#nmr-spectroscopy News & Analysis

2 articles tagged with #nmr-spectroscopy. AI-curated summaries with sentiment analysis and key takeaways from 50+ sources.

2 articles

AIBullisharXiv – CS AI · Jun 237/10

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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.

AINeutralarXiv – CS AI · Mar 27/1012

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Representing local protein environments with atomistic foundation models

Researchers developed a novel method to represent local protein environments using atomistic foundation models (AFMs), creating embeddings that capture both structural and chemical features. The approach enables construction of data-driven priors for biomolecular environments and achieves state-of-the-art accuracy in physics-informed chemical shift prediction for NMR spectroscopy.