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Updated: Feb 4, 2026

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不需要梯度:在没有参考梯度的情况下,非adiabatic分子动态的ML驱动的传播

Mikołaj Martyka1, Joanna Jankowska1, Hans Lischka2

  • 1University of Warsaw, Faculty of Chemistry 02-093 Warsaw Poland jjankowska@chem.uw.edu.pl.

Chemical science
|February 2, 2026
PubMed
概括

机器学习现在可以实现无梯度的非adiabatic分子动力学 (NAMD) 模拟. 这一突破使得复杂的兴奋状态动态计算以前是不可能的,因为无法使用的分析梯度.

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