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Updated: Jul 24, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
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使用量子化学辅助机器学习准确预测有机分子的亚底离子电离潜力

Naveen K Dandu1,2,3, Logan Ward2,4, Rajeev S Assary1,2

  • 1Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.

The journal of physical chemistry. A
|July 5, 2023
PubMed
概括

机器学习模型准确地预测有机分子的离子电位 (IP). 将量子化学计算与ML结合起来,可以实现高精度,使分子性质的有效选成为可能.

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