Directed Message Passing Neural Network for Predicting Power Conversion Efficiency in Organic Solar Cells.

Organic solar cells (OSCs) have emerged as a promising technology for renewable energy generation, and researchers are constantly exploring ways to improve their efficiency. For prediction of photovoltaic properties in OSCs, many machine learning models have been used in the past. All the models are used with fixed molecular descriptors and molecular fingerprints as input for power conversion efficiency (PCE) prediction. Recently, the graph neural network (GNN), which can model graph structures of the molecule, has received increasing attention as a method that could potentially overcome the limitations of fixed descriptors by learning the task-specific representations using graph convolutions. In this study, we have used the directed message passing neural network (D-MPNN), an emerging type of GNN for predicting PCE of organic solar cells, and the results are compared for the same train and test set with fixed descriptors and fingerprints. The excellent performance demonstrated by the D-MPNN model in this investigation highlights its potential for predicting PCE, surpassing the limitations of conventional fixed descriptors.