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Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 卷号: 9, 期号: 11, 页码: 2725-2732
Authors:  Hu, Deping;  Xie, Yu;  Li, Xusong;  Li, Lingyue;  Lan, Zhenggang
Favorite  |  View/Download:76/0  |  Submit date:2018/12/21
Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 10, 页码: 4611-4623
Authors:  Li, Xusong;  Xie, Yu;  Hu, Deping;  Lan, Zhenggang
Favorite  |  View/Download:181/0  |  Submit date:2017/12/04