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Molecular descriptors are critical for determining the accuracy of machine learning (ML) study on organic photovoltaics (OPV). To unravel the complex relationship between molecular properties and device performance, on the basis of 510 donor‐acceptor pairs in OPV active layer, the open‐circuit voltage loss (VOC‐loss), dielectric constants of donor and acceptor (ε‐D and ε‐A) were firstly implemented...