34th IUPAP Conference on Computational Physics(CCP2023)

Presentation information

Poster

Poster

Poster 1

Sat. Aug 5, 2023 4:10 PM - 6:10 PM Reception Hall (3F)

[PS1-36] Self-supervised learning method for molecular dynamics simulation using graph neural network to obtain molecular geometry features

*Satoki Ishiai1, Katsuhiro Endo1,2, Kenji Yasuoka1 (1. Keio University (Japan), 2. National Institute of Advanced Industrial Science and Technology (AIST) (Japan))

Keywords:machine learning, graph neural network, unsupervised learning, contrastive learning

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