Efficient sampling for decision making in materials discovery*

Abstract

Accelerating materials discovery crucially relies on strategies that efficiently sample the search space to label a pool of unlabeled data. This is important if the available labeled data sets are relatively small compared to the unlabeled data pool. Active learning with efficient sampling methods provides the means to guide the decision making to minimize the number of experiments or iterations required to find targeted properties. We review here different sampling strategies and show how they are utilized within an active learning loop in materials science.