Machine Intelligence and Computational Chemistry Lab

Advancing computational methods for energy solutions

Our Role

With the unprecedented development of ever-fast growing computer technology and AI algorithms, computational chemistry is currently at an exciting stage where one can make reliable and fast predictions to discover new materials and catalysts. In our group, we develop advanced simulation methods and AI to accelerate the novel chemical discovery.

Research focus

  • AI Chemical Discovery

  • AI for Synthesis

  • Materials Understanding

  • Electronic Structure Methods

Read more about our research