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Cross-Laboratory Generalization Failure in Perovskite Solar Cell Machine Learning: A Diagnostic Protocol and Evaluation Threshold

delete2026-07-25
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OA
AI
M
Minseong Kim
J
Jinho Lee
H
Hye W. Chun
E
Eun Seo Shin
H
Hyosung Choi
D
Dong-Won Kang
J
Jong H Kim
S
Shujuan Huang
J
Jincheol Kim *
DOI:10.1016/j.egyai.2026.100856delete
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Abstract

Abstract

En 中文
• Within-lab R² in perovskite machine learning can conceal cross-lab failure. • Within-lab R² of 0.44 collapses to leave-one-lab-out R² of −3.04 in 819 cells. • The collapse is reproducible across five model families and three laboratories. • A diagnostic protocol with explicit cross-lab threshold (LOLO R² > 0) is provided. • Lab-aware evaluation must become the default, not an optional addition.
Keywords:
Perovskite solar cells
Machine learning
Cross-laboratory generalization
Leave-one-laboratory-out cross-validation
SHAP analysis
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Energy and AI
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