Open access
Aug 2026
Reliable Machine Learning Screening of Adsorption Energies Is Better Assessed with Formula-Grouped Cross-Validation
A realistic performance boundary is outlined for bulk-to-surface ML in this benchmark: O* can be very coarsely prioritized from bulk descriptors within a limited domain, whereas H* and OH* are unlikely to be quantitatively predicted from bulk descriptors alone and would benefit from surface-aware models.
Wen-Jie Wu, Ming-Ling Yang, Ping Cheng et al.
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