We have curated a first-of-its-kind dataset of OPV device performance, molecular structures, and device fabrication parameters, with 558 data points. Assembling the dataset proved to be a significant challenge due to the heterogeneity of data reporting practices in the literature, namely the lack of consistent reporting requirements for device fabrication details and a lack of consistent reporting formats. We then explored a variety of molecular structure encoding methods (from onehot encoding to graph embeddings) and ML models (from MLR to GNN), and discussed the advantages and disadvantages of each choice.