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关于分子潜伏空间模拟器 (LSS) 的教程:分子系统的空间和时间连续数据驱动的替代动态模型

Michael S Jones1, Kirill Shmilovich1, Andrew L Ferguson1

  • 1Pritzker School of Molecular Engineering, The University of Chicago, 5640 South Ellis Avenue, Chicago, Illinois 60637, United States.

The journal of physical chemistry. A
|November 14, 2024
PubMed
概括

分子潜伏空间模拟器 (LSS) 通过学习替代模型来加速分子动力学模拟. 这种数据驱动的方法显著降低了计算成本,并提高了复杂分子行为的采样.

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