Virtual Computational Chemistry Laboratory

Input data Output results Example List of key words


Keyword of Checkbox Type

Performs full cross- validation using  leave-one-out method.

    One data entry is is left out at a time and its value predicted after complete neural network calculations determined by the ANALYSIS keyword, i.e., after fit or pruning of input variables in the remaining data set. This procedure is repeated for all data entries. The LOO calculations, however, are quite time demanding, since one complete ANALYSIS should be done for each data entry.

    The neural network program also performs embedded virtual LOO (see Tetko et al, 1995) for random option inPARTITION. Both approaches provide very similar results using fit option in ANALYSIS. i.e. when validation of neural networks for the pre-set number of input variables is used. However, the results of virtual LOO  if the pruning option is selected in ANALYSIS, only corresponds to validation of the variables selected by the pruning and are not comparable with those of the full LOO procedure.

off {0} -- do not perform LOO
on {1} -- perform LOO

The default value is off {0}.

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