Update (af9644c7) · Commits · 钟慕尧 / deepchem

deepchem/models/tests/test_attentivefp.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -52,7 +52,7 @@ def test_attentivefp_classification():
		learning_rate=0.001)

		# overfit test
		model.fit(dataset, nb_epoch=70)
		model.fit(dataset, nb_epoch=100)
		scores = model.evaluate(dataset, [metric], transformers)
		assert scores['mean-roc_auc_score'] >= 0.85

+5 −3

Original line number	Diff line number	Diff line
		@@ -31,10 +31,12 @@ def test_gat_regression():
		mode='regression',
		n_tasks=n_tasks,
		number_atom_features=30,
		batch_size=10)
		batch_size=10,
		learning_rate=0.001
		)

		# overfit test
		model.fit(dataset, nb_epoch=150)
		model.fit(dataset, nb_epoch=300)
		scores = model.evaluate(dataset, [metric], transformers)
		assert scores['mean_absolute_error'] < 0.5

		@@ -81,7 +83,7 @@ def test_gat_reload():
		batch_size=10,
		learning_rate=0.001)

		model.fit(dataset, nb_epoch=60)
		model.fit(dataset, nb_epoch=80)
		scores = model.evaluate(dataset, [metric], transformers)
		assert scores['mean-roc_auc_score'] >= 0.85

+4 −4

Original line number	Diff line number	Diff line
		@@ -32,7 +32,7 @@ def test_gcn_regression():
		n_tasks=n_tasks,
		number_atom_features=30,
		batch_size=10,
		learning_rate=0.02)
		learning_rate=0.003)

		# overfit test
		model.fit(dataset, nb_epoch=150)
		@@ -55,10 +55,10 @@ def test_gcn_classification():
		n_tasks=n_tasks,
		number_atom_features=30,
		batch_size=10,
		learning_rate=0.001)
		learning_rate=0.0003)

		# overfit test
		model.fit(dataset, nb_epoch=50)
		model.fit(dataset, nb_epoch=70)
		scores = model.evaluate(dataset, [metric], transformers)
		assert scores['mean-roc_auc_score'] >= 0.85

		@@ -92,7 +92,7 @@ def test_gcn_reload():
		number_atom_features=30,
		model_dir=model_dir,
		batch_size=10,
		learning_rate=0.001)
		learning_rate=0.0003)
		reloaded_model.restore()

		pred_mols = ["CCCC", "CCCCCO", "CCCCC"]