the core of foundation models for the physical world, where achieving generalization requires countless demonstrations of a multitude of tasks. Typically, a human expert with full information on the task demonstrates a (nearly) optimal behavior. In this paper, we propose to hide some of the task's information from the demonstrator. This ``blindfolded'' expert is compelled to employ non-trivial *exploration* to solve the task. We show that cloning the blindfolded expert generalizes better to unseen tasks than its fully-informed counterpart. We conduct experiments of real-world robot peg insertion tasks with (limited) human demonstrations, alongside videogames from the Procgen benchmark. Additionally, we support our findings with theoretical analysis, which confirms that the generalization error scales with $\sqrt{I/m}$, where $I$ measures the amount of task information available to the demonstrator, and $m$ is the number of demonstrated tasks. Both theory and practice indicate that cloning blindfolded experts generalizes better with fewer demonstrated tasks. Project page with videos and code: [https://sites.google.com/view/blindfoldedexperts/home](https://sites.google.com/view/blindfoldedexperts/home)

Poster
Adaptive Context Length Optimization with Low-Frequency Truncation for Multi-Agent Reinforcement Learning

Wenchang Duan, Yaoliang Yu, Jiwan He, Yi Shi

Expand abstract

Recently, deep multi-agent reinforcement learning (MARL) has demonstrated promising performance for solving challenging tasks, such as long-term dependencies and non-Markovian environments. Its success is partly attributed to conditioning policies on large fixed context length. However, such large fixed context lengths may lead to limited exploration efficiency and redundant information. In this paper, we propose a novel MARL framework to obtain adaptive and effective contextual information. Specifically, we design a central agent that dynamically optimizes context length via temporal gradient analysis, enhancing exploration to facilitate convergence to global optima in MARL. Furthermore, to enhance the adaptive optimization capability of the context length, we present an efficient input representation for the central agent, which effectively filters redundant information. By leveraging a Fourier-based low-frequency truncation method, we extract global temporal trends across decentralized agents, providing an effective and efficient representation of the MARL environment. Extensive experiments demonstrate that the proposed method achieves state-of-the-art (SOTA) performance on long-term dependency tasks, including PettingZoo, MiniGrid, Google Research Football (GRF), and StarCraft Multi-Agent Challenge v2 (SMACv2).

Poster
Reinforced Active Learning for Large-Scale Virtual Screening with Learnable Policy Model

Yicong Chen, Jiahua Rao, Jiancong Xie, Dahao Xu, Zhen Wang, Yuedong Yang

Expand abstract

Virtual Screening (VS) is vital for drug discovery but struggles with low hit rates and high computational costs. While Active Learning (AL) has shown promise in improving the efficiency of VS, traditional methods rely on inflexible and handcrafted heuristics, limiting adaptability in complex chemical spaces, particularly in balancing molecular diversity and selection accuracy. To overcome these challenges, we propose GLARE, a reinforced active learning framework that reformulates VS as a Markov Decision Process (MDP). Using Group Relative Policy Optimization (GRPO), GLARE dynamically balances chemical diversity, biological relevance, and computational constraints, eliminating the need for inflexible heuristics. Experiments show GLARE outperforms state-of-the-art AL methods, with a 64.8% average improvement in Enrichment Factors (EF). Additionally, GLARE enhances the performance of VS foundation models like DrugCLIP, achieving up to an 8-fold improvement in EF$_{0.5\\%}$ with as few as 15 active molecules. These results highlight the transformative potential of GLARE for adaptive and efficient drug discovery.

Poster