RelAgent: a multi-agent solution for molecular relationship grounding.

motivationMolecular captions, patents, and medicinal-chemistry notes describe substructures and their relations in natural language, whereas computational models operate on formal representations such as SMILES. Bridging this semantic-structural gap is important for patent interpretation, structural relationship analysis, and controllable molecular editing, yet current large language models struggle to ground textual references to precise molecular components.

resultsWe propose RelAgent, a cooperative multi-agent framework 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. This design supports fine-grained reasoning over molecular substructure and substantially improves performance on the MolGround benchmark. RelAgent achieves 81.4% entity-extraction F1, 56.0% exact-match localization F1, and 54.6% relationship F1 on an open-source LLaMA3.1-8B model, improving the REL F1 from 0.1% to 54.6% and exceeding the vanilla Gemini-3.1-Pro baseline in our experiments. These results indicate that agentic, structure-aware reasoning is a practical direction for interpretable molecular understanding in bioinformatics. AVAILABILITY AND IMPLEMENTATION: The source code for RelAgent is available at https://github.com/Anya-RB-Chen/RelAgent.