Hao Xu

AI4Science

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

Yunrui Li^†, Hao Xu^†, Pengyu Hong
Learning on Graphs Conference 2025

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 2025, 65, 6547-6557

Multimodal Fusion with Relational Learning for Molecular Property Prediction

Zhengyang Zhou*, Yunrui Li, Pengyu Hong, Hao Xu*
Communications Chemistry 2025, 8, 200

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.

Life Science

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

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

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

AI4Business
AI4Social

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

AI4Science

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

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

Multimodal Fusion with Relational Learning for Molecular Property Prediction

TransPeakNet for Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning

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

Graph Multi-Similarity Learning for Molecular Property Prediction

Life Science

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

Enantioselective Radical N-Heterobicyclization by New Mode of Asymmetric Induction via Kinetically Stable Chiral Radical Center

Metalloradical Activation of Carbonyl Azides for Enantioselective Radical Aziridination of Alkenes

Catalytic Asymmetric Synthesis of Japonilure and its Enantiomer

Catalytic Asymmetric Synthesis of the Colorado Potato Beetle Pheromone and its Enantiomer

AI4Business
AI4Social

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

Patent

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

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

AI4Science

Life Science

AI4Business AI4Social

Patent

AI4Business
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