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Chemistry and computer science join forces to apply artificial intelligence to chemical reactions
In the past few years, researchers have turned increasingly to data science techniques to aid problem-solving in organic synthesis.
Researchers in the lab of Abigail Doyle, Princeton’s A. Barton Hepburn Professor of Chemistry, have developed open-source software that provides them with a state-of-the-art optimization algorithm to use in everyday work, folding what’s been learned in the machine learning field into synthetic chemistry.
Princeton chemists Benjamin Shields and Abigail Doyle worked with computer scientist Ryan Adams (not pictured) to create machine learning software that can optimize reactions – using artificial intelligence to speed through thousands of reactions that chemists used to have to labor through one by one. ....

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