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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UltraNMR is a large foundation model pre-trained on 158M simulated NMR spectra that transfers to experimental data, achieving SOTA on structure analysis tasks and enabling a 94M-molecule spectral library plus real-world natural product elucidation.
citing papers explorer
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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.
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A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis
UltraNMR is a large foundation model pre-trained on 158M simulated NMR spectra that transfers to experimental data, achieving SOTA on structure analysis tasks and enabling a 94M-molecule spectral library plus real-world natural product elucidation.