Merge pull request #1583 from peastman/kerasmodel (6e0b7fc0) · Commits · 钟慕尧 / deepchem

deepchem/data/datasets.py

+23 −8

Original line number	Diff line number	Diff line
		@@ -317,16 +317,19 @@ class NumpyDataset(Dataset):
		if n_samples > 0:
		if y is None:
		# Set labels to be zero, with zero weights
		y = np.zeros((n_samples, n_tasks))
		w = np.zeros_like(y)
		y = np.zeros((n_samples, n_tasks), np.float32)
		w = np.zeros((n_samples, 1), np.float32)
		if ids is None:
		ids = np.arange(n_samples)
		if w is None:
		w = np.ones_like(y)
		if not isinstance(X, np.ndarray):
		X = np.array(X)
		if not isinstance(y, np.ndarray):
		y = np.array(y)
		if w is None:
		if len(y.shape) == 1:
		w = np.ones(y.shape[0], np.float32)
		else:
		w = np.ones((y.shape[0], 1), np.float32)
		if not isinstance(w, np.ndarray):
		w = np.array(w)
		self._X = X
		@@ -751,7 +754,10 @@ class DiskDataset(Dataset):
		if os.path.exists(w_filename):
		w = np.array(load_from_disk(w_filename))
		else:
		w = np.ones(y.shape)
		if len(y.shape) == 1:
		w = np.ones(y.shape[0], np.float32)
		else:
		w = np.ones((y.shape[0], 1), np.float32)
		else:
		w = None
		yield (X, y, w, ids)
		@@ -975,7 +981,10 @@ class DiskDataset(Dataset):

		if y is not None:
		if w is None:
		w = np.ones_like(y)
		if len(y.shape) == 1:
		w = np.ones(y.shape[0], np.float32)
		else:
		w = np.ones((y.shape[0], 1), np.float32)

		if tasks is None:
		if len(y.shape) > 1:
		@@ -1170,7 +1179,10 @@ class DiskDataset(Dataset):
		if os.path.exists(w_filename):
		w = np.array(load_from_disk(w_filename))
		else:
		w = np.ones(y.shape)
		if len(y.shape) == 1:
		w = np.ones(y.shape[0], np.float32)
		else:
		w = np.ones((y.shape[0], 1), np.float32)
		else:
		w = None

		@@ -1370,7 +1382,10 @@ class ImageDataset(Dataset):
		self._X_shape = self._find_array_shape(X)
		self._y_shape = self._find_array_shape(y)
		if w is None:
		w = np.ones(self._y_shape[:2])
		if len(self._y_shape) == 1:
		w = np.ones(self._y_shape[0], np.float32)
		else:
		w = np.ones((self._y_shape[0], 1), np.float32)
		if ids is None:
		if not isinstance(X, np.ndarray):
		ids = X

deepchem/data/tests/test_image_dataset.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -45,7 +45,7 @@ class TestImageDataset(test_util.TensorFlowTestCase):
		x_shape, y_shape, w_shape, ids_shape = ds2.get_shape()
		np.testing.assert_array_equal([10], x_shape)
		np.testing.assert_array_equal([10, 28, 28], y_shape)
		np.testing.assert_array_equal([10, 28], w_shape)
		np.testing.assert_array_equal([10, 1], w_shape)
		np.testing.assert_array_equal([10], ids_shape)
		np.testing.assert_array_equal(ds2.X.shape, x_shape)
		np.testing.assert_array_equal(ds2.y.shape, y_shape)

deepchem/metrics/init.py

+2 −0

Original line number	Diff line number	Diff line
		@@ -304,6 +304,8 @@ class Metric(object):
		y_pred_task = y_pred[:, task]
		if len(w.shape) == 1:
		w_task = w
		elif w.shape[1] == 1:
		w_task = w[:, 0]
		else:
		w_task = w[:, task]

deepchem/models/init.py

+1 −0

Original line number	Diff line number	Diff line
		@@ -5,6 +5,7 @@ from __future__ import division
		from __future__ import unicode_literals

		from deepchem.models.models import Model
		from deepchem.models.keras_model import KerasModel
		from deepchem.models.sklearn_models import SklearnModel
		from deepchem.models.xgboost_models import XGBoostModel
		from deepchem.models.multitask import SingletaskToMultitask

deepchem/models/keras_model.py

0 → 100644

+833 −0

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