Augmenting Adaptive Machine Learning with Kinetic Modeling for Reaction Optimization

J Org Chem. 2021 Oct 15;86(20):14192-14198. doi: 10.1021/acs.joc.1c01038. Epub 2021 Jul 8.

Abstract

We combine random sampling and active machine learning (ML) to optimize the synthesis of isomacroin, executing only 3% of all possible Friedländer reactions. Employing kinetic modeling, we augment machine intuition by extracting mechanistic knowledge and verify that a global optimum was obtained with ML. Our study contributes evidence on the potential of multiscale approaches to expedite the access to chemical matter, further democratizing organic chemistry in a data-motivated fashion.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chemistry, Organic*
  • Kinetics
  • Machine Learning*