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candidate calibration 1chemical informatics 1infrared spectroscopy 1model-agnostic 1molecular structure prediction 1

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cs.LG2026

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

Zheng Fang, Chen Yang, Yusen Tan +9

Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck…