3 ms·
Using AI to improve a challenging reaction in medicinal chemistry
- malchow 4mo agoWell-run autolabs recursively training discipline-specific models are becoming very valuable assets. I write more about this here: https://x.com/jmalchow/status/2067298271647904061 https://x.com/jmalchow/status/2067298271647904061
- wasabi991011 4mo agoIs there a way to read this without a Twitter account?
- deleted 4mo ago[deleted]
- FigurativeVoid 4mo agoIt looks like xcancel doesn't support articles yet. There may be another service?
- malchow 4mo agohttps://www.linkedin.com/pulse/bicycle-joseph-malchow-liv9c/ https://www.linkedin.com/pulse/bicycle-joseph-malchow-liv9c/
- wasabi991011 4mo agoThanks
- WithinReason 4mo agohttps://xcancel.com/OpenAI/status/2067293746556027376 https://xcancel.com/OpenAI/status/2067293746556027376 GPT-5.4 reviewed scientific literature, generated and ranked research proposals, helped design experiments, analyzed results, and proposed follow-up studies. Human chemists steered the work, selected proposals for testing, and validated the final result. Maria [AI] tested the idea across 10,080 reactions, and human chemists later validated representative results by hand. Under the optimized conditions, yields improved for 88% of the boronic acids and 83% of the sulfonamides tested. Human chemists then repeated 14 representative reactions by hand: 11 showed higher yields, including 8 with a more than twofold improvement. The full process took about 2.5 months, plus another half month for human chemists to write up the results.
- wasabi991011 4mo agoThanks, but this wasn't the link I was referring to
- fuzzfactor 4mo agohttps://x.com/jmalchow/status/2067298271647904061 https://x.com/jmalchow/status/2067298271647904061 requires Twitter sign in https://xcancel.com/jmalchow/status/2067298271647904061 https://xcancel.com/jmalchow/status/2067298271647904061 does not, although sometimes spotty
- CamperBob2 4mo agoIt kills me how many scientific researchers in various fields still rely on X. Every time they post or read a tweet, they are subsidizing the guy who wants more than anything else -- having already gained everything else -- to put them out of a job.
- gnabgib 4mo agoNo 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
- Xmd5a 4mo agoare you a chemist?
- IAmBroom 4mo agoThat has no bearing. I am not a Medical Doctor, but I know that AI cannot be an MD.
- CamperBob2 4mo agoMD is a legally-protected professional title. Nobody, besides maybe the DEA, cares if you call yourself a "chemist."
- cml123 4mo agoI also had a strong reaction to the title from their research blog; too anthropomorphic. Model, agent, or system don't have the same personification.
- readthenotes1 4mo agoI noticed the Wikipedia article so that it was a "graduated scientist" (outside of UK). It made me wonder what other professions require an associate's degree or better to be able to claim the profession without some sort of modifier, such as licensed physician, or Master plumber...
- AnodicElegy 4mo agoAnthropic did the same thing recently: https://www.anthropic.com/research/making-claude-a-chemist https://www.anthropic.com/research/making-claude-a-chemist I don't know why they think this is okay, any more than it would be to call their models "AI doctors" or "AI lawyers". Ironically, where I live, most actual medicinal chemists are not allowed to call themselves chemists since you have to pay dues to a professional association to use that title.
- refurb 4mo agoAs 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.
- readthenotes1 4mo agoWithout knowing the comparative cost is hard to know how impressive it is. It could be as unimpressive as motorcycling across the USA in 33 hours vs 7 days
- AnodicElegy 4mo agoYeah, it's hard to see exactly what was gained here versus standard, machine-learning-based high-throughput experimentation.
- deleted 4mo ago[deleted]
- ath3nd 4mo ago[dead]
- fuzzfactor 4mo agoI 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.