An efficient machine learning approach to establish structure-property linkages

Abstract

Full-field simulations with synthetic microstructure offer unique opportunities in predicting and understanding the linkage between microstructural variables and properties of a material prior to or in conjunction with experimental efforts. Nevertheless, the computational cost restrains the application of full-field simulations in optimizing materials microstructures or in establishing comprehensive structure-property linkages. To address this issue, we propose the use of machine learning technique, namely Gaussian process regression, with a small number of full-field simulation results to construct structure-property linkages that are accurate over a wide range of microstructures. Furthermore, we demonstrate that with the implementation of expected improvement algorithm, microstructures that exhibit most desirable properties can be identified using even smaller number of full-field simulations.