Trade-offs in the latent representation of microstructure evolution
Saaketh Desai, Ankit Shrivastava, Marta D’Elia, Habib N. Najm, Rémi Dingreville
Abstract
Characterizing and quantifying microstructure evolution is critical to forming quantitative relationships between material processing conditions, resulting microstructure, and observed properties. Machine-learning methods are increasingly accelerating the development of these relationships by treating microstructure evolution as a pattern recognition problem, discovering relationships explicitly or implicitly. These methods often rely on identifying low-dimensional microstructural fingerprints as latent variables. However, using inappropriate latent variables can lead to challenges in learning meaningful relationships. In this work, we survey and discuss the ability of various linear and nonlinear dimensionality reduction methods including principal component analysis, autoencoders, and diffusion maps to quantify and characterize the learned latent space microstructural representations and their time evolution. We characterize latent spaces by their ability to represent high-dimensional microstructural data in terms of compression achieved as a function of the number of latent dimensions required to represent the data accurately, their accuracy based on their reconstruction performance, and the smoothness of the microstructural trajectories in latent dimension. We quantify these metrics for common microstructure evolution problems in material science including spinodal decomposition of a binary metallic alloy, thin film deposition of a binary metallic alloy, solidification of a single element from a melt pool, and grain growth in a single element polycrystal. This study provides considerations and guidelines for choosing dimensionality reduction methods when considering materials problems that involve high dimensional data and a variety of features over a range of lengths and time scales.