Commit 7a6ac7e8 authored by mufeili's avatar mufeili
Browse files

Update

parent 9822f076

deepchem/models/tests/test_mpnn.py

0 → 100644
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Empty file added.

deepchem/models/torch_models/__init__.py

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@@ -4,3 +4,4 @@ from deepchem.models.torch_models.attentivefp import AttentiveFP, AttentiveFPMod 
from deepchem.models.torch_models.cgcnn import CGCNN, CGCNNModel

from deepchem.models.torch_models.gat import GAT, GATModel

from deepchem.models.torch_models.gcn import GCN, GCNModel

from deepchem.models.torch_models.mpnn import MPNN, MPNNModel

deepchem/models/torch_models/attentivefp.py

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@@ -197,7 +197,7 @@ class AttentiveFPModel(TorchModel): 
  >> tasks, datasets, transformers = dc.molnet.load_tox21(

  ..     reload=False, featurizer=featurizer, transformers=[])

  >> train, valid, test = datasets

  >> model = dc.models.AttentiveFPModel(mode='classification', n_tasks=len(tasks),

  >> model = AttentiveFPModel(mode='classification', n_tasks=len(tasks),

  ..                          batch_size=32, learning_rate=0.001)

  >> model.fit(train, nb_epoch=50)

deepchem/models/torch_models/gat.py

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@@ -235,7 +235,7 @@ class GATModel(TorchModel): 
  >> tasks, datasets, transformers = dc.molnet.load_tox21(

  ..     reload=False, featurizer=featurizer, transformers=[])

  >> train, valid, test = datasets

  >> model = dc.models.GATModel(mode='classification', n_tasks=len(tasks),

  >> model = GATModel(mode='classification', n_tasks=len(tasks),

  ..                  batch_size=32, learning_rate=0.001)

  >> model.fit(train, nb_epoch=50)

deepchem/models/torch_models/gcn.py

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@@ -219,7 +219,7 @@ class GCNModel(TorchModel): 
  >> tasks, datasets, transformers = dc.molnet.load_tox21(

  ..     reload=False, featurizer=featurizer, transformers=[])

  >> train, valid, test = datasets

  >> model = dc.models.GCNModel(mode='classification', n_tasks=len(tasks),

  >> model = GCNModel(mode='classification', n_tasks=len(tasks),

  ..                  batch_size=32, learning_rate=0.001)

  >> model.fit(train, nb_epoch=50)

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