Mr Henry Li
Research Fellow
School of Computer Science and Information Technology
College of Engineering and Information Technology
Eligible to supervise Masters and PhD (as Co-Supervisor) - email supervisor to discuss availability.
I am a Postdoctoral Research Fellow at the Australian Institute for Machine Learning (AIML), The University of Adelaide, collaborating with Prof. Javen Shi. My research lies at the intersection of machine learning and computational chemistry, with a particular focus on materials discovery, drug discovery, and agentic science. The long-term aim of my work is to contribute to solutions for critical societal challenges, such as climate change and incurable diseases.
I have published over 10 peer-reviewed papers in prestigious journals, including Nano Letters, Nano Energy, JCTC, JPCL, and JMCA. My work has also been recognised in international machine learning competitions, including winning the 2023 Open Catalyst Challenge and securing 2nd prize in the Tencent Alchemy Contest. Additionally, I have gained industry experience as an algorithm intern at Galixir Technology.
I am actively seeking passionate PhD students interested in AI4Science, including the areas mentioned above and related topics. I welcome applicants from diverse non-CS backgrounds, such as physics, chemistry, biology, and materials science.
| Date | Institution name | Country | Title |
|---|---|---|---|
| University of Newcastle Australia | Australia | PhD | |
| Huazhong University of Science and Technology | China | Master of Engineering | |
| Mines ParisTech | France | Master of Science |
| Year | Citation |
|---|---|
| 2026 | Li, G., Zhang, S., Yuwono, J. A., Li, X., Shi, J. Q., Wang, C., & Guo, Z. (2026). Hydrophobic liquid electrolyte interphases for efficient aqueous zinc batteries. Nature Nanotechnology, 1-17. Scopus1 WoS1 Europe PMC1 |
| 2025 | Wang, H., Cheng, J., Chen, H., Li, X., Liu, D., Li, X., . . . Zhang, J. (2025). Applications of perovskite oxides for oxygen evolution and oxygen reduction reactions in alkaline media. Energy Reviews, 4(2), 100139. Scopus25 WoS16 |
| 2025 | Jin, S., Li, X., Yang, G., Zhang, Z., Shi, J. Q., Liu, Y., & Zhao, C. -X. (2025). Active Learning-Based Prediction of Drug Combination Efficacy. ACS Nano, 19(18), 17929-17940. Scopus4 WoS4 Europe PMC3 |
| 2025 | Tan, Z., Li, X., Bai, R., Guo, C., Han, X., Shi, J. Q., . . . Li, H. (2025). AI for Complex Catalytic Systems: High-Entropy Alloys in Electrocatalytic Acetylene Semihydrogenation. ACS Catalysis, 15(15), 13097-13106. Scopus15 WoS15 |
| 2024 | Jin, S., Lan, Z., Yang, G., Li, X., Shi, J. Q., Liu, Y., & Zhao, C. (2024). Computationally guided design and synthesis of dual‐drug loaded polymeric nanoparticles for combination therapy. Aggregate, 5(5), e606-1-e606-10. Scopus14 WoS13 |
| 2024 | Li, H., Li, X., Wang, P., Zhang, Z., Davey, K., Shi, J. Q., & Qiao, S. -Z. (2024). Machine Learning Big Data Set Analysis Reveals C-C Electro-Coupling Mechanism. Journal of the American Chemical Society, 146(32), 22850-22858. Scopus80 WoS78 Europe PMC16 |
| 2024 | Tan, Z., Li, X., Zhao, Y., Zhang, Z., Shi, J. Q., & Li, H. (2024). Machine Learning‐Driven Selection of Two‐Dimensional Carbon‐Based Supports for Dual‐Atom Catalysts in CO2 Electroreduction. ChemCatChem, 16(22), e202400470-1-e202400470-8. Scopus15 WoS16 |
| 2023 | Li, X., Chiong, R., Hu, Z., & Page, A. J. (2023). A graph neural network model with local environment pooling for predicting adsorption energies. Computational and Theoretical Chemistry, 1226, 1-8. Scopus23 WoS23 |
| 2023 | Li, H., Jiang, Y., Li, X., Davey, K., Zheng, Y., Jiao, Y., & Qiao, S. -Z. (2023). C₂₊ Selectivity for CO₂ Electroreduction on Oxidized Cu-Based Catalysts. Journal of the American Chemical Society, 145(26), 14335-14344. Scopus160 WoS158 Europe PMC64 |
| 2023 | Li, X., Li, H., Zhang, Z., Shi, J. Q., Jiao, Y., & Qiao, S. -Z. (2023). Active-learning accelerated computational screening of A₂B@NG catalysts for CO₂ electrochemical reduction. Nano Energy, 115, 108695-1-108695-9. Scopus12 WoS11 |
| 2023 | Li, X., Shi, J. Q., & Page, A. J. (2023). Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning. Nano Letters, 23(21), 9796-9802. Scopus10 WoS9 Europe PMC3 |
| 2023 | Yuwono, J. A., Li, X., Doležal, T. D., Samin, A. J., Shi, J. Q., Li, Z., & Birbilis, N. (2023). A computational approach for mapping electrochemical activity of multi-principal element alloys. npj Materials Degradation, 7(1), 87-1-87-11. Scopus6 WoS6 |
| 2023 | Lin, L., Jones, T. W., Yang, T. C. -J., Li, X., Wu, C., Xiao, Z., . . . Wang, X. (2023). Hydrogen bonding in perovskite solar cells. Matter, 7(1), 38-58. Scopus109 WoS110 |
| 2023 | Zhao, Y., Li, H., Shan, J., Zhang, Z., Li, X., Shi, J. Q., . . . Li, H. (2023). Machine Learning Confirms the Formation Mechanism of a Single-Atom Catalyst via Infrared Spectroscopic Analysis. Journal of Physical Chemistry Letters, 14(49), 11058-11062. Scopus10 WoS11 Europe PMC1 |
| 2021 | Li, X., Chiong, R., & Page, A. J. (2021). Group and Period-Based Representations for Improved Machine Learning Prediction of Heterogeneous Alloy Catalysts. The journal of physical chemistry letters, 12(21), 5156-5162. Scopus30 WoS29 Europe PMC11 |
| 2021 | Li, X., Chiong, R., Hu, Z., & Page, A. J. (2021). Low-Cost Pt Alloys for Heterogeneous Catalysis Predicted by Density Functional Theory and Active Learning. The journal of physical chemistry letters, 12(30), 7305-7311. Scopus27 WoS27 Europe PMC6 |
| 2019 | Li, X., Chiong, R., Hu, Z., Cornforth, D., & Page, A. J. (2019). Improved Representations of Heterogeneous Carbon Reforming Catalysis Using Machine Learning. Journal of Chemical Theory and Computation, 15(12), 6882-1-6894-13. Scopus25 WoS25 Europe PMC8 |
| 2017 | Li, X., Li, Z., Yang, X., Jia, L., Fu, Y. Q., Chi, B., . . . Li, J. (2017). First-principles study of the initial oxygen reduction reaction on stoichiometric and reduced CeO<sub>2</sub> (111) surfaces as a cathode catalyst for lithium–oxygen batteries. Journal of Materials Chemistry A, 5(7), 3320-3329. Scopus38 WoS35 |
| 2017 | Jiang, Y., Cheng, J., Zou, L., Li, X., Huang, Y., Jia, L., . . . Li, J. (2017). Graphene Foam Decorated with Ceria Microspheres as a Flexible Cathode for Foldable Lithium-Air Batteries. ChemCatChem, 9(22), 4231-4237. Scopus28 WoS24 |
| 2017 | Yang, X., Li, Z., Li, X., Wang, A., Jia, L., Chi, B., . . . Li, J. (2017). Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study. RSC Advances, 7(65), 41057-41062. Scopus4 WoS4 |
| 2016 | Jiang, Y., Cheng, J., Zou, L., Li, X., Gong, Y., Chi, B., . . . Li, J. (2016). In-Situ Growth of CeO2 Nanoparticles on N-doped Reduced Graphene Oxide for Anchoring Li2O2 Formation in Lithium-Oxygen Batteries. Electrochimica Acta, 210, 712-719. Scopus49 WoS45 |
| Year | Citation |
|---|---|
| 2024 | Qiao, S., Li, H., Li, X., wang, P., zhang, Z., Davey, K., & Shi, J. (2024). Establishing C-C electro-coupling mechanism via big data analyses of reaction networks. DOI |
| Date | Role | Research Topic | Program | Degree Type | Student Load | Student Name |
|---|---|---|---|---|---|---|
| 2026 | Co-Supervisor | Advancing Computational and AI Methods for Novel Drug Discovery | Doctor of Philosophy | Doctorate | Full Time | Mr Nilesh Ramgolam |
| 2025 | Co-Supervisor | Large Language Model Application in Biology and Health | Doctor of Philosophy | Doctorate | Full Time | Mr Yijia Song |
| 2025 | Co-Supervisor | Large Language Model Application in Biology and Health | Doctor of Philosophy | Doctorate | Full Time | Mr Yijia Song |
