Multitask tests (f5c9223f) · Commits · 钟慕尧 / deepchem

deepchem/models/multitask.py

+8 −2

Original line number	Diff line number	Diff line
		@@ -61,11 +61,17 @@ class SingletaskToMultitask(Model):
		"""
		Concatenates results from all singletask models.
		"""
		N_tasks = len(self.tasks)
		n_tasks = len(self.tasks)
		n_samples = X.shape[0]
		y_pred = np.zeros((n_samples, N_tasks))
		y_pred = np.zeros((n_samples, n_tasks))
		for ind, task in enumerate(self.tasks):
		task_type = task_types[task]
		if task_type == "classification":
		y_pred[:, ind] = self.models[task].predict_on_batch(X)[:, 0]
		elif task_type == "regression":
		y_pred[:, ind] = self.models[task].predict_on_batch(X)
		else:
		raise ValueError("Invalid task_type")
		return y_pred

		def predict_proba_on_batch(self, X, n_classes=2):

+6 −1

Original line number	Diff line number	Diff line
		@@ -42,7 +42,12 @@ class SklearnModel(Model):
		Fits SKLearn model to data.
		"""
		X, y, w, _ = dataset.to_numpy()
		y, w = y.flatten(), w.flatten()
		y, w = np.squeeze(y), np.squeeze(w)
		######## DEBUG
		print("SklearnModel.fit()")
		print("X.shape, y.shape, w.shape")
		print(X.shape, y.shape, w.shape)
		######## DEBUG
		self.raw_model.fit(X, y, w)
		y_pred_raw = self.raw_model.predict(X)

+6 −0

Original line number	Diff line number	Diff line
		@@ -139,6 +139,12 @@ class TensorflowGraph(object):
		gradient_costs = [] # costs used for gradient calculation

		with self._shared_name_scope('costs'):
		######## DEBUG
		print("self.num_tasks")
		print(self.num_tasks)
		print("len(self.output)")
		print(len(self.output))
		######## DEBUG
		for task in xrange(self.num_tasks):
		task_str = str(task).zfill(len(str(self.num_tasks)))
		with self._shared_name_scope('cost_{}'.format(task_str)):

+1 −1

Original line number	Diff line number	Diff line
		@@ -136,7 +136,7 @@ class TensorflowMultiTaskClassifier(TensorflowClassifier):
		prev_layer_size = layer_sizes[i]

		self.output = model_ops.MultitaskLogits(
		layer, self.model_params["num_classification_tasks"])
		layer, self.num_tasks)

		def construct_feed_dict(self, X_b, y_b=None, w_b=None, ids_b=None):
		"""Construct a feed dictionary from minibatch data.

+7 −0

Original line number	Diff line number	Diff line
		@@ -300,6 +300,13 @@ def MultitaskLogits(features, num_tasks, num_classes=2, weight_init=None,
		logits.append(
		Logits(features, num_classes, weight_init=weight_init,
		bias_init=bias_init, dropout=dropout))
		###### DEBUG
		print("MultitaskLogits")
		print("num_tasks")
		print(num_tasks)
		print("len(logits)")
		print(len(logits))
		###### DEBUG
		return logits