Encoding the atomic structure for machine learning in materials science

Abstract In recent years, we have witnessed a widespread application of machine learning techniques in the field of materials science, owing to the increased availability of research data and sophisticated algorithms. At the core of this technology lies the ability to encode material structures into descriptors that are understandable for a computer. Although significant advances have been made in this area, there is a continued need to explore efficient structure‐encoding strategies so as to maximize the predictive power of the machine learning models. Here we present a revision of the exciting progress in four representative structural features that are capable of describing the structures of diverse materials: structure graph, Coulomb matrix, topological descriptor, and diffraction fingerprint. Particular attention is given to the studies of crystalline solids, which appear more challenging to be encoded than molecules. By summarizing previous works and presenting critical appraisals of these descriptors, this review could offer some guideline for the selection of structural features and stimulate inspiration for the design of powerful descriptors suited towards different tasks. This article is categorized under: Structure and Mechanism > Computational Materials Science Data Science > Artificial Intelligence/Machine Learning