Publications

2025

[1] 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
Xiuyuan Hu, Guoqing Liu, Can Chen, Yang Zhao, Hao Zhang, Xue (Steve) Liu.
In 13th International Conference on Learning Representations (ICLR), 2025.
Paper Code

[2] Activity Cliff-Aware Reinforcement Learning for de novo Drug Design
Xiuyuan Hu, Guoqing Liu, Quanming Yao, Yang Zhao, Hao Zhang.
In Journal of Cheminformatics, volume 17 (2025).
[Paper to be published]

[3] TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design
Xiuyuan Hu, Guoqing Liu, Can Chen, Yang Zhao, Hao Zhang, Xue (Steve) Liu.
arXiv Preprint (2025).
Paper

[4] Accelerating High-Efficiency Organic Photovoltaic Discovery via Pretrained Graph Neural Networks and Generative Reinforcement Learning
Jiangjie Qiu, Hou Hei Lam, Xiuyuan Hu, Wentao Li, Siwei Fu, Fankun Zeng, Hao Zhang, Xiaonan Wang.
In ICLR 2025 workshop - AI4Mat: AI for Accelerated Materials Design.
Paper

2024

[1] Hamiltonian Diversity: Effectively Measuring Molecular Diversity by Shortest Hamiltonian Circuits
Xiuyuan Hu, Guoqing Liu, Quanming Yao, Yang Zhao, Hao Zhang.
In Journal of Cheminformatics, volume 16 (2024).
Paper Code

[2] When Will Gradient Regularization Be Harmful?
Yang Zhao, Hao Zhang, Xiuyuan Hu.
In 41st International Conference on Machine Learning (ICML), 2024.
Paper Code

[3] Empirical Evidence for the Fragment level understanding on Drug Molecular Structure of LLMs
Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang.
In AAAI 2024 workshop - LLMs4Bio: Large Language Models for Biological Discoveries, 2024.
Paper Code

2023

[1] De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang.
In 37th Annual Conference on Neural Information Processing Systems (NeurIPS), 2023.
Paper Code

[2] De novo Drug Design against SARS-CoV-2 Protein Targets using SMILES-based Deep Reinforcement Learning
Xiuyuan Hu, Yanghepu Li, Guoqing Liu, Yang Zhao, Hao Zhang, Liang Zhao.
In 11th International Conference on Information Technology: IoT and Smart City (ICIT), 2023.
Paper

[3] Role Taxonomy of Units in Deep Neural Networks
Yang Zhao, Hao Zhang, Xiuyuan Hu.
In NeurIPS 2023 workshop - UniReps: Unifying Representations in Neural Models.
Paper

[4] Estimating the Generalization in Deep Neural Networks via Sparsity
Yang Zhao, Hao Zhang, Xiuyuan Hu.
In NeurIPS 2023 workshop - ATTRIB: Attributing Model Behavior at Scale.
Paper

2022

[1] Penalizing Gradient Norm for Efficiently Improving Generalization in Deep Learning
Yang Zhao, Hao Zhang, Xiuyuan Hu.
In 39th International Conference on Machine Learning (ICML), 2022.
Paper Code