195 citations · 551 across the 15 of their papers we have counts for
4 papers · 1 filter
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Xingang Peng, Shitong Luo, Jiaqi Guan +3
Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the spe…
Equivariant Point Cloud Analysis via Learning Orientations for Message Passing
Shitong Luo, Jiahan Li, Jiaqi Guan +4
Equivariance has been a long-standing concern in various fields ranging from computer vision to physical modeling. Most previous methods struggle with generality, simplicity, and e…
A 3D Generative Model for Structure-Based Drug Design
Shitong Luo, Jiaqi Guan, Jianzhu Ma +1
We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep…
Orientation-Aware Graph Neural Networks for Protein Structure Representation Learning
Jiahan Li, Shitong Luo, Congyue Deng +5
By folding into particular 3D structures, proteins play a key role in living beings. To learn meaningful representation from a protein structure for downstream tasks, not only the…