AI plus a chemistry robot finds all the reactions that will work

From Ars Technica

Simple robots have been part of chemistry for years.

Greg Russ

Chemistry is a sort of applied physics, with the behavior of electrons and their orbitals dictating a set of rules for which reactions can take place and what products will remain stable. At a very rough level, the basics of these rules are simple enough that experienced chemists can keep them all in their brain and intuit how to fit together pieces in a way that ultimately produces the starting material they want. Unfortunately, there are some parts of the chemical landscape that we don’t have much experience with, and strange things sometimes happen when intuition meets a reaction flask. This is why some critical drugs still have to be purified from biological sources.

It’s possible to get more precise than intuition, but that generally requires full quantum-level simulations run on a cluster, and even these don’t always capture some of the quirks that come about because…

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