An attention-driven long short-term memory network for high throughput virtual screening of organic photovoltaic candidate molecules

•Introduced an Attention-LSTM network for predicting molecular properties.•A data augmentation routine is used to further enhance predictive accuracy.•State-of-the-art results are achieved on the NREL OPV and Harvard CEP datasets.•Generalizability shown on the ZINC-250k dataset for predicting drug-l...

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