NMRAgent is an evidential LLM agent for NMR-based molecular structure elucidation that improves accuracy on novel scaffolds and demonstrates utility on real natural products.
Nmrgym: A comprehensive benchmark for nuclear magnetic resonance based molecular structure elucidation.arXiv preprint arXiv:2601.15763, 2026
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Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent
NMRAgent is an evidential LLM agent for NMR-based molecular structure elucidation that improves accuracy on novel scaffolds and demonstrates utility on real natural products.