Interpretable machine learning for materials design

Fueled by the widespread adoption of machine learning and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in silico prediction of materials properties. When training models to predict material properties, researchers often face a difficult choice between a model’s interpretability and performance. We study this trade-off by leveraging four different state-of-the-art machine learning techniques: XGBoost, SISSO, Roost, and TPOT for the prediction of structural and electronic properties of perovskites and 2D materials. We then assess the future outlook of the continued integration of machine learning into materials discovery and identify the key problems that will continue to challenge researchers as the size of the literature’s datasets and complexity of models increases. Finally, we offer several possible solutions to these challenges with a focus on retaining interpretability and share our thoughts on magnifying the impact of machine learning on materials design. Graphical abstract: [Figure not available: see fulltext.].