Microsoft Research AI4Science; University of Science and Technology of China; Gaoling School of Artificial Intelligence, Renmin University of China
Jinhua Zhu, Kehan Wu, Bohan Wang, Yingce Xia, Shufang Xie, Qi Meng, Lijun Wu, Tao Qin, Wengang Zhou, Houqiang Li, Tie-Yan Liu
Graph Neural Network;Ring;Molecular Modeling
$\mathcal{O}$-GNN: incorporating ring priors into molecular modeling