Roles and opportunities for machine learning in organic molecular crystal structure prediction and its applications

Abstract

The field of crystal structure prediction (CSP) has changed dramatically over the past decade and methods now exist that will strongly influence the way that new materials are discovered, in areas such as pharmaceutical materials and the discovery of new, functional molecular materials with targeted properties. Machine learning (ML) methods, which are being applied in many areas of chemistry, are starting to be explored for CSP. This article discusses the areas where ML is expected to have the greatest impact on CSP and its applications: improving the evaluation of energies; analyzing the landscapes of predicted structures and for the identification of promising molecules for a target property. Graphical abstract: [Figure not available: see fulltext.].