Virtual Computational Chemistry Laboratory

Input data Output results Example List of key words



CRITERION

    FPE - Cross-validation "internal" criterion. FPE=SUM(Ycalc-Yexp)2(N+n)/(n-N). Ycalc and Yexp are the calculated and target values, n is the number of observations in the data set, and N is the number of terms in the model. The model is optimised to calculate a minimum value of this criterion for the training set.
    RR - External VALIDATION set will be used. RR=SUM(Ycalc-Yexp)2/n, where n is the number of observations in the external set.
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