Introductory remarks - materials design in the age of machine learning: Achievements and opportunities

Abstract

The current Special Issue provides an excellent snapshot of the impressive computational capabilities to simulate, understand, and predict the properties of a range of different materials including phase change materials, glasses, battery materials, and high-entropy alloys, addressing phenomena such as electronic excitations, nucleation, and irradiation effects. The present introductory remarks are putting these achievements in the perspective of the overall development of the field of computational materials science, highlighting the key accomplishments, and also identifying the current limitations, thus showing opportunities for further research and progress.