Comment by coldcode

If I was in the position I was 35 years ago about to start a PhD in Chemistry (I decided just to stick with programming) this is exactly what I would focus on. It's not easy (though a lot easier today than back then) and might take a long time to make it comprehensive, but eventually you are going to have computers deciding on what you should focus your human-powered chemistry on. That to me would be a fascinating thing to work on.