When I did my PhD we had theorists come up with new candidates for high- & low-temperature superconductors all the time, that wasn't so difficult, fabricating the stuff is the hard part! You need to layer atom by atom using chemical vapor deposition or another technique, that's akin to alchemy, think of a hugely complex machine mounted in a temperature controlled room with a 30 ton concrete dampener below. That machine was hell to operate and ruined so many PhDs lives, sometimes they went years without ever producing a single working sample. I remember we used some high electron mobility amplifiers in the lab and at the time there was only a single lab in the entire world that could fabricate these because no one else could figure it out.

So, while this is great and I think LLMs will accelerate materials science the main bottleneck isn't having enough promising candidate materials, I think we have a backlog of at least a few hundred candidates that are worth pursuing. Maybe some money that goes to data centers would better go into CVD machines.