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by czbond 1589 days ago
Question: How are labs doing the exploratory work without a clear hypothesis? Are they essentially doing some version of brute force?
2 comments

Experienced chemists can look at molecule diagrams and have an intuition as to its activity and similarity to other known molecules. It’s like most of science and math: most discoveries begin with intuition and are demonstrated rigorously afterwards. I believe Poincare said something to this end.
Ok, so these experienced chemists can be replaced by AI now?
In the same way radiologist can be replaced by AI. So, no.
Radiologists have a high responsibility of detecting the right things.

Chemists can just try out things.

I don't think you can compare the two.

I was implying that you still need a human to make the final decision. AI can be a valuable aid in both fields. Doctors can't just let the AI do all the work in the same way synthetic chemists can't blindly trust the AI to spit out correct and feasible results. Research time is expensive and thus the effort needs to be evaluated, and usually the intuition of said chemists trump that of the AI.
True. But perhaps you can eliminate 9 out of 10 chemists, and replace them by an AI that generates ideas. Then use the 1 chemist to validate those ideas.
Not the focus of the article, but analytical chemists need to do a lot of proper detecting themselves to be high-performing just like the radiologists do.
The brain is incredibly good at pattern matching while not necessarily being able to articulate why they came to that decision. Organic chemistry has these types of relations in spades. Say for example crystallization. You can kinda brute force it; there's only a few dozen realistic solvents to try, but that's a single solvent system. Then there's binary and ternary solvent systems. Then there's heat/cooling profiles, antisolvent addition, all kinds of things. Hundreds or thousands of possible experiments.

You might just decide that a compound "needs" isopropanol/acetone, plus a bit of water, cause something vaguely similar you encountered years ago crystallized well. You often start with some educated guesses and refine based on what you see.

But there's often no clear hypothesis, no single physical law the system obeys.