The structure of our neural networks.
Calculated absorption energies vs experimental absorption energies for all . Part (a) is for raw calculated absorption energies from the DFT approach. Part (b) is for neural network corrected absorption energies for the BPN approach. Part (c) is for the combined neural network and genetic algorithm corrected absorption energies for the GANN approach. Triangles (▵) are for the training set and crosses (×) are for the testing set. Insets are the histograms for the differences between the experimental and calculated absorption energies. All values are in units of eV.
The structure of the 150 organic molecules.
The experimental absorption energies and the differences between the calculated and experimental values of (in eV).
rms deviation of , DFT-BPN, and DFT-GANN corrections (in eV).
Optimized values of synaptic weights and ..
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