I am not sure how this process looks like. When they "discover" these, what are they actually doing?

    The agents ran quantum-mechanical simulations of each crystal with the standard method for this, density functional theory, at two levels of approximation: a faster one (PBE+U) and a slower, usually more accurate one (HSE06). The band gaps and spin windows below come from the more accurate one.

So the agent runs a classic simulation or I am missing something.

▲ atq2119 an hour ago | parent | next [-]

A lot of the public successes with agents is really LLM-driven local search against an objective function that is evaluated in more traditional ways. This one seems to fit the pattern.

▲ an hour ago | parent | prev | next [-]

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▲ rsfern 33 minutes ago | parent | prev | next [-]

Modeling superconductivity with DFT is tricky, there are plenty of DFT reports from reputable groups explaining why LK-99 should be superconducting. It’s a limitation of the theory, DFT can’t model correlated electron states well, and it’s not great at finite temperature, and both of those are important for superconductivity.

▲ __MatrixMan__ an hour ago | parent | prev | next [-]

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.

▲ contemporary343 an hour ago | parent | prev | next [-]

They ran Quantum Espresso which is ok, but by no means the 'state of the art' for DFT. And in case, any DFT computation has to be taken with a few pounds of grains of salt before getting too excited about it.

No offense to the person writing this (assuming they did at all), but I'm not sure they really understand what they're doing..

▲ dekhn an hour ago | parent | prev | next [-]

not a classic simluation- a quantum simulation. This means they put a lot more work into representing the wave function of the simulation and modelling quantum effects.

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contemporary343 44 minutes ago | parent [-]

They used quantum espresso.. undergrads usually run this in certain classes: https://www.quantum-espresso.org They didn't do any work there.

	▲	dekhn 19 minutes ago \| parent [-]
		You misunderstood what I said. I mean that quantum calcs are more computationally expensive than classical simulations ("more work"). I am not saying the authors of this blog did anything special.

▲ rfgplk an hour ago | parent | prev [-]

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.

Why are people being so belligerent about this? I thought it's fairly obvious at this point that LLM reasoning is far beyond anyones understanding. Or does anyone have a refutation?

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reasonableklout an hour ago | parent | next [-]

This is a strange attitude. When an agent is optimizing a piece of code, comes up with 2 variations, and runs benchmarks on them to figure out which one is faster, then selects one of them based on tradeoffs between performance and other things it reasons about, do you ignore its explanation and all experiment runs?

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fasterik an hour ago | parent | prev | next [-]

You're confusing the weights of a model and internal chain-of-thought with the output of the model. Yes, we don't know a lot about how the internal mechanisms work. But with the correct prompt, agents will produce a worklog that documents exactly what solutions were tried and how the result was obtained.

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static_motion an hour ago | parent | prev | next [-]

>Their thought process is effectively undecipherable by humans (it's essentially information arising from information

Are you trying to say that human brains are incapable of inference?

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black_knight an hour ago | parent | prev | next [-]

What are you on about? I have had Fable come up with new shit for me several times (I do research for a living, so actual new shit nobody knew before), and each time it was perfectly understandable.

Of course I don’t know how it got its ideas for what to try. But heck, I don’t even understand how I get my ideas half the time. But the process, like what code it wrote, simulations it ran etc can be understood by (some) humans just fine!

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amoorthy an hour ago | parent | prev [-]

Yes I saw 3Blue1Brown say the same thing in his tutorial on how neural nets worked where he built a simple model to recognize a particular letter. Good reminder.

	▲	rfgplk an hour ago \| parent [-]
		I've been dabbling with some of my own (tiny) models recently and it's actually shocking at what they can "learn" despite having _zero_ mention of it in it's training data.