Advancing computational chemistry for accelerated discovery
Advancing computational chemistry for accelerated discovery
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 molecules and materials with desired properties. In our group, we develop machine learning algorithms and advanced simulation methods to accelerate novel chemical discovery. Current applications include energy conversion, storage, and generation, catalysis, carbon capture, organic and inorganic synthesis planning, and self-driving laboratories.