His research is data-driven, integrating interdisciplinary technologies such as artificial intelligence, robotics, automation, high-throughput methods, and experimentation to actively explore new paradigms for the efficient development of (photo)catalysts. He has published as corresponding author in journals including Nat. Chem. (2024), Nat. Synth. (2024), Nat. Nanotechnol. (2023), and J. Am. Chem. Soc. (2023, 2021).

1. Xiaobo Li*, Yu Che, Linjiang Chen*, Tao Liu, Kewei Wang, Lunjie Liu, Haofan Yang, Edward O Pyzer-Knapp*, Andrew I Cooper*, Sequential Closed-Loop Bayesian Optimization as a Guide for the Organic Molecular Metallophotocatalyst Formulation, Nature Chemistry, 2024, 16, 1286-1294.

2. Weiwei Zhang, Miaojie Yu, Tao Liu, Muyu Cong, Xueyan Liu, Haofan Yang, Yang Bai, Qiang Zhu, Shuo Zhang, Hongxu Gu, Xiaofeng Wu, Zhiyun Zhang, Yongzhen Wu, He Tian, Xiaobo Li*, Wei-Hong Zhu*, Andrew I. Cooper*, Accelerated discovery of molecular nanojunction photocatalysts for hydrogen evolution: from automated screening to flow synthesis, Nature synthesis, 2024, 3, 595-605.

3. Yang, Haofan; Li, Chao; Liu, Tao; Fellowes, Thomas; Chong, Samantha Y.; Catalano, Luca; Bahri, Mounib; Zhang, Weiwei; Xu, Yongjie; Liu, Lunjie; Zhao, Wei; Gardner, Adrian M.; Clowes, Rob; Browning, Nigel D.; Xiaobo Li*; Cowan, Alexander J.*; Cooper, Andrew I. *; Packing-induced selectivity switching in molecular nanoparticle photocatalysts for hydrogen and hydrogen peroxide production, Nature Nanotechnology, 2023, 18, 307-315.

4. Yang, Haofan, Che, Yu, Cooper, Andrew I.*, Chen, Linjiang*, Xiaobo Li*; Machine Learning Accelerated Exploration of Ternary Organic Heterojunction Photocatalysts for Sacrificial Hydrogen Evolution; J. Am. Chem. Soc., 2023, 145, 27038-27044.

5. Liu, Lunjie; Gao, Mei-Yan; Yang, Haofan; Wang, Xiaoyan; Xiaobo Li*; Cooper, Andrew I.*; Linear conjugated polymers for solar-driven hydrogen peroxide production: the importance of catalyst stability, J. Am. Chem. Soc., 2021, 143: 19287-19293.