yapf (fafc1120) · Commits · 钟慕尧 / deepchem

examples/sampl/sampl_graph_conv.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -12,7 +12,8 @@ tf.set_random_seed(123)
		import deepchem as dc

		# Load SAMPL(FreeSolv) dataset
		SAMPL_tasks, SAMPL_datasets, transformers = dc.molnet.load_sampl(featurizer='GraphConv')
		SAMPL_tasks, SAMPL_datasets, transformers = dc.molnet.load_sampl(
		featurizer='GraphConv')
		train_dataset, valid_dataset, test_dataset = SAMPL_datasets

		# Define metric
		@@ -20,8 +21,7 @@ metric = dc.metrics.Metric(dc.metrics.pearson_r2_score, np.mean)

		# Batch size of models
		batch_size = 50
		model = dc.models.GraphConvModel(
		len(SAMPL_tasks), mode='regression')
		model = dc.models.GraphConvModel(len(SAMPL_tasks), mode='regression')

		# Fit trained model
		model.fit(train_dataset, nb_epoch=20)