Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies


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FREE-DOWNLOADRM Balabin… – The Journal of chemical physics, 2009
Artificial neural network (ANN) approach has been applied to estimate the density functional
theory (DFT) energy with large basis set using lower-level energy values and molecular
descriptors. A total of 208 different molecules were used for the ANN training, cross