82 citations · 178 across the 10 of their papers we have counts for
3 papers · 1 filter
Group Ligands Docking to Protein Pockets
Jiaqi Guan, Jiahan Li, Xiangxin Zhou +5
Molecular docking is a key task in computational biology that has attracted increasing interest from the machine learning community. While existing methods have achieved success, t…
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
Xingang Peng, Jiaqi Guan, Qiang Liu +1
Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated a…
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
Jiaqi Guan, Wesley Wei Qian, Xingang Peng +3
Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted d…