使

Ethan R Curtis1,2, Todd J Martínez1,2

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, United States.

概括

我们开发了一种自动化方法来适应分子力学力场,提高复杂分子的模拟精度. 这种代方法通过使用量子力学数据和验证集来优化参数,以防止过拟合.

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