Thread by @drecmb

New version of ChemCrow out 🔥🔥 arxiv.org/abs/2304.05376

The LLM-powered chemistry assistant got major updates 💪 What's new?

Robots synthesizing stuff, human/crow collaboration, novel molecules, safety, new evaluations + open source release! 🤩

See more 👇 1/8
#compchem

ChemCrow+chemists collaborate to discover a novel chromophore!

ChemCrow cleans data, train ML model, propose novel molecule with target property + synth procedure. Synthesis yields a product with a wavelength within the model's error!

#Crowlaboration is key 💪

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Can it be independent tho? YES
ChemCrow + RoboRXN @ForRxn synthesized an insect repellent + 3 organocatalysts, ✨by itself✨

Simple as "synthesize a molecule that's useful for this task". Proof of concept, but imagine a future with functional molecules on demand! 🤩🤩

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But how good is it, why not just use ChatGPT?
We compare against GPT-4 in 14 tasks: synthesis, molec. design, and chemical logic.

Expert chemists highly rate ChemCrow, especially as the tasks get harder!

GPT is good at repeating knowledge, but ChemCrow goes beyond 🚀🚀

4/8

Hope it's clear by now, but don't use GPT to eval itself ❌, at least in expert domains 👀. Here's yet another example. Experts disagree with GPT evals!

GPT-4 hallucinates molecules, reactions, is inconsistent, and super hard to interpret. ChemCrow addresses all that ✅✅

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Safety. Very important issue in chemistry! We address this from the prompt + tools. Before any synthesis request, ChemCrow checks you're not trying to make crack or explosives 👀

With this, we have an open source version of ChemCrow!
github.com/ur-whitelab/ch…

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An example of GPT-4's chemistry knowledge. Impressive, but makes no sense!
ChemCrow knows better, as it knows as much as the tools allow, and they're awesome! @ForRxn

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Awesome @SchwallerGroup #crowlaboration with @SamCox822 @OSchilter @CarloBalda97 and @andrewwhite01!
Still loads of work to do! ChemCrow will only get more useful and usable 💪

#compchem
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This work wouldn't have been possible without @NCCR_Catalysis 🩷!

@EPFL_CHEM_Tweet @EPFL_en @AI4ScienceEPFL