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MODELLING THE IONIZATION POTENTIAL OF HALO ALKANES BY NEURAL NETWORK APPROACH
He Liming, Bao Yushi, Lu Hui, Jin Qianyuan
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
1997, 14 (6):
770-776.
The Back propagation(BP) model of neural network is used to calculate the first ionization potention(IP) of haloalkanes.By optimizing the neural network,the standard deviation of errors of prediction(SDEP) using leave one out method within the known samples is 0.34eV,which is better than the reported predicting and calculating results by PLS.
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