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Three donor–acceptor (D–A) polymers 2–4 were designed and investigated based on the reported polymer 1 with benzo[1,2-b:4,5-b′]dithiophene (BDT) as D fragment and diketopyrrolopyrrole (DPP) as A fragment. The fluorine substitutions on the BDT unit in molecule 2 have less influence on the lowest unoccupied molecular orbital (LUMO) compared with the carboxylate substitutions on the BDT unit in 3 and...
The neural network ensemble approach (NNE) is proposed for improving the generalization ability of neural networks and to reduce the calculation errors of density functional theory (DFT). The simple averaging approach (NNEA) and weighted averaging approach (NNEW) for combining the predictions of component neural networks we adopted respectively. As a demonstration, this combined DFT and NNE correction...
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