Machine learning, artificial intelligence, and chemistry: How smart algorithms are reshaping simulation and the laboratory

Abstract

Abstract Machine learning and artificial intelligence are increasingly gaining in prominence through image analysis, language processing, and automation, to name a few applications. Machine learning is also making profound changes in chemistry. From revisiting decades-old analytical techniques for the purpose of creating better calibration curves, to assisting and accelerating traditional in silico simulations, to automating entire scientific workflows, to being used as an approach to deduce underlying physics of unexplained chemical phenomena, machine learning and artificial intelligence are reshaping chemistry, accelerating scientific discovery, and yielding new insights. This review provides an overview of machine learning and artificial intelligence from a chemist’s perspective and focuses on a number of examples of the use of these approaches in computational chemistry and in the laboratory.