example codes change (cdee28d1) · Commits · 钟慕尧 / deepchem

examples/qm7/qm7_DTNN.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -23,10 +23,10 @@ metric = [dc.metrics.Metric(dc.metrics.mean_absolute_error, mode="regression"),
		# Batch size of models
		batch_size = 50
		graph_model = dc.nn.SequentialDTNNGraph(max_n_atoms=23, n_distance=100)
		graph_model.add(dc.nn.DTNNEmbedding(n_features=20))
		graph_model.add(dc.nn.DTNNStep(n_features=20, n_distance=100))
		graph_model.add(dc.nn.DTNNStep(n_features=20, n_distance=100))
		graph_model.add(dc.nn.DTNNGather())
		graph_model.add(dc.nn.DTNNEmbedding(n_embedding=20))
		graph_model.add(dc.nn.DTNNStep(n_embedding=20, n_distance=100))
		graph_model.add(dc.nn.DTNNStep(n_embedding=20, n_distance=100))
		graph_model.add(dc.nn.DTNNGather(n_embedding=20))

		model = dc.models.DTNNRegressor(
		graph_model,

+4 −7

Original line number	Diff line number	Diff line
		"""
		Script that trains graph-conv models on Tox21 dataset.
		"""
		from __future__ import print_function
		from __future__ import division
		from __future__ import unicode_literals
		@@ -22,10 +19,10 @@ metric = dc.metrics.Metric(dc.metrics.pearson_r2_score, mode="regression")
		# Batch size of models
		batch_size = 50
		graph_model = dc.nn.SequentialDTNNGraph(max_n_atoms=23, n_distance=100)
		graph_model.add(dc.nn.DTNNEmbedding(n_features=20))
		graph_model.add(dc.nn.DTNNStep(n_features=20, n_distance=100))
		graph_model.add(dc.nn.DTNNStep(n_features=20, n_distance=100))
		graph_model.add(dc.nn.DTNNGather(n_tasks=len(tasks)))
		graph_model.add(dc.nn.DTNNEmbedding(n_embedding=20))
		graph_model.add(dc.nn.DTNNStep(n_embedding=20, n_distance=100))
		graph_model.add(dc.nn.DTNNStep(n_embedding=20, n_distance=100))
		graph_model.add(dc.nn.DTNNGather(n_tasks=len(tasks), n_embedding=20))

		model = dc.models.DTNNRegressor(
		graph_model,