S3C-LLM: Skill-Code Guided Agentic Language Models for Spectrum-to-Structure Elucidation

Xuanle Zhao, Xinyuan Cai, Xiang Cheng +1

Spectroscopic structure elucidation is central to molecular analysis, but recent Large Language Model (LLM)-based methods mostly formulate it as direct spectrum-to-SMILES generatio…