Hao Xu

AI4Science

2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision

Yunrui Li^†, Hao Xu^†, Ambrish Kumar, Duo-Sheng Wang, Pengyu Hong*
NeurIPS 2025, under review

Multimodal Alignment for Enhanced Peak Assignment in ¹³C NMR Spectroscopy

Zhengyang Zhou, Yunrui Li, Pengyu Hong, Lin Liu, Hao Xu*
Communications Chemistry, under revision

Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning

Yifei Wang^†, Yunrui Li^†, Lin Liu, Pengyu Hong, Hao Xu*
Journal of Chemical Information and Modeling, ASAP

Multimodal Fusion with Relational Learning for Molecular Property Prediction

Zhengyang Zhou*, Yunrui Li, Pengyu Hong, Hao Xu*
Communications Chemistry, Accepted

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, Pengyu Hong*
Communications Chemistry 2025, 8, 51

Enhancing Peak Assignment in CNMR Spectroscopy: A Novel Approach Using Multimodal Alignment

Hao Xu^†, Zhengyang Zhou^†, Pengyu Hong*
ICML 2024, AI4Science Workshop (oral)

Graph Multi-Similarity Learning for Molecular Property Prediction

Hao Xu^†, Zhengyang Zhou^†, Pengyu Hong*
ICML 2024, AI4Science Workshop (poster)

^† denotes equal contribution; * denotes the corresponding author.

Computational Biology

Systems chemical biology: Integrating medicinal chemistry and systems biology for drug discovery

Ruisheng Wang, Hao Xu, Joseph Loscalzo
Elsevier (Book Chapter), 2025

Chemistry

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, 10, 283–298

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, 7, 1120–1134

Catalytic Asymmetric Synthesis of Japonilure and its Enantiomer

Hao Xu, Shuo-Ning Li, Yan-Qing Yang, Yun Zhou, Yang-Qian Zhen, Qing-Hua Bian, Jiang-Chun Zhong*
Tetrahedron: Asymmetry 2014, 25, 1372–1375

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*, Qing-Hua Bian*
Tetrahedron: Asymmetry 2014, 25, 591–595

AI4Health

MedDAM: Describe Anything in Medical Images

Xi Xiao^†, Yunbei Zhang^†, Thanh-Huy Nguyen^†, Ba-Thinh Lam, Janet Wang, Jihun Hamm, Tianyang Wang, Xingjian Li, Xiao Wang, Hao Xu, Tianming Liu*, Min Xu*
ICML 2025 FM4LS Workshop

AI4Business

From Data to Decision: AI‑Powered Adaptive Optimization in Continuous Pharmaceutical Manufacturing

Wenting Li^†, Yu Jiang^†, Yige Wang^†, Hao Xu*
M&SOM 2025 Data-Driven Research Competition Finalist

LLM Reasoning

Learning to Rank Chain-of-Thought: An Energy-Based Approach with Outcome Supervision

Eric Hanchen Jiang, Haozheng Luo, Shengyuan Pang, Xiaomin Li, Zhenting Qi, Hengli Li, Cheng-Fu Yang, Zongyu Lin, Xinfeng Li, Hao Xu, Kai-Wei Chang*, Ying Nian Wu*
NeurIPS 2025, under review

Computer Vision

CIBR: Cross-modal Information Bottleneck Regularization for Robust CLIP Generalization

Yingrui Ji, Xi Xiao, Gaofei Chen, Hao Xu, Chenrui Ma, Lijing Zhu, Aokun Liang, Jiansheng Chen
ICANN 2025

Patent

Machine Learning Framework For Predictiom and Assignment of 2D NMR Spectra

Pengyu Hong, Yunrui Li, Hao Xu
US Patent App. 63/708,341

Cobalt(II)-Based Catalytic System for Asymmetric Intramolecular Aziridination

X. Peter Zhang, Hao Xu
US Patent App. 63/589,044