Yanbing Liu
Publications
MOF-Sleuth: Tool-Grounded Reward Alignment for Explainable Fine-Grained MOF CIF Auditing
Large metal-organic framework (MOF) databases support simulation, screening, and machine learning through crystallographic information files (CIFs). Subtle chemical and structural errors in these inputs can compromise downstream results and hinder manual inspection. LLM advances in computational chemistry offer paths beyond predictive screening toward fine-grained diagnosis with evidence-grounded explanations. However, two challenges remain: (i) limited fine-grained attribution: MOF-specific validators and machine-learning models scale detection but provide fixed checks, readiness scores, or coarse labels rather than evidence-grounded explanations; and (ii) unreliable CIF reasoning: direct LLM auditing is costly and unreliable because chemical evidence is implicit across atom-site records and requires geometric, connectivity, occupancy, and charge calculations. Both stem from weak coupling between chemical evidence and language-model explanation. We introduce MOF-Sleuth, a reinforcement-guided CIF auditing agent with two modules: a deterministic Forensic Lab and a Sleuth reasoning engine. The Lab derives composition, geometry, connectivity, occupancy, coordination, and charge evidence, and Sleuth uses this evidence to produce an evidence-grounded explanation, error types, and a binary decision. Reward-guided reinforcement learning (RL) turns tool measurements into chemical explanation-level supervision, rewarding not only the final answer but also cited chemical evidence and evidence-supported diagnoses. We introduce Chemically Grounded Diagnosis (Chem-GD), a metric that assesses whether a correct diagnosis is explained by factual, relevant CIF-derived evidence. Across four benchmarks, MOF-Sleuth establishes state-of-the-art performance among LLM-based approaches and MOF-specific machine-learning methods, demonstrating gains in detection, attribution, and grounded explanation quality.
PRISMA: Reinforcement Learning Guided Two-Stage Policy Optimization in Multi-Agent Architecture for Open-Domain Multi-Hop Question Answering
Answering real-world open-domain multi-hop questions over massive corpora is a critical challenge in Retrieval-Augmented Generation (RAG) systems. Recent research employs reinforcement learning (RL) to end-to-end optimize the retrieval-augmented reasoning process, directly enhancing its capacity to resolve complex queries. However, reliable deployment is hindered by two obstacles. 1) Retrieval Collapse: iterative retrieval over large corpora fails to locate intermediate evidence containing bridge answers without reasoning-guided planning, causing downstream reasoning to collapse. 2) Learning Instability: end-to-end trajectory training suffers from weak credit assignment across reasoning chains and poor error localization across modules, causing overfitting to benchmark-specific heuristics that limit transferability and stability. To address these problems, we propose PRISMA, a decoupled RL-guided framework featuring a Plan-Retrieve-Inspect-Solve-Memoize architecture. PRISMA's strength lies in reasoning-guided collaboration: the Inspector provides reasoning-based feedback to refine the Planner's decomposition and fine-grained retrieval, while enforcing evidence-grounded reasoning in the Solver. We optimize individual agent capabilities via Two-Stage Group Relative Policy Optimization (GRPO). Stage I calibrates the Planner and Solver as specialized experts in planning and reasoning, while Stage II utilizes Observation-Aware Residual Policy Optimization (OARPO) to enhance the Inspector's ability to verify context and trigger targeted recovery. Experiments show that PRISMA achieves state-of-the-art performance on ten benchmarks and can be deployed efficiently in real-world scenarios.