6 citations · 18 across the 10 of their papers we have counts for
10 papers
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking
Jiaxian Yan, Zaixi Zhang, Jintao Zhu +3
Molecular docking, a technique for predicting ligand binding poses, is crucial in structure-based drug design for understanding protein-ligand interactions. Recent advancements in…
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…
Towards Few-shot Self-explaining Graph Neural Networks
Jingyu Peng, Qi Liu, Linan Yue +3
Recent advancements in Graph Neural Networks (GNNs) have spurred an upsurge of research dedicated to enhancing the explainability of GNNs, particularly in critical domains such as…
FedGT: Federated Node Classification with Scalable Graph Transformer
Zaixi Zhang, Qingyong Hu, Yang Yu +2
Graphs are widely used to model relational data. As graphs are getting larger and larger in real-world scenarios, there is a trend to store and compute subgraphs in multiple local…
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking
Jiaxian Yan, Zaixi Zhang, Kai Zhang +1
Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs…
Sparse Attention-Based Neural Networks for Code Classification
Ziyang Xiang, Zaixi Zhang, Qi Liu
Categorizing source codes accurately and efficiently is a challenging problem in real-world programming education platform management. In recent years, model-based approaches utili…
AdaptSSR: Pre-training User Model with Augmentation-Adaptive Self-Supervised Ranking
Yang Yu, Qi Liu, Kai Zhang +7
User modeling, which aims to capture users' characteristics or interests, heavily relies on task-specific labeled data and suffers from the data sparsity issue. Several recent stud…
Full-Atom Protein Pocket Design via Iterative Refinement
Zaixi Zhang, Zepu Lu, Zhongkai Hao +2
The design of \emph{de novo} functional proteins that bind specific ligand molecules is paramount in therapeutics and bio-engineering. A critical yet formidable task in this endeav…
Geometric Deep Learning for Structure-Based Drug Design: A Survey
Zaixi Zhang, Jiaxian Yan, Yining Huang +4
Structure-based drug design (SBDD) leverages the three-dimensional geometry of proteins to identify potential drug candidates. Traditional approaches, rooted in physicochemical mod…