About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Deep Gaussian Process Based Bayesian Optimization for Materials Discovery in High Entropy Alloy Space |
Author(s) |
Sk Md Ahnaf Akif Alvi, Jan Janssen, Danial Khatamsaz, Douglas Allaire, Danny Perez, Raymundo Arroyave |
On-Site Speaker (Planned) |
Sk Md Ahnaf Akif Alvi |
Abstract Scope |
Bayesian optimization(BO) has proven to be a powerful approach to materials discovery and design problems given limited knowledge and no functional form. In addition to BO based on conventional gaussian process (cGP-BO), BO using multi-task GP(MTGP-BO) and deep GP(DGP-BO) hold even more potential because of their ability to model material properties of different types and learn from the shared information in different properties. Our current work proceeds to show the utility of MTGP-BO and DGP-BO on a specific material design task, comprising of discovering compositions with low thermal expansion coefficient (TEC)-high bulk modulus(BM) in the FeCrNiCoCu high entropy alloy(HEA) space. MTGP-BO and DGP-BO, having sophisticated kernel structure, demonstrated improved performance in comparison to cGP-BO. The study also demonstrates the robustness of a novel heterotopic DGP-BO formulation(hDGP-BO) that exhibited better performance than conventional isotopic DGP-BO(iDGP-BO). This work opens new possibilities for leveraging GPs with deep architecture for multi-objective materials discovery. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, ICME |