Efficient Exploration of Microstructure-Property Spaces via Active Learning

Abstract

In materials design, supervised learning plays an important role for optimization and inverse modeling of microstructure-property relations. To successfully apply supervised learning models, it is essential to train them on suitable data. Here, suitable means that the data covers the microstructure and property space sufficiently and, especially for optimization and inverse modeling, that the property space is explored broadly. For virtual materials design, typically data is generated by numerical simulations, which implies that data pairs can be sampled on demand at arbitrary locations in microstructure space. However, exploring the space of properties remains challenging. To tackle this problem, interactive learning techniques known as active learning can be applied. The present work is the first that investigates the applicability of the active learning strategy query-by-committee for an efficient property space exploration. Furthermore, an extension to active learning strategies is described, which prevents from exploring regions with properties out of scope (i.e., properties that are physically not meaningful or not reachable by manufacturing processes).