Cong Cao
Publications
Self-Authored Verification Is Unreliable in Heuristic Self-Improving Agents
Self-improving agents accumulate capability by repeatedly rewriting procedural policies, controllers, or heuristic rules. They typically rely on self-authored tests or metrics to decide whether to accept subsequent edits. The agent controls both the optimized object and its verifier. As a result, self-assigned scores can remain near perfect while real deployment performance degrades or stays low. We study this problem through the verifier--deployment gap. This gap refers to the discrepancy between an agent's self-authored verification signal and a sealed deployment evaluation that the agent cannot observe or access. We ask how self-authored verification fails under iterative policy-and-test rewriting, how the failure changes with capability, and how little exogenous trust is sufficient to prevent real regressions from being deployed. To address this problem, we introduce a Sealed Exogenous Acceptance Loop (SEAL). SEAL retains self-authored tests but compares each candidate with the incumbent through a fixed harness-side audit. The agent cannot author or inspect the audit, receives only accept/reject, and the whole incumbent state is retained after a clear regression. Our experiments show that this problem often appears in heuristic learning settings. These settings require trial-and-error discovery of the target objective. We further find that failures of self-written verification are stratified by capability. Weaker agents tend to damage previously acquired strategies behind easy self-tests. Stronger agents are more stable, but they still mismeasure the deployment distribution. Standard self-written constraints do not reliably close this gap. In contrast, SEAL outperforms unprotected baselines across six models and three random seeds. Reliable self-improvement need not abandon self-verification, but it requires at least one deployment-acceptance signal outside the agent's control.
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.
A Hierarchical Error-Corrective Graph Framework for Autonomous Agents with LLM-Based Action Generation
We propose a Hierarchical Error-Corrective Graph FrameworkforAutonomousAgentswithLLM-BasedActionGeneration(HECG),whichincorporates three core innovations: (1) Multi-Dimensional Transferable Strategy (MDTS): by integrating task quality metrics (Q), confidence/cost metrics (C), reward metrics (R), and LLM-based semantic reasoning scores (LLM-Score), MDTS achieves multi-dimensional alignment between quantitative performance and semantic context, enabling more precise selection of high-quality candidate strate gies and effectively reducing the risk of negative transfer. (2) Error Matrix Classification (EMC): unlike simple confusion matrices or overall performance metrics, EMC provides structured attribution of task failures by categorizing errors into ten types, such as Strategy Errors (Strategy Whe) and Script Parsing Errors (Script-Parsing-Error), and decomposing them according to severity, typical actions, error descriptions, and recoverability. This allows precise analysis of the root causes of task failures, offering clear guidance for subsequent error correction and strategy optimization rather than relying solely on overall success rates or single performance metrics. (3) Causal-Context Graph Retrieval (CCGR): to enhance agent retrieval capabilities in dynamic task environments, we construct graphs from historical states, actions, and event sequences, where nodes store executed actions, next-step actions, execution states, transferable strategies, and other relevant information, and edges represent causal dependencies such as preconditions for transitions between nodes. CCGR identifies subgraphs most relevant to the current task context, effectively capturing structural relationships beyond vector similarity, allowing agents to fully leverage contextual information, accelerate strategy adaptation, and improve execution reliability in complex, multi-step tasks.
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.