115 citations · 145 across the 4 of their papers we have counts for
4 papers
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design
Zaixi Zhang, Qi Liu, Chee-Kong Lee +2
Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine…
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…
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction
Zhongkai Hao, Chengqiang Lu, Zheyuan Hu +5
Molecular property prediction (e.g., energy) is an essential problem in chemistry and biology. Unfortunately, many supervised learning methods usually suffer from the problem of sc…