more bugfixes (d6b58d4a) · Commits · 钟慕尧 / deepchem

deepchem/models/tests/test_overfit.py

+0 −1

Original line number	Diff line number	Diff line
		@@ -428,7 +428,6 @@ class TestOverfit(test_util.TensorFlowTestCase):
		scores = model.evaluate(dataset, [classification_metric])
		assert scores[classification_metric.name] > .9
		'''

		'''
		def test_IRV_multitask_classification_overfit(self):
		"""Test IRV classifier overfits tiny data."""

+3 −3

Original line number	Diff line number	Diff line
		@@ -511,7 +511,7 @@ class CoulombFitTransformer(Transformer):
		>>> w = np.ones((n_samples, n_tasks))
		>>> dataset = dc.data.NumpyDataset(X, y, w, ids)
		>>> fit_transformers = [dc.trans.CoulombFitTransformer(dataset)]
		>>> model = dc.models.TensorflowMultiTaskFitTransformRegressor(n_tasks,
		>>> model = dc.models.MultiTaskFitTransformRegressor(n_tasks,
		... [n_features, n_features], batch_size=n_samples, fit_transformers=fit_transformers, n_evals=1)
		n_features after fit_transform: 12
		"""
		@@ -556,8 +556,8 @@ class CoulombFitTransformer(Transformer):

		def _realize_(x):
		assert (len(x.shape) == 2)
		inds = np.argsort(-(x2).sum(axis=0).5 + np.random.normal(
		0, self.noise, x[0].shape))
		inds = np.argsort(
		-(x2).sum(axis=0).5 + np.random.normal(0, self.noise, x[0].shape))
		x = x[inds, :][:, inds] * 1
		x = x.flatten()[self.triuind]
		return x