Machine learning for quantum mechanics in a nutshell

Abstract

Models that combine quantum mechanics (QM) with machine learning (ML) promise to deliver the accuracy of QM at the speed of ML. This hands‐on tutorial introduces the reader to QM/ML models based on kernel learning, an elegant, systematically nonlinear form of ML. Pseudocode and a reference implementation are provided, enabling the reader to reproduce results from recent publications where atomization energies of small organic molecules are predicted using kernel ridge regression. © 2015 Wiley Periodicals, Inc.