Commit aa9e28c9 authored by mufeili's avatar mufeili
Browse files

Update

parent bdc73970

deepchem/models/tests/test_gcn.py

+1 −1
Original line number Diff line number Diff line
@@ -35,7 +35,7 @@ def test_gcn_regression(): 
      learning_rate=0.003)



  # overfit test

  model.fit(dataset, nb_epoch=200)

  model.fit(dataset, nb_epoch=300)

  scores = model.evaluate(dataset, [metric], transformers)

  assert scores['mean_absolute_error'] < 0.5

deepchem/models/tests/test_mpnn.py

+2 −2
Original line number Diff line number Diff line
@@ -30,7 +30,7 @@ def test_mpnn_regression(): 
  model = MPNNModel(mode='regression', n_tasks=n_tasks, batch_size=10)



  # overfit test

  model.fit(dataset, nb_epoch=100)

  model.fit(dataset, nb_epoch=200)

  scores = model.evaluate(dataset, [metric], transformers)

  assert scores['mean_absolute_error'] < 0.5
@@ -52,7 +52,7 @@ def test_mpnn_classification(): 
      learning_rate=0.001)



  # overfit test

  model.fit(dataset, nb_epoch=100)

  model.fit(dataset, nb_epoch=200)

  scores = model.evaluate(dataset, [metric], transformers)

  assert scores['mean-roc_auc_score'] >= 0.85

deepchem/models/torch_models/mpnn.py

+2 −2
Original line number Diff line number Diff line
@@ -306,6 +306,6 @@ class MPNNModel(TorchModel): 
        graph.to_dgl_graph(self_loop=self._self_loop) for graph in inputs[0]

    ]

    inputs = dgl.batch(dgl_graphs).to(self.device)

    _, labels, weights = super(MPNNModel, self)._prepare_batch(

        ([], labels, weights))

    _, labels, weights = super(MPNNModel, self)._prepare_batch(([], labels,

                                                                weights))

    return inputs, labels, weights

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