42 citations · 75 across the 9 of their papers we have counts for
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cs.CE2022★ 2 cited
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations
Fang Wu, Stan Z. Li
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to acce…
cs.CE2022★ 42 cited
Pre-training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding
Fang Wu, Shuting Jin, Yinghui Jiang +7
The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. None…