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

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cs.CE2026

NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation

Zheng Fang, Chen Yang, Hai-tao Yu +5

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating s…