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
|
Presentation Title |
Construction of Physical Property Temperature-Dependency Benchmarks for High-Accuracy Machine Learning Models |
Author(s) |
Takeshi Yokomizo, Yifan Sun, Masaya Kumagai, Hirofumi Tsuruta, Yuji Ohishi, Ken Kurosaki |
On-Site Speaker (Planned) |
Takeshi Yokomizo |
Abstract Scope |
With a surge in popularity, machine learning has been increasingly applied in materials science to predict materials properties. Traditionally, the performance of a machine learning model for a given property is assessed based on the total prediction error across all data points in the test set. While this approach is effective at determining the model’s overall predictive capacity, it falls short in evaluating its ability to discern a property’s temperature dependence, which is essential for developing physics-informed models. To address this overlooked issue, we explore several benchmarks to assess the capability of machine learning models to predict temperature dependence, using thermal conductivity as an example. Utilizing various methods, including k-means clustering and cosine similarity, we present a metric to quantify the similarity between the curves formed by predicted data points and the actual values. This metric can serve as a benchmark for evaluating future machine learning models on temperature-dependent properties. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Other, Other |