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E ((n) 均等变量图 神经网络用于学习分子的交互性质

Kieran Nehil-Puleo1, Co D Quach2, Nicholas C Craven1

  • 1Interdisciplinary Material Science Program, Vanderbilt University, Nashville, Tennessee 37235, United States.

The journal of physical chemistry. B
|January 17, 2024
PubMed
概括

我们开发了一个交互等价图神经网络 (IEGNN) 来预测分子相互作用的化学性质. 这种新型模型擅长从3D分子结构中学习,在预测三维学性质方面表现优于现有的方法.

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