Zhang, Zaixi

23 publications

TMLR 2026 Beyond Affinity: A Benchmark of 1d, 2D, and 3D Methods Reveals Critical Trade-Offs in Structure-Based Drug Design Kangyu Zheng, Kai Zhang, Jiale Tan, Xuehan Chen, Yingzhou Lu, Zaixi Zhang, Lichao Sun, Marinka Zitnik, Tianfan Fu, Zhiding Liang

NeurIPS 2025 Securing the Language of Life: Inheritable Watermarks from DNA Language Models to Proteins Zaixi Zhang, Ruofan Jin, Le Cong, Mengdi Wang

AAAI 2024 Binding-Adaptive Diffusion Models for Structure-Based Drug Design Zhilin Huang, Ling Yang, Zaixi Zhang, Xiangxin Zhou, Yu Bao, Xiawu Zheng, Yuwei Yang, Yu Wang, Wenming Yang

NeurIPS 2024 DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking Jiaxian Yan, Zaixi Zhang, Jintao Zhu, Kai Zhang, Jianfeng Pei, Qi Liu

NeurIPS 2024 FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling Zaixi Zhang, Mengdi Wang, Qi Liu

NeurIPS 2024 Generalized Protein Pocket Generation with Prior-Informed Flow Matching Zaixi Zhang, Marinka Zitnik, Qi Liu

ICMLW 2024 Structure-Based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng, Yingzhou Lu, Zaixi Zhang, Zhongwei Wan, Yao Ma, Marinka Zitnik, Tianfan Fu

ECML-PKDD 2024 Towards Few-Shot Self-Explaining Graph Neural Networks Jingyu Peng, Qi Liu, Linan Yue, Zaixi Zhang, Kai Zhang, Yunhao Sha

ICML 2024 What Improves the Generalization of Graph Transformers? a Theoretical Dive into the Self-Attention and Positional Encoding Hongkang Li, Meng Wang, Tengfei Ma, Sijia Liu, Zaixi Zhang, Pin-Yu Chen

NeurIPS 2023 AdaptSSR: Pre-Training User Model with Augmentation-Adaptive Self-Supervised Ranking Yang Yu, Qi Liu, Kai Zhang, Yuren Zhang, Chao Song, Min Hou, Yuqing Yuan, Zhihao Ye, Zaixi Zhang, Sanshi Lei Yu

CVPR 2023 Backdoor Defense via Deconfounded Representation Learning Zaixi Zhang, Qi Liu, Zhicai Wang, Zepu Lu, Qingyong Hu

NeurIPS 2023 Full-Atom Protein Pocket Design via Iterative Refinement Zaixi Zhang, Zepu Lu, Hao Zhongkai, Marinka Zitnik, Qi Liu

NeurIPS 2023 Knowledge Distillation for High Dimensional Search Index Zepu Lu, Jin Chen, Defu Lian, Zaixi Zhang, Yong Ge, Enhong Chen

ICML 2023 Learning Subpocket Prototypes for Generalizable Structure-Based Drug Design Zaixi Zhang, Qi Liu

NeurIPSW 2023 Mapping the Intermolecular Interaction Universe Through Self-Supervised Learning on Molecular Crystals Ada Fang, Zaixi Zhang, Marinka Zitnik

ICLR 2023 Molecule Generation for Target Protein Binding with Structural Motifs Zaixi Zhang, Yaosen Min, Shuxin Zheng, Qi Liu

AAAI 2023 Untargeted Attack Against Federated Recommendation Systems via Poisonous Item Embeddings and the Defense Yang Yu, Qi Liu, Likang Wu, Runlong Yu, Sanshi Lei Yu, Zaixi Zhang

NeurIPSW 2023 What Improves the Generalization of Graph Transformer? a Theoretical Dive into Self-Attention and Positional Encoding Hongkang Li, Meng Wang, Tengfei Ma, Sijia Liu, Zaixi Zhang, Pin-Yu Chen

ICMLW 2022 Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors Zaixi Zhang, Qi Liu, Shengyu Zhang, Chang-Yu Hsieh, Liang Shi, Chee-Kong Lee

NeurIPS 2022 Hierarchical Graph Transformer with Adaptive Node Sampling Zaixi Zhang, Qi Liu, Qingyong Hu, Chee-Kong Lee

AAAI 2022 ProtGNN: Towards Self-Explaining Graph Neural Networks Zaixi Zhang, Qi Liu, Hao Wang, Chengqiang Lu, Cheekong Lee

IJCAI 2021 GraphMI: Extracting Private Graph Data from Graph Neural Networks Zaixi Zhang, Qi Liu, Zhenya Huang, Hao Wang, Chengqiang Lu, Chuanren Liu, Enhong Chen

NeurIPS 2021 Motif-Based Graph Self-Supervised Learning for Molecular Property Prediction Zaixi Zhang, Qi Liu, Hao Wang, Chengqiang Lu, Chee-Kong Lee