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MALinZero: Efficient Low-Dimensional Search for Mastering Complex Multi-Agent Planning

Neural Information Processing Systems

Monte Carlo Tree Search (MCTS), which leverages Upper Confidence Bound for Trees (UCTs) to balance exploration and exploitation through randomized sampling, is instrumental to solving complex planning problems. However, for multi-agent planning, MCTS is confronted with a large combinatorial action space that often grows exponentially with the number of agents. As a result, the branching factor of MCTS during tree expansion also increases exponentially, making it very difficult to efficiently explore and exploit during tree search. To this end, we propose MALinZero, a new approach to leverage low-dimensional representational structures on joint-action returns and enable efficient MCTS in complex multiagent planning. Our solution can be viewed as projecting the joint-action returns into the low-dimensional space representable using a contextual linear bandit problem formulation. We solve the contextual linear bandit problem with convex and ยต-smooth loss functions - in order to place more importance on better joint actions and mitigate potential representational limitations - and derive a linear Upper Confidence Bound applied to trees (LinUCT) to enable novel multi-agent exploration and exploitation in the low-dimensional space. We analyze the regret of MALinZero for low-dimensional reward functions and propose an (1 1e)approximation algorithm for the joint action selection by maximizing a sub-modular objective. MALinZero demonstrates state-of-the-art performance on multi-agent benchmarks such as matrix games, SMAC, and SMACv2, outperforming both model-based and model-free multi-agent reinforcement learning baselines with faster learning speed and better performance.


Atom of Thoughts for Markov LLMTest-Time Scaling

Neural Information Processing Systems

Large Language Models (LLMs) have achieved significant performance gains through test-time scaling methods. However, existing approaches often incur redundant computations due to the accumulation of historical dependency information during inference. To address this challenge, we leverage the memoryless property of Markov processes to minimize reliance on historical context and propose a Markovian reasoning process. This foundational Markov chain structure enables seamless integration with various test-time scaling methods, thereby improving their scaling efficiency. By further scaling up the Markovian reasoning chain through integration with techniques such as tree search and reflective refinement, we uncover an emergent atomic reasoning structure, where reasoning trajectories are decomposed into a series of self-contained, low-complexity atomic units. We name this design Atom of Thoughts (AOT). Extensive experiments demonstrate that AOT consistently outperforms existing baselines as computational budgets increase. Importantly, AOT integrates seamlessly with existing reasoning frameworks and different LLMs (both reasoning and non-reasoning), facilitating scalable, high-performance inference.We submit our code alongside this paper and will make it publicly available to facilitate reproducibility and future research.


No-Regret Thompson Sampling for Finite-Horizon Markov Decision Processes with Gaussian Processes

Neural Information Processing Systems

Thompson sampling (TS) is a powerful and widely used strategy for sequential decision-making, with applications ranging from Bayesian optimization to reinforcement learning (RL). Despite its success, the theoretical foundations of TS remain limited, particularly in settings with complex temporal structure such as RL. We address this gap by establishing no-regret guarantees for TS using models with Gaussian marginal distributions. Specifically, we consider TS in episodic RL with joint Gaussian process (GP) priors over rewards and transitions. We prove a regret bound of O( p KHฮ“(KH))over K episodes of horizon H, where ฮ“()captures the complexity of the GP model. Our analysis addresses several challenges, including the non-Gaussian nature of value functions and the recursive structure of Bellman updates, and extends classical tools such as the elliptical potential lemma to multi-output settings. This work advances the understanding of TS in RL and highlights how structural assumptions and model uncertainty shape its performance in finite-horizon Markov Decision Processes.


Dynamics-Aligned Latent Imagination in Contextual World Models for Zero-Shot Generalization

Neural Information Processing Systems

Contextual Markov Decision Processes (cMDP) model this challenge, but existing methods often require explicit context variables (e.g., friction, gravity), limiting their use when contexts are latent or hard to measure. We introduce Dynamics-Aligned Latent Imagination (DALI), a framework integrated within the Dreamer architecture that infers latent context representations from agent-environment interactions. By training a self-supervised encoder to predict forward dynamics, DALI generates actionable representations conditioning the world model and policy, bridging perception and control. We theoretically prove this encoder is essential for efficient context inference and robust generalization. DALI's latent space enables counterfactual consistency: Perturbing a gravity-encoding dimension alters imagined rollouts in physically plausible ways. On challenging cMDP benchmarks, DALI achieves significant gains over contextunaware baselines, often surpassing context-aware baselines in extrapolation tasks, enabling zero-shot generalization to unseen contextual variations.


Towards Understanding Transformers in Learning Random Walks

Neural Information Processing Systems

Transformers have proven highly effective across various applications, especially in handling sequential data such as natural languages and time series. However, transformer models often lack clear interpretability, and the success of transformers has not been well understood in theory. In this paper, we study the capability and interpretability of transformers in learning a family of classic statistical models, namely random walks on circles. We theoretically demonstrate that, after training with gradient descent, a one-layer transformer model can achieve optimal accuracy in predicting random walks. Importantly, our analysis reveals that the trained model is interpretable: the trained softmax attention serves as a token selector, focusing on the direct parent state; subsequently, the value matrix executes a onestep probability transition to predict the location of the next state based on this parent state. We also show that certain edge cases not covered by our theory are indeed failure cases, demonstrating that our theoretical conditions are tight. By investigating these success and failure cases, it is revealed that gradient descent with small initialization may fail or struggle to converge to a good solution in certain simple tasks even beyond random walks. Experiments are conducted to support our theoretical findings.


Revisiting Multi-Agent World Modeling from a Diffusion-Inspired Perspective

Neural Information Processing Systems

World models have recently attracted growing interest in Multi-Agent Reinforcement Learning (MARL) due to their ability to improve sample efficiency for policy learning. However, accurately modeling environments in MARL is challenging due to the exponentially large joint action space and highly uncertain dynamics inherent in multi-agent systems. To address this, we reduce modeling complexity by shifting from jointly modeling the entire state-action transition dynamics to focusing on the state space alone at each timestep through sequential agent modeling. Specifically, our approach enables the model to progressively resolve uncertainty while capturing the structured dependencies among agents, providing a more accurate representation of how agents influence the state. Interestingly, this sequential revelation of agents' actions in a multi-agent system aligns with the reverse process in diffusion models--a class of powerful generative models known for their expressiveness and training stability compared to autoregressive or latent variable models. Leveraging this insight, we develop a flexible and robust world model for MARL using diffusion models. Our method, Diffusion-Inspired Multi-Agent world model (DIMA), achieves state-of-the-art performance across multiple multi-agent control benchmarks, significantly outperforming prior world models in terms of final return and sample efficiency, including MAMuJoCo and Bi-DexHands. DIMA establishes a new paradigm for constructing multi-agent world models, advancing the frontier of MARL research.


APIGen-MT: Agentic PIpeline for Multi-Turn Data Generation via Simulated Agent-Human Interplay

Neural Information Processing Systems

Training effective AI agents for multi-turn interactions requires high-quality data that captures realistic human-agent dynamics, yet such data is scarce and expensive to collect manually. We introduce APIGen-MT, a two-phase framework that generates verifiable and diverse multi-turn agent data. In the first phase, our agentic pipeline produces detailed task blueprints with ground-truth actions, leveraging a committee of LLM reviewers and iterative feedback loops. These blueprints are then transformed into complete interaction trajectories through simulated humanagent interplay. We train a family of models--the xLAM-2-fc-rseries with sizes ranging from 1B to 70B parameters. Our models outperform frontier models such as GPT-4o and Claude 3.5 on ฯ„-bench and BFCL benchmarks, with the smaller models surpassing their larger counterparts, particularly in multi-turn settings, while maintaining superior consistency across multiple trials. Comprehensive experiments demonstrate that our verified blueprint-to-details approach yields highquality training data, enabling the development of more reliable, efficient, and capable agents. We open-source both the synthetic data collected and the trained xLAM-2-fc-rmodels to advance research in AI agents.


Self-Generated In-Context Examples Improve LLMAgents for Sequential Decision-Making Tasks

Neural Information Processing Systems

Improving Large Language Model (LLM) agents for sequential decision-making tasks typically requires extensive task-specific knowledge engineering--custom prompts, curated examples, and specialized observation/action spaces. We investigate a different approach where agents automatically improve by learning from their own successful experiences without human intervention. Our method constructs and refines a database of self-generated trajectories that serve as in-context examples for future tasks.



Encouraging metric-aware diversity in contrastive representation space

Neural Information Processing Systems

In cooperative Multi-Agent Reinforcement Learning (MARL), agents that share policy network parameters often learn similar behaviors, which hinders effective exploration and can lead to suboptimal cooperative policies. Recent advances have attempted to promote multi-agent diversity by leveraging the Wasserstein distance to increase policy differences. However, these methods cannot effectively encourage diverse policies due to ineffective Wasserstein distance caused by the policy similarity. To address this limitation, we propose Wasserstein Contrastive Diversity (WCD) exploration, a novel approach that promotes multi-agent diversity by maximizing the Wasserstein distance between the trajectory distributions of different agents in a latent representation space. To make the Wasserstein distance meaningful, we propose a novel next-step prediction method based on Contrastive Predictive Coding (CPC) to learn distinguishable trajectory representations. Additionally, we introduce an optimized kernel-based method to compute the Wasserstein distance more efficiently. Since the Wasserstein distance is inherently defined for two distributions, we extend it to support multiple agents, enabling diverse policy learning. Empirical evaluations across a variety of challenging multi-agent tasks demonstrate that WCD outperforms existing state-of-the-art methods, delivering superior performance and enhanced exploration.