About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Validation, and Uncertainty Quantification
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Presentation Title |
DiSCoVeR Algorithm for Identifying Promising Unlikely Candidates for New Materials |
Author(s) |
Sterling G. Baird, Tran Diep, Taylor D. Sparks |
On-Site Speaker (Planned) |
Taylor D. Sparks |
Abstract Scope |
Machine learning already enables the discovery of new materials by providing rapid predictions of properties to complement slower calculations and experiments. However, a persistent criticism of machine learning enabled materials discovery is that new materials are very similar, both chemically and structurally, to previously known materials. This begs the question “Can machine learning ever learn new chemistries and families of materials that differ from those present in the training data?” Here, we propose the Descending from Stochastic Clustering Variance Regression (DiSCoVeR) algorithm to systematically discover unintuitive and even unlikely yet promising candidates for new materials. The approach leverages clustering algorithms and introduces a loss function penalty for suggesting candidates close to clusters of known materials. Furthermore, we utilize the Earth Movers Distance approach with a modified Pettifor scale to encode chemical similarity in addition to the traditional composition-based features. We show an ability to extrapolate towards unexpected and unusual candidates. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Modeling and Simulation |