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Generative ML in chemistry is bottlenecked by synthesis (owlposting.com)
3 points by paulpauper 54 days ago | hide | past | favorite | 1 comment



It's not just the synthesis, it's the bench work itself that is an underlying bottleneck.

There's a similarity to analytical work where for a couple decades now, if you can sit down at a computer and make any progress at all, you've got a lifetime of digital work ahead of you if you are willing to accept it. The bench was already backed-up like this before computers but you didn't get to sit down very much, and it was usually more toxic in one way or another.

Those who understand the chemical processes and procedures best are going to get the most out of software that goes along with it. Whether they are writing the software or users of established packages.

The macro trend of having so many promising natural science students being diverted into computer science instead, that I've seen over the decades, is similar to a sub-trend of chemists being attracted away from bench work.

Sometimes you've got your choice between going over the lifetimes of past data (that have surely not yet yielded everything they might be good for), or you can get off your butt and belly up to the bench and come up with some new data your own self. All real progress originated at the bench in some way by somebody at some time. Any time you can do both sensibly I think you should find your own happy medium. I lean toward uniquely-equipped facilities where you want to take as much advantage of what's on the bench while you can. If cashiers and waiters can stand up and rotate stations all day I don't see why I couldn't do it.

It's always been like that where there needs to be a good balance between the bench workers and the data crunchers. But it's more of a 20th century problem where the imbalance in dedication, facilities, and skills has gotten to be not just a bottleneck but a show-stopper.




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