Join Exabyte.io team expert, Dr. James Dean, as he introduces the team's recent work on Interpretable Machine Learning: a recent collaborative approach to building data-driven predictive models for materials.
Fueled by the widespread adoption of Machine Learning and the high-throughput screening of materials, the data-driven 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 or its performance. We study this trade-off by leveraging four different state-of-the-art ML 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 ML into materials discovery and identify 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 ML on materials design.
Participation is free, but pre-registration is required.