Model Testing

[MasterLucas]

Dear Sir/ Madam,

I have a question about testing a trained model. I know I can specify the number of examples I want to use for testing when creating the dataset using the spk.data.AtomsDataModule. However, suppose I am training a set of different models, for instance, to compare their performance with different training and validation splits. How could I ensure that the same examples are used for testing each model?

Yours faithfully,

Lucas Bandeira

[jnsLs]

Hi Lucas,

in spk.data.AtomsDataModule you can either specify the number of training and validation samples ('num_train' and 'num_val') or provide the path to a split file. The latter contains sample indices for the train, val and test set. The indices correspond to the respective sample indices in the dataset. In your case I would recommend specifying several split files with identical indices in the test set.

Best, Jonas

[MasterLucas]

Hi Jonas,

Thank you very much for your reply. What would be the most appropriate way to do this? Could I simply use np.savez to create the split files?

Yours sincerely,

Lucas Bandeira

[jnsLs]

Hi Lucas, using np.savez is a valid way to do this :) Best, Jonas

[MasterLucas]

Nice! Thank you very much, Jonas!