Publications

2026

[1] CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery
Jiangjie Qiu, Hou Hei Lam, Xiuyuan Hu, Wentao Li, Fankun Zeng, Siwei Fu, Hao Zhang, Xiaonan Wang.
In 40th Annual AAAI Conference on Artificial Intelligence (AAAI) - AI for Social Impact Track (AISI), 2026. (Oral)
Paper Data

2025

[1] 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
Xiuyuan Hu, Guoqing Liu, Can (Sam) Chen, Yang Zhao, Hao Zhang, Xue (Steve) Liu.
In 13th International Conference on Learning Representations (ICLR), 2025.
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[2] Activity Cliff-Aware Reinforcement Learning for de novo Drug Design
Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang.
In Journal of Cheminformatics, volume 17 (2025).
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[3] ACDock: Proposal for a Large-scale High-quality Dataset of Activity Cliffs.
Xiuyuan Hu, Jingyi Zhao, Guoqing Liu, Yang Zhao, Jieran Li, Hao Zhang, José Miguel Hernández-Lobato.
In NeurIPS 2025 workshop - AI4Science: The Reach and Limits of AI for Scientific Discovery, 2025.
[Paper to be published]

[4] Leveraging Reference Documents for Zero-Shot Ranking via Large Language Models
Jieran Li, Xiuyuan Hu, Yang Zhao, Shengyao Zhuang, Hao Zhang.
arXiv Preprint (2025).
Paper

[5] UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
Gongbo Zhang, Yanting Li, Renqian Luo, Pipi Hu, Yang Yang, Zeru Zhao, Lingbo Li, Guoqing Liu, Zun Wang, Ran Bi, Kaiyuan Gao, Liya Guo, Yu Xie, Chang Liu, Jia Zhang, Tian Xie, Robert Pinsler, Claudio Zeni, Ziheng Lu, Hongxia Hao, Yingce Xia, Marwin Segler, Maik Riechert, Wei Yang, Hao Jiang, Wen-Bin Zhang, Zhijun Zeng, Yi Zhu, Li Dong, Xiuyuan Hu, Li Yuan, Lei Chen, Haiguang Liu, Tao Qin.
arXiv Preprint (2025).
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).
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[2] When Will Gradient Regularization Be Harmful?
Yang Zhao, Hao Zhang, Xiuyuan Hu.
In 41st International Conference on Machine Learning (ICML), 2024.
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[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.
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[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.
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