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增强NMR对原子中的分子机器学习模型的屏蔽预测,使用邻近信息的表示

Surajit Das1, Raghunathan Ramakrishnan1

  • 1Tata Institute of Fundamental Research, Hyderabad 500046, India.

The Journal of chemical physics
|January 23, 2026
PubMed
概括

新的原子描述器改进了机器学习 (ML) 模型,用于预测核磁共振 (NMR) 屏蔽. 波袋辐射基函数描述器 (aBoB-RBF(4) 为NMR光谱学提供了高精度和高效率.

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