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 |
|---|---|
| 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), 21 pages. Scopus9 WoS4 |
| 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. Scopus1 WoS2 |
| 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. Scopus1 WoS2 |
| 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. Scopus10 WoS10 |
| 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. Scopus41 WoS43 Europe PMC10 |
| 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. Scopus9 WoS9 |
| 2024 | Lin, L., Jones, T. W., Yang, T. C. J., Li, X., Wu, C., Xiao, Z., . . . Wang, X. (2024). Hydrogen bonding in perovskite solar cells. Matter, 7(1), 38-58. Scopus68 WoS66 |
| 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. Scopus7 WoS8 Europe PMC1 |
| 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. Scopus15 WoS17 |
| 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. Scopus139 WoS134 Europe PMC56 |
| 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. Scopus10 WoS9 |
| 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. Scopus7 WoS7 Europe PMC2 |
| 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. Scopus5 WoS4 |
| 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. Scopus26 WoS26 Europe PMC10 |
| 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. Scopus24 WoS25 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 PMC7 |
| 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. Scopus47 WoS43 |
| 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 |
|---|---|---|---|---|---|---|
| 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 |
