fig6

Figure 6. The data-driven Co-PAS framework and molecular encoding mechanisms for perovskite photovoltaic additive discovery. (A) Schematic of the Co-PAS workflow for screening candidate additives in PSCs. The screening process involves five steps: molecule scaffold classification, model prediction, property screening, literature search, and experiment validation. Reprinted with permission^[165]. Copyright 2025, John Wiley and Sons. (B) Methods for molecular representation, including Molecular Access System (MACCS) fingerprints and RDKit molecular descriptors: MACCS fingerprints illustrate the binary encoding of molecular structures, and RDKit molecular descriptors are used to quantify various molecular features. Reprinted with permission^[165]. Copyright 2025, John Wiley and Sons.