About this Abstract |
Meeting |
2025 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 |
Incorporating Field-Specific Physical Constraints into Machine Learning for Materials Science |
Author(s) |
Anjana Anu Talapatra |
On-Site Speaker (Planned) |
Anjana Anu Talapatra |
Abstract Scope |
The development of real materials requires models that rigorously incorporate field-specific physical constraints to obtain accurate results. Often, machine learning is used to predict new materials with desirable properties without taking such constraints into consideration, resulting in unrealistic predictions of new compounds that are i) not synthesizable or ii) do not exhibit the predicted properties once synthesized or iii) propagate larger errors when used in materials discovery workflows. Physics-informed machine learning approaches are increasingly being applied to materials science problems with great success. However, these methods are inexact and their accuracy depends on the size of the training data. In this work, we present field-specific constrained models or
naturally constrained models that are independent of the size of the training dataset for the exact incorporation of field-specific physical constraints into the basic structure of a ML model. We implement this approach to investigate various materials science problems with inherent constraints. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Modeling and Simulation, |