Comment by PlasmonOwl

8 months ago

Ok so I am always interested in these papers as a chemist. Often, we find that the LLM are terrible at chemistry. This is because the lived experience of a chemist is fundamentally different from the education they receive. Often, a masters student takes 6 months to become productive at research in a new sub field. A PhD, around 3 months.

Most chemists will begin to develop an intuition. This is where the issues develop.

This intuition is a combination of the chemists mental model, and how the sensory environment stimulates that. As a polymer chemist in a certain system maybe brown means I see scattering hence particles. My system is supposed to be homogeneous so I bin the reaction.

It is often known that good grades don’t make good researchers. That’s because researchers aren’t doing rote recall.

So the issue is this: we ask the LLM how many proton environment in this nmr?

We should ask: I’m intercalating Li into a perovskite using BuLi. Why does the solution turn pink?

22 comments

PlasmonOwl

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Workaccount2  8 months ago

I think a huge reason why LLMs are so far ahead in programming is because programming exists entirely in a known and totally severed digital environment outside our own. To become a master programmer all you need is a laptop and an internet connection. The nature of it existing entirely in a parallel digital universe just lends itself perfectly to training.

All of that is to say that I don't think the classic engineering fields have some kind of knowledge or intuition that is truly inaccessible to LLMs, I just think that it is in a form that is too difficult right now to train on. However if you could train a model on them, I strongly suspect they would get to the same level they are at today with software.

  • alganet  8 months ago

    > I think a huge reason why LLMs are so far ahead in programming

    Are they? Last time I checked (couple of seconds ago), they still made silly mistakes and hallucinated wildly.

    Example: https://imgur.com/a/Cj2y8km (AI teaching me about the Coltrane operator, that obviously does not exist).

    • gcanko  8 months ago

      You're using the worst model when it comes to programming, not sure what point you're trying prove here. That's why when someone starts ranting how useless ai models are when it comes to coding I always assume they're just using inferior models.

      3 replies →

CGMthrowaway  8 months ago

>the lived experience of a chemist is fundamentally different from the education they receive. Most chemists will begin to develop an intuition.

Is this a documentation problem? The LLMs are only trained on what is written down. Seems to track with another comment further down quoting:

"Models are limited in ability to answer knowledge-intensive questions, probably because the required knowledge cannot easily be accessed via papers but rather by lookup in specialized databases, which the humans used to answer such questions"

fuzzfactor  8 months ago

>using BuLi. Why does the solution turn pink?

I would say odds are because of an impurity. My first guess might be the solvent if there is more in action than reagents or reactants. Maybe could be confirmed or denied by some carefully figured filtration beforehand, which might not even be that difficult. I doubt I would try much further than that unless it was a bad problem.

Although for instance an alternate simple purification like distillation is pretty much routine for pure aniline to get some colorless material, and that's some pretty rough stuff to handle.

Now I once was a young chemist facing AI, I ended up highly focused on going forward in ways that would not be "taken over" by AI, and I knew I couldn't be slow or recession still might catch up with me, plus the 1990's were approaching fast ;)

By the mid 1990's I figured there's no way the stuff they have in this paper had not been well investigated.

I always knew it would take people that had way more megabytes than I could afford.

Sheesh, did I overestimate the progress people were making when I wasn't looking.