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

arXiv · AI, language, vision and robotics · article · Aug 31, 2026 · UTC

Spectroscopic structure elucidation is central to molecular analysis, but recent Large Language Model (LLM)-based methods mostly formulate it as direct spectrum-to-SMILES generation. Although this paradigm can leverage paired spectral data, it does not explicitly model the analytical workflow used by spectroscopists, such as diagnostic peak interpretation, fragment reasoning, formula constraints, and chemical consistency checking. In this paper, we introduce S3C-LLM, a skill-guided and code-grounded agentic LLM for spectrum-to-structure elucidation. Rather than directly predicting a molecule,

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