Discovering unusual structures from exception using big data and machine learning techniques

Recently, machine learning (ML) has become a widely used technique in materials science study. Most work focuses on predicting the rule and overall trend by building a machine learning model. However, new insights are often learnt from exceptions against the overall trend. In this work, we demonstrate that how unusual structures are discovered from exceptions when machine learning is used to get the relationship between atomic and electronic structures based on big data from high-throughput calculation database. For example, after training an ML model for the relationship between atomic and electronic structures of crystals, we find AgO2F, an unusual structure with both Ag3+ and O-2(2), from structures whose band gap deviates much from the prediction made by our model. A further investigation on this structure might shed light into the research on anionic redox in transition metal oxides of Li-ion batteries. (C) 2019 Science China Press. Published by Elsevier B.V. and Science China Press. All rights reserved.