44 citations · 77 across the 5 of their papers we have counts for
5 papers
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
Zaixi Zhang, Mengdi Wang, Qi Liu
Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically…
Generalized Protein Pocket Generation with Prior-Informed Flow Matching
Zaixi Zhang, Marinka Zitnik, Qi Liu
Designing ligand-binding proteins, such as enzymes and biosensors, is essential in bioengineering and protein biology. One critical step in this process involves designing protein…
Hierarchical Graph Transformer with Adaptive Node Sampling
Zaixi Zhang, Qi Liu, Qingyong Hu +1
The Transformer architecture has achieved remarkable success in a number of domains including natural language processing and computer vision. However, when it comes to graph-struc…
Model Inversion Attacks against Graph Neural Networks
Zaixi Zhang, Qi Liu, Zhenya Huang +3
Many data mining tasks rely on graphs to model relational structures among individuals (nodes). Since relational data are often sensitive, there is an urgent need to evaluate the p…
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Zaixi Zhang, Qi Liu, Hao Wang +2
Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success i…