Author

Yuqiang Li

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Jun 2026

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

Nuclear Magnetic Resonance spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise, so NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

Zheng Fang, Yang Chen, Yusen Tan et al. · arXiv.org · 0 citations