Virtual Computational Chemistry Laboratory

Input data Output results Examples List List of key words


Keyword of ChoiceType

Performs full cross- validation using  leave-one-out method.
One data entry is is left out at a time and its value predicted aftercomplete  calculations determined by the ANALYSISkeyword, i.e., after fit or selection of the parameters for the remainingdata set. This procedure is repeated for all data entries. The LOOcalculations, however, are quite time demanding, since one completeANALYSISshould be done for each data entry.
off {0} -- do notperform LOO
on {1} -- performLOO

The default value is off {0}.

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