Accelerating the discovery of acceptor materials for organic solar cells by deep learning

Abstract

Abstract It is a time-consuming and costly process to develop affordable and high-performance organic photovoltaic materials. Computational methods are essential for accelerating the material discovery process by predicting power conversion efficiencies (PCE). In this study, we propose a deep learning-based framework (DeepAcceptor) to design and discover highly efficient small molecule acceptor materials. Specifically, an experimental dataset is constructed by collecting acceptor data from publications. Then, a deep learning-based model is customized to predict PCEs by applying graph representation learning to Bidirectional Encoder Representations from Transformers (BERT), with the atom, bond, and connection information in acceptor molecular structures as the input (abcBERT). The computational dataset derived from density functional theory (DFT) calculations and the experimental dataset from literature are used to pre-train and fine-tune the model, respectively. The abcBERT model outperforms other state-of-the-art models for the PCE prediction with MAE = 1.78 and R 2 = 0.67 on the test set. A molecular generation and screening process is built to find new high-performance acceptors for PM6. Three discovered candidates are further validated by experiment, and the best PCE reaches 14.61%. The released user-friendly interface of DeepAcceptor greatly boosts the accessibility and efficiency of designing and discovering high-performance acceptors. Altogether, the DeepAcceptor framework with abcBERT is promising to predict the PCE and accelerate the discovery of high-performance acceptor materials.