Progress in Applying AI/ML to Reaction Engineering and Chemical Synthesis

Machine learning, artificial intelligence, and other forms of computer assistance have the potential to augment human intuition about chemical reactivity to accelerate scientific discovery. There are many applications of computer-aided chemistry relevant to catalysis and reaction engineering, from developing quantitative structure-activity/property relationships for model-guided optimization to building statistical models able to describe chemical reactions at the molecular or atomistic level. In this talk, I will highlight recent work applying AI/ML to reaction engineering and share some thoughts on future directions for the field.