While molecular additives are commonly used for the tuning of crystal growth and defect passivation in halide perovskite solar cells, additive selection is often done based on peak efficiency or chemical intuition. In this paper, we seek to determine whether it is possible to rank additive performance in inverted \(\mathrm{Cs}_{0.05}\mathrm{MA}_{0.10}\mathrm{FA}_{0.85}\mathrm{PbI}_{3}\) devices using the combination of mechanistic analysis, population statistics, champion-cell retention, and trap density suppression via space charge limited current as an objective index. Four molecular additives are analyzed against the raw reference: 3,5-difluoropyridine-2-carboxylic acid (DFCA), 5-hydroxy-2-methylbenzoic acid (HMBA), gallic acid (GA), and caffeic acid (CA). First, a reasoning gate is applied in order to separate the meaningful additive recommendations from superficial pattern-matching. The photovoltaic reliability is calculated via mean \(PCE\), coefficient of variation (\(CV_{PCE}\)), and champion-cell performance. A trap density correction is subsequently applied based on the difference in defect density between the reference and additive-modified devices. Among those additives studied, HMBA yields the strongest total score. It leads to the highest mean \(PCE\) (\(18.20\pm0.27\%\)) and champion \(PCE\) (18.63\%), smallest coefficient of variation (\(1.48%\)), and lowest trap density (\(1.35\times10^{15}\to1.03\times10^{15}~\mathrm{cm^{-3}}\)). The other additives show varied performance, although DFCA also leads to an improvement in defect density. Both GA and CA reduce \(PCE\) and increase the coefficient of variation while failing the reliability requirement despite their multiplicity of polar functional groups.
