Intelligent Chemistry Lab

Chemical reactions are complex multiscale phenomena. Quantum mechanics dictates microscopic changes, while kinetics and thermodynamics govern macroscopic changes. This high complexity prohibits prediction of chemical reactions via direct simulations. Here, we develop intelligent simulation tools powered by AI and use them to predict chemical reactions. Drugs are the most valuable organic compounds to cure diseases. However, developing a single approved drug is a long risky process; it takes 10~15 years and 2.6 B$ on average. AI can greatly accelerate this process through a very efficient data-driven approach. Here, we develop various deep learning models needed in early-stage drug development. New materials, from stone all the way to silicon, have led to a paradigm shift in the industry and our life. The concept of digital twin is drawing great attention as a useful approach for efficient materials discovery via high-throughput computations. Here, we further accelerate computational materials discovery by incorporating AI and apply it to designing new OLED molecules.