Mingjie Liu
Assistant Professor
Research Focus
We develop AI-driven methods to accelerate chemical discovery, with a focus on generative models, deep learning, and optimization techniques. Our work spans applications in energy, environment, and health, bridging computation and experimentation to enable faster innovation in chemistry and materials science.
Education and Training
2020–2022: Postdoc, Chemical Engineering, Massachusetts Institute of Technology
2016–2020: Postdoc, Brookhaven National Laboratory
2010–2016: PhD. Materials Science and NanoEngineering, Rice University
Selected Publications
B. Liu, Y. Yan, M. Liu*, “Harnessing DFT and Machine Learning for Accurate Optical Gap Prediction in Conjugated Polymers”, Nanoscale, 2025, 17, 7865–7876.
B. Liu, J. Jin, M. Liu*, “Mapping Structure-Property Relationships in Fullerene Systems: A Computational Study from C20 to C60“, npj computational materials, 2024, 10, 227.
S. Faraji, M. Liu*, “Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems”, Phys. Chem. Chem. Phys., 2024, 26, 22346–22358