Dept. of Comp. Sci. & Tech., Institute for AI, Tsinghua-Huawei Joint Center for AI, BNRist Center, State Key Lab for Intell. Tech. & Sys., Tsinghua University, Beijing, China; Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China; Beijing Key Laboratory of Big Data Management and Analysis Methods, Beijing, China
Fan Bao, Min Zhao, Zhongkai Hao, Peiyao Li, Chongxuan Li, Jun Zhu
score-based model;diffusion model;inverse molecular design;energy guidance;molecule generation;equivariance
Equivariant Energy-Guided SDE for Inverse Molecular Design