Probing out-of-distribution generalization in machine learning for materials
Abstract Scientific machine learning (ML) aims to develop generalizable models, yet assessments of generalizability often rely on heuristics. Here, we demonstrate in the materials science setting that heuristic evaluations lead to biased conclusions of ML generalizability and benefits of neural scal...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-01-01
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| Series: | Communications Materials |
| Online Access: | https://doi.org/10.1038/s43246-024-00731-w |