Related, I was talking to a computational chemist at a conference a few years ago. Their work was mostly at the intersection of ML and material science.

An interesting concept they mentioned was this idea of "injected serendipity" when they were screening for novel materials with a certain target performance. They proceed as normal, but 10% or so of the screened materials are randomly sampled from the chemical space.

They claimed this had led them to several interesting candidates across several problems.