Professor Liu Yuzhou holds a Bachelor's and Master's degree in Chemistry from Tsinghua University, and a Doctoral degree in Chemistry from New York University. Currently, he serves as a Professor and Doctoral Supervisor at the School of Chemistry, Beihang University. He has been selected into the National High-Level Talent Program, recognized as a National Outstanding Self-Funded International Student, and honored as a Science and Technology Leader of Suzhou Industrial Park.

He has published original papers in Science and Nature journals, and holds more than 40 international patents. In the field of molecular design and synthesis, he has successfully developed high-hardness and high-stability organosilicon materials, breaking international monopolies, and achieved significant breakthroughs in platinum-catalyzed reactions. The industry-leading automated and high-throughput design and synthesis platform built under his leadership has won multiple honors, including Typical Cases of AI Industry Empowerment in Beijing, Demonstration Cases of Beijing National AI Innovation Application Pilot Zone, Gold Award of Hong Kong TECHATHON+ 2025, and Application Innovation Award of AI Jinyan Award. It has also received multiple rounds of social capital support. He has developed and promoted several market-competitive new materials, providing R&D services for many listed companies, Grade A tertiary hospitals, and universities.

The developed AlphaCat Intelligent Computing Platform website (https://alphacat.deepchem.cn/) automatically and accurately realizes functions such as (multi-step) transition state search, new molecule generation, high-throughput exploration, reaction and catalyst screening, synthesis route optimization, and molecular property prediction. The platform fully covers a variety of computational methods, including First Principle, Density Functional Theory (DFT), and Artificial Intelligence Molecular Dynamics (AIMD). It can dynamically select the optimal methods and parameters based on reactant structures, systems, types, and computational accuracy requirements. The entire process is operated through a browser interface, featuring an intuitive, fast, and convenient workflow with direct report generation.

Currently, the research group is recruiting postdoctoral researchers, doctoral students, and master's students. Applicants from various backgrounds are welcome, including chemistry, materials science, environmental science, and computational science.

Professor Liu Yuzhou has developed a supramolecular Archimedean cage (quasi-truncated octahedron, q-TO) assembled via 72 hydrogen bonds. Composed of 20 ions from three distinct species, this cage serves as a building block for body-centered cubic (bcc)-type zeolite-like frameworks. It can encapsulate a wide range of molecules, metal complexes, and nanoclusters with varying charges, shapes, and sizes. Notably, the framework assembly exhibits intrinsic thermodynamic stability and is not influenced by guest templates.Liu, Y., Hu, C., Comotti, A., & Ward, M. D. (2011). Supramolecular Archimedean Cages Assembled with 72 Hydrogen Bonds. Science, 333(6041), 436. https://doi.org/10.1126/science.1204369.

A biomimetic caged platinum catalyst (COP1-T-Pt) developed by our research group is based on a truncated octahedron model. By encapsulating platinum atoms within a porous cage ligand, an enzyme-mimetic microenvironment is formed. The catalyst exhibits approximately 12-fold higher activity than the Karstedt catalyst in the catalytic hydrosilylation reaction and is recyclable. It simultaneously possesses size selectivity, Michaelis-Menten kinetic characteristics, and high site selectivity, enabling adaptation to a variety of substrates containing multiple functional groups. This work provides a new strategy for the design of highly selective catalysts.Pan, G., Hu, C., Hong, S., Li, H., Yu, D., Cui, C., Li, Q., Liang, N., Jiang, Y., Zheng, L., Jiang, L., & Liu, Y. (2021). Biomimetic caged platinum catalyst for hydrosilylation reaction with high site selectivity. Nature Communications, 12(64). https://doi.org/10.1038/s41467-020-20233-w.

Our research group has developed a 2D porous carbon material (PBN) based on polyhexaphenylbenzene. Through thermal self-healing, PBN forms a conductive carbon support (PBN-300). The Ir single-atom catalyst supported on this material (PBN-300-Ir) exhibits superior activity and stability compared to commercial Pt/C and Ir/C catalysts in the hydrogen evolution reaction (HER). At a current density of 10 mA/cm², the overpotential is merely 17 mV; at 70 mV, the mass activity reaches 51.6 A mgIr⁻¹, and the turnover frequency (TOF) is 170.61 s⁻¹ at 100 mV. Density functional theory (DFT) calculations confirm that the coordination interaction between carbon and the Ir centers is the core mechanism underlying the high catalytic activity. Furthermore, this synthetic strategy can be extended to the preparation of various transition metal single-atom catalysts.Liu, C., Pan, G., Liang, N., Hong, S., Ma, J., & Liu, Y. (2022). Ir Single Atom Catalyst Loaded on Amorphous Carbon Materials with High HER Activity. Advanced Science, 9(2105392). https://doi.org/10.1002/advs.202105392.

This study reports the one-step synthesis of novel cyclic polysiloxanes containing linked cyclotetrasiloxane subunits via the Piers–Rubinsztajn reaction. By optimizing the reactant addition mode and introducing self-aggregating fluorinated groups, the polymer dispersity index (PDI) is reduced (minimum PDI = 1.4). The thiolated products can effectively induce gold nanoparticles to form stable and soluble cyclic assemblies, providing a new pathway for the structural expansion and functional application of cyclic polymers.Yu, J., & Liu, Y. (2017). Cyclic Polysiloxanes with Linked Cyclotetrasiloxane Subunits. Angewandte Chemie International Edition, 56(28), 8706–8710. https://doi.org/10.1002/anie.201703347.