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Xuan-Le Zhao

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#machine learning Preprint Aug 2026

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

S3C-LLM is introduced, a skill-guided and code-grounded agentic LLM for spectrum-to-structure elucidation that consistently outperforms current general LLMs and spectrum-specific models across spectra, while using less than 1/10th of SpectraLLM's training corpus.

Xuan-Le Zhao, Xinyu Cai, Xiang Cheng et al. · 0 citations