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Operationalizing "Material Similarity" for Domain Adaptation: A Definitional Boundary for Composition-Transfer Learning
Material similarity functions as the implicit premise underlying domain adaptation in materials informatics, yet it remains largely undefined, rendering transfer claims difficult to evaluate and compare. This work establishes a task-dependent, operational definition of material similarity for composition-transfer learning, grounded in four orthogonal dimensions: composition, structure, property behavior, and local atomic environment. By examining current usage patterns, it reveals systematic ambiguities arising from single-dimension interpretations and demonstrates how these ambiguities contribute to inconsistent transfer outcomes. The proposed framework introduces threshold-based criteria and a weighted similarity score that jointly determine when transfer is justified, alongside boundary conditions that constrain successful adaptation. Gray zones and edge cases are analyzed to show how trade-offs across dimensions must be explicitly quantified rather than implicitly assumed. The resulting formulation repositions similarity as a measurable, task-specific precondition rather than a descriptive label, enabling pre-transfer validation and standardized reporting. This shift provides a conceptual foundation for reproducible domain adaptation, aligning materials machine learning with more rigorous principles of transferability and model generalization.
Journal of Computational and Data-Driven Materials Engineering
Original Research | Open access | 18 January 2023 | Article: 17
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