AIBullisharXiv – CS AI · 10h ago7/10
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A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis
Researchers introduced UltraNMR, a foundation model trained on 158 million simulated nuclear magnetic resonance spectra that successfully bridges the gap between simulation and real-world molecular analysis. The model demonstrates state-of-the-art performance on experimental NMR tasks and has been applied to identify previously unknown natural products from Chinese herbal medicines, suggesting large-scale simulation pre-training can enable robust generalization in spectroscopy.