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Updated: Mar 3, 2026

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在粗粒度分子建模中,系统地选择对称函数用于可转移的神经网络潜力

Maksim Posysoev1, Alexander P Lyubartsev1

  • 1Department of Chemistry, Stockholm University, SE-106 91 Stockholm, Sweden.

The Journal of chemical physics
|March 2, 2026
PubMed
概括

使用神经网络 (NN) 开发可转移粗粒度 (CG) 模型是通过选择描述符的系统工作流来改进的. 这种方法提高了分子模拟的准确性和可转移性,特别是对于复杂的混合物,如甲醇-水.

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