Virtual Computational Chemistry Laboratory

Input data Output results Example List of key words


Keyword of Integer Type

This keyword indicates number of iterations that will be used in neural network training.

The neural network training is stopped if there is no improvement of RMSE error for the validation set (or learning set, if no validation option is selected in PARTITION) after ITERATIONS iterations (this corresponds to detection of the early stopping point) or RMSE error for the training set is less than LIMIT value. The training is also stopped if total number of iterations in program equals to 5*ITERATIONS.

We suggest that user perform a test run using 5-10 ensembles and SHOW option to identify which number of iterations
is actually required for his/her task.

Default value is {1000}.

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