Using AI to improve a challenging reaction in medicinal chemistry

malchow

Well-run autolabs recursively training discipline-specific models are becoming very valuable assets. I write more about this here: https://x.com/jmalchow/status/2067298271647904061

gnabgib

No such thing as an AI chemist (a chemist being someone who has a degree in chemistry or related), oh that's not even the title. Near-autonomous AI chemist improves challenging reaction in medicinal chemistry

refurb

As a former chemist, what's old is new again! It's basically high through put screening plus an AI engine to map out the "variable space". Back in 1990 when robotics became more reliable we did the same thing. The only difference is a trained chemist would determine what variables would be altered. It's not that hard to do, it doesn't take that much brain power, just an understanding of what variables may impact the yield. Claiming AI can now do this isn't all that impressive.

fuzzfactor

I would feel a lot more confident if this was written by sama himself, or at least mostly so. Not unlike pg would do with regards to those who helped review before posting. One thing about the high throughput screening when it came out, it was immediately obvious that it produced so much data that one person could never "delve" into the results of any single run to more than just a limited percent. Before moving on to the next run. I knew at the time, decades ago, that I would have to wait for AI if I wanted to make the most of it for that reason alone. And it would likely be accomplished only by those having much bigger resources than I was likely to have access to. So I decidedly went the other way where we basically avoid very much bulk reaction at all, especially not producing novel products in the analytical chemistry labs. Still expected to wait for AI until at least 1999, since for what I need AI would have to be deterministic to a 100% reliable degree. Ab. So. Lutely. Or it will not replace the work of a 98 to 99% reliable human.