I think, of course, skepticism around this "LLM discovers X" thing is warranted, and there have been plenty of more recent examples around questionable LLM "discoveries". Just stating this because the LK99 thing I believe was notable as a (supposed) room-temp _super_conductor while this is about a _semi_conductor.

From the little I understand about this topic, it's similar to the recent Navier-Stokes breakthrough. These physical systems are governed by partial differential equations which can be solved numerically using standard algorithms. In the case of quantum mechanics, it's the Schrödinger equation, which is no different than any other PDE except it uses complex numbers. Agents are getting very good at searching through the space of possible simulation parameters and initial conditions to find solutions with certain properties.

I'm under the impression that this kind of modeling is one of the applications that quantum computers are likely to be good at.

I'd imagine there's a lot of documented research which has attempted to find such things using classical computers.

Seems like there would be a lot of well structured context for somebody to use while directing agents to repeat that research, now with updated models once quantum computing is ready for that kind of task.

Frankly, there is no point in trying to "understand" what an LLM does. Their thought process is effectively undecipherable by humans (it's essentially information arising from information) so even such a "simple explanation" is almost certainly wrong. The agents might appear to have "used this method", but the actual method of computation is far beyond our grasp.

One of the materials is most likely impossible to synthesize. The other already exists, so that may actually be capable of being tested. It's only been synthesized once, 27 years ago though.

This gave me the idea to actually create a full (QED accurate) atomic simulation software. Essentially would allow you to play around with things like this. At a glance my workstation _probably_ has enough compute to handle it. At least to fully simulate at least a few dozen atoms and compounds.

This is semiconductors, not superconductors.

That was a room temperature superconductor, a bit different of a task.

Well, given that this is a semiconductor, and not a superconductor, I don't see how that is relevant?

I agree that it is about as ground breaking as "Yet another promising nuclear fusion candidate theoretically described."

I'm not sure why you would consider new and promising avenues for research to not be ground breaking. If it's an idea worth trying, it's an idea worth trying. If it doesn't survive testing, then it was still worth trying.

You are vastly overestimating what has been achieved here.

This is something a couple of materials science grad students can do in limited time for poor compensation as well. The expensive budget is for the part that comes next.