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Geometry-enhanced Pre-training on Interatomic Potentials

Taoyong Cui,Chenyu Tang,Mao Su,Shufei Zhang, Yuqiang Li,Lei Bai,Yuhan Dong,Xingao Gong,Wanli Ouyang

NATURE MACHINE INTELLIGENCE（2024）

Cited 3|Views32
Key words
Materials Informatics,Molecular Docking,Materials Discovery,Molecular Dynamics,Homology Modeling
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