Virtual Computational Chemistry Laboratory

Input data Output results Examples List List of key words


Keyword of ChoiceType

Indicates that the reversed order of input and output (target)values is used in the data file.
The standard order is X, independent variables, are followed by Y,targets or dependent variables. The number of X variables is defined inINPUTSand number of Y variables in OUTPUTS (this numberis alwaus 1 and it is not used as a keyword for the Polynomial Neural Networks).For example, if we have n variables X and m variables Y thestandard order is:

X1 X2 ... Xn  Y1 ... Ym

and reversed order is:

Y1 ... Ym X1 X2 ... Xn

 off{0} -- standard order, first inputs and then outputs variables
 on{1} -- reversed order

This option is also discussed in Input data.

    This keyword controls output information flow. It consists from a numberof checkboxes:
  • display calculated vs. experimental values  request the programto return file graphics that will be used in graphical display of calculatedresults;
  • save input data in LogFile can be used to control how the inputdata were processed by program;
  • save calculated values in LogFile return table with prediction ofdata by different models;
  • save detailed statistic of analysis in LogFile is used to displaycalculated results on intermediate steps of analysis. Usually, only thefinal results are shown;
  • save statistic of input data in LogFile provides some analysis ofcorrelations of the input data entries.
  • all selects all aforementioned options

You can see an example with all these options here.

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