Author

Xiaoyong Wei

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Open access Jul 2026

RelAgent: a multi-agent solution for molecular relationship grounding

RelAgent decomposes the task into three interpretable stages: entity extraction, substructure localization, and ontology-guided relationship reasoning, and then uses verifier agents to rank structurally plausible candidates to support fine-grained reasoning over molecular substructure.

Rubing Chen, Jiaxin Wu, C. Zhang et al. · Bioinformatics · 0 citations

Preprint Jul 2026

Do LLMs Truly Generalize in the Molecular Domain? A Perturbation-Based Analysis

A Molecular Perturbation framework that generates syntax-valid structural variants of training molecules under controlled Graph Edit Distance (GED) to probe the manifold regularity of molecular LLMs and suggests that it can partially expand the local trust region and offer a promising direction for stabilizing molecular LLMs against structural variation.

Jiatong Li, Weida Wang, Changmeng Zheng et al. · 0 citations