Commit 46874402 authored by Joseph Gomes's avatar Joseph Gomes
Browse files

Fixes

parent 1f871eeb
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+1 −1
Original line number Diff line number Diff line
@@ -214,7 +214,7 @@ class TensorflowMultiTaskFitTransformRegressor(TensorflowMultiTaskRegressor):
	       layer_sizes=layer_sizes, weight_init_stddevs=weight_init_stddevs, 
	       bias_init_consts=bias_init_consts, penalty=penalty, 
	       penalty_type=penalty_type, dropouts=dropouts, 
	       learning_rate=self.learning_rate, momentum=momentum, optimizer=optimizer, 
	       learning_rate=learning_rate, momentum=momentum, optimizer=optimizer, 
	       batch_size=batch_size, n_classes=n_classes, pad_batches=False, verbose=verbose, seed=seed, 
	       **kwargs)

+3 −3
Original line number Diff line number Diff line
@@ -21,15 +21,15 @@ fit_transformers = [dc.trans.CoulombFitTransformer(train_dataset.X, num_atoms)]
regression_metric = [dc.metrics.Metric(dc.metrics.mean_absolute_error, 
                                      mode="regression"), dc.metrics.Metric(dc.metrics.pearson_r2_score,
				      mode="regression")]
model = dc.models.TensorflowCoulombMatrixRegressor(
model = dc.models.TensorflowMultiTaskFitTransformRegressor(
    n_tasks=1, n_features=23,
    learning_rate={0: 0.001, 500: 0.0025, 2500: 0.005, 12500: 0.01} , momentum=.8, batch_size=25,
    learning_rate=0.001 , momentum=.8, batch_size=25,
    weight_init_stddevs=[1/np.sqrt(400),1/np.sqrt(100),1/np.sqrt(100)],
    bias_init_consts=[0.,0.,0.], layer_sizes=[400,100,100], 
    dropouts=[0.01,0.01,0.01], fit_transformers=fit_transformers, n_evals=10, seed=123)

# Fit trained model
model.fit(train_dataset, nb_epoch=50)
model.fit(train_dataset, nb_epoch=5)
model.save()

train_scores = model.evaluate(train_dataset, regression_metric, transformers)