molprop.train_single_model.single_model_run

molprop.train_single_model.single_model_run(cfg)

Performs the training and inference process for a specific dataset splitted in training, validation and test datasets.

Parameters:

cfg (Config) – Config (defined in the defaultconfig.yaml).

Returns:

Dataset splitted into training, validation and test. trained_models (dict): Trained models. results (dict): Predictions.

Return type:

datamodule (PyGDataModule object)