Originally posted by @sonhouse
That link explains they combined deep neural networks with Monte Carlo tree search (don't know why that link says "so-called" Monte Carlo tree search; an odd thing to say).
Here is what the Monte Carlo tree search part of that is all about;
Don't yet have the time to do this now but I plan to eventually do my own research into Monte Carlo tree searchs in relation to my current research and AI much later.
I predict that eventually all but the most basic and simple chemical compounds, including for medical use as well as industrial use, will be designed and synthesized via AI or at the very least via AI-associated algorithms.