Jintu Zhang1,2, Luigi Bonati2, Enrico Trizio2

  • 1Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058 ,Zhejiang ,China.

概括

本研究引入了使用图形神经网络设计集体变量 (CV) 的全自动方法,绕过了用户定义描述符的需求. 这种方法通过从原子坐标直接学习相关物理来增强罕见事件的计算研究.

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