Publications

All publications, grouped by year (reverse chronological). Generated automatically from _bibliography/papers.bib by jekyll-scholar.

† denotes equal contribution; * denotes the corresponding author.

2026

  1. bioRxiv
    ExplainBind: Explainable Physicochemical Determinants of Protein-Ligand Binding via Non-Covalent Interactions
    Z. Meng†, Z. Bai†, K. Yuan, J. Song, Y. Zhang, J. H. Cheah, W. Jiang, A. Skepner, K. J. Leahy, I. Ounis, W. M. Oldham*, Z. Meng*, Hao Xu*, and J. Loscalzo
    bioRxiv, 2026
    HTML
  2. J. Cheminform.
    How Well Can Off-the-Shelf LLMs Elucidate Molecular Structures from Mass Spectra Using Chain-of-Thought Reasoning?
    Y. Wang, W. Lu, L. Liu, Hao Xu*, and H. Ling*
    jcheminform, 2026
    HTML
  3. Genome Biol.
    EvoRMD: Integrating Biological Context and Evolutionary RNA Language Models for Interpretable Prediction of RNA Modifications
    B. Wang, H. Zhang, T. Cui, X. Wang, J. Song*, and Hao Xu*
    Genome Biology, 2026
    HTML
  4. ACL
    Not All Directions Matter: Toward Structured and Task-Aware Low-Rank Adaptation
    X. Xiao, C. Ma, Y. Zhang, C. Liu, Z. Wang, Y. Li, L. Zhao, G. Hu, T. Wang, and Hao Xu
    In Association for Computational Linguistics (ACL), 2026
    HTML
  5. ACL Findings
    HyperAdaLoRA: Accelerating LoRA Rank Allocation During Training via Hypernetworks without Sacrificing Performance
    H. Zhang, Z. Li, R. Bao, Y. Gao, X. Xiao, H. Zhang, S. Zhang, B. Huang, Y. Wu, T. Wang, and Hao Xu
    In Findings of the Association for Computational Linguistics (ACL Findings), 2026
    HTML
  6. ECCV
    Staying VIGILant: Mitigating Visual Laziness via Counterfactual Visual Alignment in MLLMs
    X. Xiao, C. Liu, C.-T. Liao, Y. Zhang, Q. Lan, Y. Wei, L. Zhao, J. Wang, J. Gu, M. Ye, T. Wang, and Hao Xu
    In European Conference on Computer Vision (ECCV), 2026
    HTML
  7. ACM MM
    Rethinking Layer-Wise Information Allocation for Vision Foundation Model Adaptation
    Yuqi Li, X. Xiao, Y. Zhang, L. Zhao, Yu Li, A. Zhao, T. Wang, Hao Xu, and Y. Tian
    In ACM Multimedia (ACM MM), 2026
    HTML
  8. Review
    Modern Computational Methods for Drug Repurposing
    Hao Xu and J. Loscalzo*
    Drug Repurposing, 2026
    HTML

2025

  1. LoG
    2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision
    Yunrui Li†, Hao Xu†, and Pengyu Hong
    In Learning on Graphs Conference (LoG), 2025
    HTML
  2. JCIM
    Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning
    Yifei Wang†, Yunrui Li†, Lin Liu, Pengyu Hong, and Hao Xu*
    Journal of Chemical Information and Modeling, 2025
    HTML
  3. Commun. Chem.
    Multimodal Fusion with Relational Learning for Molecular Property Prediction
    Zhengyang Zhou*, Yunrui Li, Pengyu Hong, and Hao Xu*
    Communications Chemistry, 2025
    HTML
  4. Commun. Chem.
    TransPeakNet for Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
    Yunrui Li†, Hao Xu†, Ambrish Kumar, Duosheng Wang, Christian Heiss, Parastoo Azadi, and Pengyu Hong*
    Communications Chemistry, 2025
    HTML
  5. IJCAI
    Mat-Instructions: A Large-Scale Inorganic Material Instruction Dataset for Large Language Models
    K. Liu, S. Gao, Y. Fu, X. Wu, S. Tong, A. Rajan, and Hao Xu
    In International Joint Conference on Artificial Intelligence (IJCAI), 2025
    HTML
  6. EMNLP Findings
    Sensitivity-LoRA: Low-Load Sensitivity-Based Fine-Tuning for Large Language Models
    H. Zhang, B. Huang, Z. Li, X. Xiao, H. Y. Leong, Z. Zhang, X. Long, T. Wang, and Hao Xu
    In Findings of the Empirical Methods in Natural Language Processing (EMNLP Findings), 2025
    HTML
  7. Insights Imaging
    Macrotrabecular-Massive Subtype in Hepatocellular Carcinoma Based on Contrast-Enhanced CT: Deep Learning Outperforms Machine Learning
    L. Jia, Z. Li, G. Huang, H. Jiang, Hao Xu, J. Zhao, J. Li, and J. Lei
    Insights into Imaging, 2025
    HTML
  8. BMC Med. Imaging
    Deep Learning-Based MRI Model for Predicting P53-Mutated Hepatocellular Carcinoma
    L. Jia, Q. Yang, H. Jiang, G. Huang, Z. Wang, X. Guo, J. Li, Hao Xu*, and J. Lei*
    BMC Medical Imaging, 2025
    HTML
  9. Book Chapter
    Systems Chemical Biology: Integrating Medicinal Chemistry and Systems Biology for Drug Discovery
    Ruisheng Wang, Hao Xu, and Joseph Loscalzo
    In , 2025
    HTML
  10. ICML WS
    Describe Anything in Medical Images
    X. Xiao, Y. Zhang, T.-H. Nguyen, B.-T. Lam, J. Wang, L. Zhao, J. Hamm, T. Wang, X. Li, X. Wang, Hao Xu, T. Liu, and M. Xu
    In ICML 2025 Workshop on Multi-modal Foundation Models and Large Language Models for Life Sciences, 2025
    HTML
  11. M&SOM
    From Data to Decision: AI-Powered Adaptive Optimization in Continuous Pharmaceutical Manufacturing
    Wenting Li†, Yu Jiang†, Yige Wang†, and Hao Xu
    In M&SOM 2025 Data-Driven Research Competition (Finalist), 2025
    HTML

2024

  1. Chem
    Enantioselective Radical N-Heterobicyclization by New Mode of Asymmetric Induction via Kinetically Stable Chiral Radical Center
    Hao Xu, Duo-Sheng Wang, Zhen-Yu Zhu, Arghya Deb, and X. Peter Zhang*
    Chem, 2024
    HTML
  2. Patent
    Machine Learning Framework for Prediction and Assignment of 2D NMR Spectra
    Pengyu Hong, Yunrui Li, and Hao Xu
    2024
    US Patent App. 63/708,341
  3. ICML WS
    Enhancing Peak Assignment in CNMR Spectroscopy: A Novel Approach Using Multimodal Alignment
    Hao Xu†, Zhengyang Zhou†, and Pengyu Hong
    In ICML 2024 Workshop on AI for Science (oral), 2024
    HTML
  4. ICML WS
    Graph Multi-Similarity Learning for Molecular Property Prediction
    Hao Xu†, Zhengyang Zhou†, and Pengyu Hong
    In ICML 2024 Workshop on AI for Science (poster), 2024
    HTML

2023

  1. Patent
    Cobalt(II)-Based Catalytic System for Asymmetric Intramolecular Aziridination
    X. Peter Zhang and Hao Xu
    2023
    US Patent App. 63/589,044

2021

  1. Chem
    Metalloradical Activation of Carbonyl Azides for Enantioselective Radical Aziridination of Alkenes
    Xavier Riart-Ferrer, Peng Sang, Jingran Tao, Hao Xu, Li-Mei Jin, Hongjian Lu, Xin Cui, Lukasz Wojtas, and X. Peter Zhang*
    Chem, 2021
    HTML

2014

  1. Tetrahedron: Asymmetry
    Catalytic Asymmetric Synthesis of Japonilure and its Enantiomer
    Hao Xu, Shuo-Ning Li, Yan-Qing Yang, Yun Zhou, Yang-Qian Zhen, Qing-Hua Bian, and Jiang-Chun Zhong*
    Tetrahedron: Asymmetry, 2014
    HTML
  2. Tetrahedron: Asymmetry
    Catalytic Asymmetric Synthesis of the Colorado Potato Beetle Pheromone and its Enantiomer
    Shuo-Ning Li, Ling-Lan Fang, Jiang-Chun Zhong, Jun-Jian Shen, Hao Xu, Yan-Qing Yang, Shi-Cong Hou*, and Qing-Hua Bian*
    Tetrahedron: Asymmetry, 2014
    HTML