Article

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

2026-08-27

Abstract excerpt

<title>Abstract</title> <p>Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structu...

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Literature Corpus work: cab27956-8ee4-55c7-a331-b3eb55870606
DOI: 10.21203/rs.3.rs-10343432/v1

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