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粗粒化的机器学习势的神经网络构建的方法,CGnet CGsuchnet 。。。
发布时间:2023-06-14

1. CGnet 

   Machine Learning of Coarse-Grained Molecular Dynamics Force Fields : ACS Cent. Sci. 2019, 5, 755767

2. DeePCG 

   DeePCG WE: Constructing coarse-grained models via deep neural networks. J Chem Phys 2018, 149, 034101.

3. CGSchNet 

Coarse graining molecular dynamics with graph neural networks J. Chem. Phys. 153, 194101 (2020)

  "we describe SchNet and introduce our adaptation of SchNet to the coarse graining problem by incorporating it into a CGnet to create a hybrid“CGSchNet” architecture. "