基于集体变量的增强采样:从人类学习到机器学习

Haohao Fu1,2, Hengwei Bian1,2, Xueguang Shao1,2

  • 1Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Tianjin 300071, China.

概括

增强采样模拟使用集体变量 (CV) 来研究复杂的过程. 机器学习提供了一种强大的方法来确定最佳的CV,以提高模拟效率和分子动态的准确性.

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Sampling Plans01:23

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