Integrated learning-assisted design of metal–nitrogen–carbon single-atom catalysts: electronegativity regulates the coupling rules of interfacial valence electrons

) enhances the model's predictive accuracy by approximately 17%. The electronegativity-regulated interfacial valence electron coupling rules established in this study successfully unravels the "structure-activity relationship black box" challenge of SAC catalysts, providing a quantifiable and transferable approach for the design of high-performance SACs.