Your title is just fine, better in some ways since it says Computational Chemistry in it. Which drew me in but it's not a discipline of physical chemistry that

Your title is just fine, better in some ways since it says Computational Chemistry in it. Which drew me in but it's not a discipline of physical chemistry that I was ever involved with. I try to do advanced computation in analytical chemistry which is completely different, but when I saw "Explainable" this has got to be table stakes either way. I was fortunate to get a hold of a benchtop scientific computer back in 1980 so naturally as soon as I could I pursued as much artificial intelligence as possible. Which was nothing artificial at all, I skipped that part entirely and went straight for the jugular. With 20/20 hindsight ever since, I guess I have intuitively understood that as far as I got was exactly Explainable accurate machine learning of real-space chemical descriptors, and I was using that to help me make more intelligent decisions. Everything in the electronics had to be explainable just as thoroughly as during purely analog times (which was still by far the mainstream to coexist within). When something goes wrong it's only supposed to be the action or inaction of a human that has some explaining to do. It's nice to see some straightforward terminology. Now these computational chemistry pros take it to the next level whether it is at the bench or not, each time more powerful computers become more accessible it's one more step further beyond blackboards and slide rules. I like having higher-performance computing capabilities at my fingertips too. For me I have been imagining ever since what it would have been like to have megabytes instead of just kilobytes of memory ;) >a paradoxical situation in which molecular properties can be accurately predicted, but they are difficult to interpret. I would say this paradox existed to an extent before machine learning got involved, and that the machine-enhancement could make it more apparent to more people than ever. Interpretation is the part that's not supposed to be easy or something you are going to be your best at during your first decade. Better explainable with fuzzy interpretation than mysterious with a false sense of confidence.