Machine learning-based inverse design methods considering data characteristics and design space size in materials design and manufacturing: a review

Abstract

In the last few decades, the influence of machine learning has permeated many areas of science and technology, including the field of materials science. This toolkit of data driven methods accelerated the discovery and production of new materials by accurately predicting the complicated physical processes and mechanisms that are not fully described by existing materials theories. However, the availability of a growing number of increasingly complex machine learning models confronts us with the question of "which machine learning algorithm to employ". In this review, we provide a comprehensive review of common machine learning algorithms used for materials design, as well as a guideline for selecting the most appropriate model considering the nature of the design problem. To this end, we classify the material design problems into four categories of: (i) the training data set being sufficiently large to capture the trend of design space (interpolation problem), (ii) a vast design space that cannot be explored thoroughly with the initial training data set alone (extrapolation problem), (iii) multi-fidelity datasets (small accurate dataset and large approximate dataset), and (iv) only a small dataset available. The most successful machine learning-based surrogate models and design approaches will be discussed for each case along with pertinent literature. This review focuses mostly on the use of ML algorithms for the inverse design of complicated composite structures, a topic that has received a lot of attention recently with the rise of additive manufacturing.