Department of Computer Science, George Mason University, Fairfax, VA, USA; School of Computing and Artificial Intelligence, Southwest Jiaotong University, Chengdu, China; Institute of Artificial Intelligence, Southwest Jiaotong University, Chengdu, China
Guikun Xu, Yongquan Jiang, PengChuan Lei, Yan Yang, Jim Chen
molecular conformation prediction;molecule modeling;graph neural network;graph transformer
GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation