While high-throughput Density Functional Theory (DFT) has become a prevalent tool for materials discovery, it is limited by the relatively large computational cost. In this paper, we explore using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches. Our method works by using decision tree models to map DFT-calculated formation enthalpies to a set of attributes consisting of two distinct types: (i) composition-dependent attributes of elemental properties (as have been used in previous ML models of DFT formation energies), combined with (ii) attributes derived from the Voronoi tessellation of the compound's crystal structure. ML models created using this method have half the cross-validation error and similar training and evaluation speeds to models created with the Coulomb matrix and Pair Radial Distribution Function (PRDF) methods. For a dataset of 435,000 formation energies taken from the Open Quantum Materials Database (OQMD), our model achieves a mean absolute error (MAE) of 80 meV/atom in cross-validation, which is lower than the approximate error between DFTcomputed and experimentally-measured formation enthalpies and below 15% of the mean absolute deviation of the training set. We also demonstrate our method can accurately estimate the formation energy of materials outside of the training set and be used to identify materials with especially-large formation enthalpies. We propose that our models can be used to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.

This paper addresses an important materials engineering question: How can one identify the complete space (or as much of it as possible) of microstructures that are theoretically predicted to yield the desired combination of properties demanded by a selected application? We present a problem involving design of magnetoelastic Fe-Ga alloy microstructure for enhanced elastic, plastic and magnetostrictive properties. While theoretical models for computing properties given the microstructure are known for this alloy, inversion of these relationships to obtain microstructures that lead to desired properties is challenging, primarily due to the high dimensionality of microstructure space, multi-objective design requirement and non-uniqueness of solutions. These challenges render traditional search-based optimization methods incompetent in terms of both searching efficiency and result optimality. In this paper, a route to address these challenges using a machine learning methodology is proposed. A systematic framework consisting of random data generation, feature selection and classification algorithms is developed. Experiments with five design problems that involve identification of microstructures that satisfy both linear and nonlinear property constraints show that our framework outperforms traditional optimization methods with the average running time reduced by as much as 80% and with optimality that would not be achieved otherwise.

In designing microstructural materials systems, one of the key research questions is how to represent the microstructural design space quantitatively using a descriptor set that is sufficient yet small enough to be tractable. Existing approaches describe complex microstructures either using a small set of descriptors that lack sufficient level of details, or using generic high order microstructure functions of infinite dimensionality without explicit physical meanings. We propose a new machine learning-based method for identifying the key microstructure descriptors from vast candidates as potential microstructural design variables. With a large number of candidate microstructure descriptors collected from literature covering a wide range of microstructural material systems, a four-step machine learning-based method is developed to eliminate redundant microstructure descriptors via image analyses, to identify key microstructure descriptors based on structure–property data, and to determine the microstructure design variables. The training criteria of the supervised learning process include both microstructure correlation functions and material properties. The proposed methodology effectively reduces the infinite dimension of the microstructure design space to a small set of descriptors without a significant information loss. The benefits are demonstrated by an example of polymer nanocomposites optimization. We compare designs using key microstructure descriptors versus using empirically chosen microstructure descriptors as a demonstration of the proposed method.

There has been a growing recognition of the opportunities afforded by advanced data science and informatics approaches in addressing the computational demands of modeling and simulation of multiscale materials science phenomena. More specifically, the mining of microstructure-property relationships by various methods in machine learning and data mining opens exciting new opportunities that can potentially result in a fast and efficient material design. This work explores and presents multiple viable approaches for computationally efficient predictions of the microscale elastic strain fields in a three-dimensional (3-D) voxel-based microstructure volume element (MVE). Advanced concepts in machine learning and data mining, including feature extraction, feature ranking and selection, and regression modeling, are explored as data experiments. Improvements are demonstrated in a gradually escalated fashion achieved by (1) feature descriptors introduced to represent voxel neighborhood characteristics, (2) a reduced set of descriptors with top importance, and (3) an ensemble-based regression technique.

The response of a composite material is the result of a complex interplay between the prevailing mechanics and the heterogenous structure at disparate spatial and temporal scales. Understanding and capturing the multiscale phenomena is critical for materials modeling and can be pursued both by physical simulation-based modeling as well as data-driven machine learning-based modeling. In this work, we build machine learning-based data models as surrogate models for approximating the microscale elastic response as a function of the material microstructure (also called the elastic localization linkage). In building these surrogate models, we particularly focus on understanding the role of contexts, as a link to the higher scale information that most evidently influences and determines the microscale response. As a result of context modeling, we find that machine learning systems with context awareness not only outperform previous best results, but also extend the parallelism of model training so as to maximize the computational efficiency.