Hongcai Liu1, Shuai Guan1, Zhuofan Wang1

  • 1Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China.

JACS Au
|November 28, 2025
PubMed
概括

一种新的机器学习方法miSCF有效地使用原子和几何数据预测分子电子结构. 它提供了高精度与最小的训练数据,减少量子化学计算的计算成本.

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