Identification of High-Reliability Regions of Machine Learning Predictions Based on Materials Chemistry

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular, for the application of ML to small data sets often found in materials science. Using ML prediction for transparent conductor oxide formation energy and band gap, dilute solute diffusion, and perovskite formation energy, band gap, and lattice parameter as examples, we demonstrate that (1) construction of a convex hull in feature space that encloses accurately predicted systems can be used to identify regions in feature space for which ML predictions are highly reliable; (2) analysis of the systems enclosed by the convex hull can be used to extract physical understanding; and (3) materials that satisfy all well-known chemical and physical principles that make a material physically reasonable are likely to be similar and show strong relationships between the properties of interest and the standard features used in ML. We also show that similar to the composition–structure–property relationships, inclusion in the ML training data set of materials from classes with different chemical properties will not be beneficial for the accuracy of ML prediction and that reliable results likely will be obtained by ML model for narrow classes of similar materials even in the case where the ML model will show large errors on the data set consisting of several classes of materials.