Bio
About me
I am currently a postdoc working in Prof. Boris Yakobson's group at Rice University. Prior to my current position, I received my Ph.D degree at University of Texas at Austin in May 2023, advised by Prof. Yuanyue Liu , and obtained my B.S. degree in Physics at University of Science and Technology of China in 2018.
My current research focuses on developing AI agents for autonomous computational materials science. Previously, I worked on first-principles electron scattering and transport in 2D materials.
During my PhD, I used first-principles methods to calculate over 100 carrier mobilities across dozens of 2D materials (PRL 2023). The work led to the discovery of several high-mobility semiconductors, but it also revealed a practical reality: finding materials with good properties requires exploring a vast space, and each candidate demands significant human effort to set up, run, and interpret.
Regardless of methodology, computational materials research requires substantial effort in orchestrating simulations. Large language models have now shown they can write scientific code, call domain libraries correctly, and reason about computational outputs. That changes what is practical.
I see three axes of progress in computational materials science: simulating larger systems, achieving higher accuracy, and predicting a wider range of properties. I believe AI has the potential to push all three forward at the same time.
More information can be found in my CV .
For more information on my coding projects, please visit my Github profile.