rdkit.ML.Neural.CrossValidate

Package rdkit :: Package ML :: Package Neural :: Module CrossValidate |
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# Module CrossValidate

source code

    handles doing cross validation with neural nets

    This is, perhaps, a little misleading.  For the purposes of this module,
    cross validation == evaluating the accuracy of a net.

Functions | [hide private]
CrossValidate(net, testExamples, tolerance, appendExamples=0) Determines the classification error for the testExamples **Arguments** | source code
CrossValidationDriver(examples, attrs=`[``]`, nPossibleVals=`[``]`, holdOutFrac=0.3, silent=0, tolerance=0.3, calcTotalError=0, hiddenSizes=None, **kwargs) **Arguments** | source code

Variables | [hide private]
| __package__ = ``'``rdkit.ML.Neural``'``

Imports: Network, Trainers, SplitData, math

Function Details | [hide private]

### CrossValidate(net, testExamples, tolerance, appendExamples=0) | source code
    Determines the classification error for the testExamples
     **Arguments**

       - tree: a decision tree (or anything supporting a _ClassifyExample()_ method)

       - testExamples: a list of examples to be used for testing

       - appendExamples: a toggle which is ignored, it's just here to maintain
          the same API as the decision tree code.

     **Returns**

       a 2-tuple consisting of:

         1) the percent error of the net

         2) a list of misclassified examples

    **Note**
      At the moment, this is specific to nets with only one output

### CrossValidationDriver(examples, attrs=`[``]`, nPossibleVals=`[``]`, holdOutFrac=0.3, silent=0, tolerance=0.3, calcTotalError=0, hiddenSizes=None, **kwargs) | source code
    **Arguments**

      - examples: the full set of examples

      - attrs: a list of attributes to consider in the tree building
         *This argument is ignored*

      - nPossibleVals: a list of the number of possible values each variable can adopt
         *This argument is ignored*

      - holdOutFrac: the fraction of the data which should be reserved for the hold-out set
         (used to calculate the error)

      - silent: a toggle used to control how much visual noise this makes as it goes.

      - tolerance: the tolerance for convergence of the net

      - calcTotalError: if this is true the entire data set is used to calculate
           accuracy of the net

      - hiddenSizes: a list containing the size(s) of the hidden layers in the network.
           if _hiddenSizes_ is None, one hidden layer containing the same number of nodes
           as the input layer will be used

    **Returns**

       a 2-tuple containing:

         1) the net

         2) the cross-validation error of the net

    **Note**
      At the moment, this is specific to nets with only one output