24 citations · 127 across the 25 of their papers we have counts for
4 papers · 1 filter
FABind: Fast and Accurate Protein-Ligand Binding
Qizhi Pei, Kaiyuan Gao, Lijun Wu +7
Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements i…
De Novo Molecular Generation via Connection-aware Motif Mining
Zijie Geng, Shufang Xie, Yingce Xia +6
De novo molecular generation is an essential task for science discovery. Recently, fragment-based deep generative models have attracted much research attention due to their flexibi…
Unified 2D and 3D Pre-Training of Molecular Representations
Jinhua Zhu, Yingce Xia, Lijun Wu +5
Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represent…
Learning to Reweight with Deep Interactions
Yang Fan, Yingce Xia, Lijun Wu +5
Recently, the concept of teaching has been introduced into machine learning, in which a teacher model is used to guide the training of a student model (which will be used in real t…