Wanli Ouyang
Famous AuthorPublications
OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.
StraTA: Incentivizing Agentic Reinforcement Learning with Strategic Trajectory Abstraction
Large language models (LLMs) are increasingly used as interactive agents, but optimizing them for long-horizon decision making remains difficult because current methods are largely purely reactive, which weakens both exploration and credit assignment over extended trajectories. In this work, we present Strategic Trajectory Abstraction (StraTA), a simple framework that introduces an explicit trajectory-level strategy into agentic reinforcement learning (RL). StraTA samples a compact strategy from the initial task state, conditions subsequent actions on that strategy, and trains strategy generation and action execution jointly with a hierarchical GRPO-style rollout design, further enhanced by diverse strategy rollout and critical self-judgment. Experiments on ALFWorld, WebShop, and SciWorld show that StraTA consistently improves both sample efficiency and final performance over strong baselines. StraTA reaches success rates of 93.1% on ALFWorld and 84.2% on WebShop. On SciWorld, StraTA attains a 63.5% overall score, outperforming frontier closed-source models.
Small Model as Master Orchestrator: Learning Unified Agent-Tool Orchestration with Parallel Subtask Decomposition
Multi-agent systems (MAS) demonstrate clear advantages in tackling complex problems by coordinating diverse agents and external tools. However, most existing orchestration methods rely on static workflows or serial agent scheduling, and are further constrained by heterogeneous interface protocols between tools and agents. This leads to high system complexity and poor extensibility. To mitigate these issues, we propose Agent-as-Tool, a unified parallel orchestration paradigm that abstracts both agents and tools into a standardized, learnable action space with protocol normalization and explicit state feedback. Building on this paradigm, we train a lightweight orchestrator, ParaManager, which decouples planning decisions from subtask solving, enabling state-aware parallel subtask decomposition, delegation, and asynchronous execution. For training, we adopt a two-stage ParaManager training pipeline. It improves robustness by incorporating supervised fine-tuning (SFT) trajectories equipped with recovery mechanisms, and further applies reinforcement learning (RL) to achieve an optimal balance among task success, protocol compliance, diversity, and reasoning efficiency. Experiments show that ParaManager achieves strong performance across multiple benchmarks and exhibits robust generalization under unseen model pools.
An SO(3)-equivariant reciprocal-space neural potential for long-range interactions
Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning interatomic potentials. Although modern SO(3)-equivariant neural potentials achieve high accuracy for short-range chemistry, they cannot represent the anisotropic, slowly decaying multipolar correlations governing realistic materials, while existing long-range extensions either break SO(3) equivariance or fail to maintain energy-force consistency. Here we introduce EquiEwald, a unified neural interatomic potential that embeds an Ewald-inspired reciprocal-space formulation within an irreducible SO(3)-equivariant framework. By performing equivariant message passing in reciprocal space through learned equivariant k-space filters and an equivariant inverse transform, EquiEwald captures anisotropic, tensorial long-range correlations without sacrificing physical consistency. Across periodic and aperiodic benchmarks, EquiEwald captures long-range electrostatic behavior consistent with ab initio reference data and consistently improves energy and force accuracy, data efficiency, and long-range extrapolation. These results establish EquiEwald as a physically principled paradigm for long-range-capable machine-learning interatomic potentials.