Loading examples/qm7/qm7_ANI.py +2 −2 Original line number Diff line number Diff line Loading @@ -18,7 +18,7 @@ train_dataset, valid_dataset, test_dataset = datasets # Batch size of models max_atoms = 23 batch_size = 16 batch_size = 128 layer_structures = [128, 128, 64] atom_number_cases = [1, 6, 7, 8, 16] Loading Loading @@ -47,7 +47,7 @@ model = dc.models.ANIRegression( mode="regression") # Fit trained model model.fit(train_dataset, nb_epoch=3000, checkpoint_interval=100) model.fit(train_dataset, nb_epoch=300, checkpoint_interval=100) print("Evaluating model") train_scores = model.evaluate(train_dataset, metric, transformers) Loading Loading
examples/qm7/qm7_ANI.py +2 −2 Original line number Diff line number Diff line Loading @@ -18,7 +18,7 @@ train_dataset, valid_dataset, test_dataset = datasets # Batch size of models max_atoms = 23 batch_size = 16 batch_size = 128 layer_structures = [128, 128, 64] atom_number_cases = [1, 6, 7, 8, 16] Loading Loading @@ -47,7 +47,7 @@ model = dc.models.ANIRegression( mode="regression") # Fit trained model model.fit(train_dataset, nb_epoch=3000, checkpoint_interval=100) model.fit(train_dataset, nb_epoch=300, checkpoint_interval=100) print("Evaluating model") train_scores = model.evaluate(train_dataset, metric, transformers) Loading
