180 citations · 526 across the 7 of their papers we have counts for
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cs.LG2022★ 23 cited
Generative Coarse-Graining of Molecular Conformations
Wujie Wang, Minkai Xu, Chen Cai +5
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, s…
cs.LG2021★ 20 cited
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Minkai Xu, Wujie Wang, Shitong Luo +4
Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two ste…