OpenAI just updated ChatGPT to be able to use RDKit, a cheminformatics Python package. OpenAI's president says this makes ChatGPT "useful for scientific work across health, biology, and chemistry," but it is hilariously still not good at chemistry (🧵) #chemsky #AI ⚗️🧪🖥️ - ThreadSky

brittanytrang.com • 4 days ago

OpenAI just updated ChatGPT to be able to use RDKit, a cheminformatics Python package.

OpenAI's president says this makes ChatGPT "useful for scientific work across health, biology, and chemistry," but it is hilariously still not good at chemistry (🧵)

#chemsky #AI ⚗️🧪🖥️

Comments

qeastman.bsky.social•4 days ago

That is an imaginative reaction

wingedhussar.bsky.social•3 days ago

Lol

13enster.bsky.social•3 days ago

ChatGPT used to just write like a low-effort pre-med student trying to bluff through organic chemistry with a checklist of hilariously misunderstood vocabulary words, but now it does it with structures too!

osteinbock.bsky.social•3 days ago

I don't understand the negativity in some responses. I think it's pretty awesome to see that OpenAI has integrated RDKit for molecular structures.

brittanytrang.com•3 days ago

It's a positive development, but seems to have been done as a toy experiment without any real intent to make it useful. RDKit has weaknesses, and ChatGPT should be able to smooth those out, but no thought seems to have been given to that (see: correct structures being output on top of one another)

osteinbock.bsky.social•3 days ago

I am afraid the sad truth is that it is too niche (for the time being), but it's a giant step up from where we were with structures last week 😅

zwijcompchem.bsky.social•3 days ago

#compchem

hapchem.bsky.social•4 days ago

so now it can BS in multiple language types. Great.

I wonder when this will end up in journal articles (most likely bets ranging from "five minutes ago" to later this year").

wingedhussar.bsky.social•3 days ago

Ugh. That's just all awful.

brittanytrang.com•4 days ago

As with other AI models I've tried, I asked it to give me conditions for coupling 2-bromo-5-formyl thiophene & tert-butyl 4-aminobenzoate.

It did a really good job of giving me a text procedure for a Buchwald-Hartwig. It even identified that the aldehyde is sensitive (I learned this the hard way)

brittanytrang.com•4 days ago

But when I asked it "can you draw the structures of the starting material and product for the coupling of 2-bromo-5-formyl thiophene and tert-butyl 4-aminobenzoate," it absolutely could not execute.

Here are the correct structures, drawn by me:

brittanytrang.com•4 days ago

Here's what ChatGPT gave me. Besides these molecules not being right and it not following Buchwald-Hartwig logic, these structures are just not how you draw molecules 🤦‍♀️

Like, what's up with that CH just hanging out there?

#chemsky #AI 🖥️🧪⚗️

indri4biking.bsky.social•3 days ago

The oxygen is trying to escape?

brittanytrang.com•4 days ago

I realized I didn't ask it to use RDKit to draw the molecules, as OpenAI president Greg Brockman did in his example in his post on X. So I tried that.

It gave me this, which is actually correct as far as I can tell! But the problems are obvious, even to someone who doesn't know chemistry:

drchrispook.bsky.social•4 days ago

The problem here might not be with ChatGPT. I've had a lot of trouble trying to get rdkit to produce nice drawings off molecular structures. Particularly in a grid like this is meant to be.

brittanytrang.com•4 days ago

Interesting! You'd think this is something that would have been worked out -- or is this not an intended use of RDKit?

Either way, you'd also think that if OpenAI meant for this to be useful, they would have ironed out that kink when they integrated it into ChatGPT

brittanytrang.com•4 days ago

Then I realized that maybe I should be using SMILES strings to prompt it, as Brockman did, even though I've never seen a chemist do that.

Because I ran out of free ChatGPT entries, @amanda-garces.bsky.social ran some for me with GPT-4o. Using SMILES and RDKit, close but no cigar:

brittanytrang.com•4 days ago

And asking ChatGPT (no RDKit in the prompt) to interpret the SMILES strings by itself was the worst. It's not even close.

It also was unable to generate a non-cropped image, even after it agreed to fix that, so this is what we've got:

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