Virtual Computational Chemistry Laboratory

Input data Output results Example List of key words


Keyword of Integer Type

This keyword indicate number of input (independent) variables. The output (dependent) variables are defined by keyword OUTPUTS. Each variable is represented as a column of data table. The input variables can be before or after output (target) variables depending on REVERSED keyword. The keyword NAMES indicates that each data entry contains name in the first column.

The input variables are pre-processed before neural network calculations in several steps:

  • variables indicated in AVOID or not indicated in INCLUDE are eliminated;
  • highly correlated variables, with level of correlation defined by CORRELATION keyword, are eliminated;
  • each input variable is normalized according to range of activation function of the first layer neurons. The default range is [0.1,0.9] for logistic function, y=1./(1.+exp(-x)), that is used for all layers.

This parameter should be always defined by user for any calculations.

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