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Journal Articles
- 2025
[j2]Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang:
Activity cliff-aware reinforcement learning for de novo drug design. J. Cheminformatics 17(1) (2025)- 2024
- [j1]Xiuyuan Hu, Guoqing Liu, Quanming Yao, Yang Zhao, Hao Zhang:
Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits. J. Cheminformatics 16(1): 94 (2024)
Conference and Workshop Papers
- 2025
- [c7]Xiuyuan Hu, Guoqing Liu, Can Chen, Yang Zhao, Hao Zhang, Xue Liu:
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery. ICLR 2025 - 2024
- [c6]Yang Zhao, Hao Zhang, Xiuyuan Hu:
When Will Gradient Regularization Be Harmful? ICML 2024 - 2023
- [c5]Xiuyuan Hu
, Yanghepu Li, Guoqing Liu, Yang Zhao, Hao Zhang, Liang Zhao:
De novo Drug Design against SARS-CoV-2 Protein Targets using SMILES-based Deep Reinforcement Learning. ICIT 2023: 161-166 - [c4]Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang:
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents. NeurIPS 2023 - [c3]Yang Zhao, Hao Zhang, Xiuyuan Hu:
Role Taxonomy of Units in Deep Neural Networks. UniReps 2023: 291-301 - 2022
- [c2]Yang Zhao, Hao Zhang, Xiuyuan Hu:
Penalizing Gradient Norm for Efficiently Improving Generalization in Deep Learning. ICML 2022: 26982-26992 - 2012
- [c1]Run-ze Wu, Xiuyuan Hu, Bin Li, Liangrui Tang:
A FIPP p-cycle configuration algorithm with SRLG constraints in the optical mesh network. IC-NIDC 2012: 189-193
Informal and Other Publications
- 2025
- [i9]Xiuyuan Hu, Guoqing Liu, Can Chen, Yang Zhao, Hao Zhang, Xue Liu:
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery. CoRR abs/2502.05107 (2025) - [i8]Xiuyuan Hu, Guoqing Liu, Can Chen, Yang Zhao, Hao Zhang, Xue Liu:
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design. CoRR abs/2503.20913 (2025) - [i7]Jiangjie Qiu, Hou Hei Lam, Xiuyuan Hu, Wentao Li, Siwei Fu, Fankun Zeng, Hao Zhang, Xiaonan Wang:
Accelerating High-Efficiency Organic Photovoltaic Discovery via Pretrained Graph Neural Networks and Generative Reinforcement Learning. CoRR abs/2503.23766 (2025) - [i6]Jieran Li, Xiuyuan Hu, Yang Zhao, Shengyao Zhuang, Hao Zhang:
Leveraging Reference Documents for Zero-Shot Ranking via Large Language Models. CoRR abs/2506.11452 (2025) - 2024
- [i5]Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang:
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents. CoRR abs/2401.06155 (2024) - [i4]Xiuyuan Hu, Guoqing Liu, Yang Zhao, Hao Zhang:
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs. CoRR abs/2401.07657 (2024) - [i3]Yang Zhao, Hao Zhang, Xiuyuan Hu:
When Will Gradient Regularization Be Harmful? CoRR abs/2406.09723 (2024) - 2022
- [i2]Yang Zhao, Hao Zhang, Xiuyuan Hu:
Penalizing Gradient Norm for Efficiently Improving Generalization in Deep Learning. CoRR abs/2202.03599 (2022) - [i1]Yang Zhao, Hao Zhang, Xiuyuan Hu:
SS-SAM : Stochastic Scheduled Sharpness-Aware Minimization for Efficiently Training Deep Neural Networks. CoRR abs/2203.09962 (2022)
Coauthor Index
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