First of all, interesting and fascinating work! It is nice to see some chemistry over here.

I'm a grad student in computational chemistry. I am fascinated by the idea that our imagination, or limits of our chemical intuition, is the limiting factor for all kinds of cool advances. Through that I have recently been studying machine learning and I am interested in using it for catalyst optimization and design.

What is your opinion on the state of computationally assisted inverse design of molecules and the role of machine learning in it? The problem is a bit more open-ended compared to reaction optimization, but I could imagine that after proper formulation of the design guidelines the computer could help a lot.