About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
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Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Generative Model for Closed-loop Multi-property Materials Predictions and Discovery |
Author(s) |
Christopher Stiles, Elizabeth Pogue, Alexander New, Brandon Wilfong, Gregory Bassen, Izze Hedrick, Eddie Gienger, Christine Piatko, Janna Domenico, Michael Pekala, Nam Le, Victor Leon, Christopher Ratto, Andrew Lennon, Tyrel M. McQueen |
On-Site Speaker (Planned) |
Christopher Stiles |
Abstract Scope |
Machine learning (ML) techniques present tremendous opportunities to accelerate materials design and discovery, but significant developments are required to adapt and extend approaches from other domains, like images. ML models for materials must generally contend with sparser and more inhomogeneous data; these challenges are compounded in practical tasks that require simultaneous optimization of multiple properties. We present results from a "closed-loop" approach that integrates ML predictions with experimental synthesis and characterization to provide new data and update the models. We first demonstrated success in the discovery of superconductors by utilizing information from several public databases with in-house synthesis and characterization of crystal structure and critical temperature to train our models. Then, we expanded the task to include prediction of mechanical properties, in addition to superconductivity. This enables the practical design of materials that simultaneously target multiple properties. Finally, we present a generative approach for targeted material composition and structure generation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Characterization, Computational Materials Science & Engineering |