Wujie Wang — accepted AI-conference papers

2022

Generative Coarse-Graining of Molecular Conformations

Wujie Wang, Minkai Xu, Chen Cai, Benjamin K Miller, Tess Smidt, Yusu Wang +2

ICML 2022spotlight

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and therefore drastically accelerates simulation. However, such CG procedure induces information losses, which makes accurate backmapping, i.e., restoring fine-grained (F…

Cited by 48 Source ↗PDF ↗code ↗Scholar ↗

2021

An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming

Minkai Xu, Wujie Wang, Shitong Luo, Chence Shi, Yoshua Bengio, Rafael Gomez-Bombarelli +1

ICML 2021spotlight

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then generating a 3D structure through optimizing a distance geom…

Cited by 106 Source ↗PDF ↗code ↗Scholar ↗