Loading deepchem/models/tests/test_mpnn.py +1 −1 Original line number Diff line number Diff line Loading @@ -75,7 +75,7 @@ def test_mpnn_reload(): batch_size=10, learning_rate=0.001) 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 Loading deepchem/models/torch_models/attentivefp.py +0 −3 Original line number Diff line number Diff line Loading @@ -283,9 +283,6 @@ class AttentiveFPModel(TorchModel): ---------- batch: tuple The tuple is ``(inputs, labels, weights)``. self_loop: bool Whether to add self loops for the nodes, i.e. edges from nodes to themselves. Default to False. Returns ------- Loading deepchem/models/torch_models/gcn.py +0 −3 Original line number Diff line number Diff line Loading @@ -328,9 +328,6 @@ class GCNModel(TorchModel): ---------- batch: tuple The tuple is ``(inputs, labels, weights)``. self_loop: bool Whether to add self loops for the nodes, i.e. edges from nodes to themselves. Default to False. Returns ------- Loading deepchem/models/torch_models/mpnn.py +0 −3 Original line number Diff line number Diff line Loading @@ -283,9 +283,6 @@ class MPNNModel(TorchModel): ---------- batch: tuple The tuple is ``(inputs, labels, weights)``. self_loop: bool Whether to add self loops for the nodes, i.e. edges from nodes to themselves. Default to False. Returns ------- Loading docs/source/api_reference/models.rst +1 −4 Original line number Diff line number Diff line Loading @@ -132,9 +132,6 @@ read off what's needed to train the model from the table below. | :code:`AttentiveFPModel` | Classifier/| :code:`GraphData` | | :code:`MolGraphConvFeaturizer` | :code:`fit` | | | Regressor | | | | | +----------------------------------------+------------+----------------------+------------------------+----------------------------------------------------------------+----------------------+ | :code:`MPNNModel` | Classifier/| :code:`GraphData` | | :code:`MolGraphConvFeaturizer` | :code:`fit` | | | Regressor | | | | | +----------------------------------------+------------+----------------------+------------------------+----------------------------------------------------------------+----------------------+ Model ----- Loading Loading @@ -466,5 +463,5 @@ AttentiveFPModel MPNNModel --------- .. autoclass:: deepchem.models.MPNNModel .. autoclass:: deepchem.models.torch_models.MPNNModel :members: Loading
deepchem/models/tests/test_mpnn.py +1 −1 Original line number Diff line number Diff line Loading @@ -75,7 +75,7 @@ def test_mpnn_reload(): batch_size=10, learning_rate=0.001) 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 Loading
deepchem/models/torch_models/attentivefp.py +0 −3 Original line number Diff line number Diff line Loading @@ -283,9 +283,6 @@ class AttentiveFPModel(TorchModel): ---------- batch: tuple The tuple is ``(inputs, labels, weights)``. self_loop: bool Whether to add self loops for the nodes, i.e. edges from nodes to themselves. Default to False. Returns ------- Loading
deepchem/models/torch_models/gcn.py +0 −3 Original line number Diff line number Diff line Loading @@ -328,9 +328,6 @@ class GCNModel(TorchModel): ---------- batch: tuple The tuple is ``(inputs, labels, weights)``. self_loop: bool Whether to add self loops for the nodes, i.e. edges from nodes to themselves. Default to False. Returns ------- Loading
deepchem/models/torch_models/mpnn.py +0 −3 Original line number Diff line number Diff line Loading @@ -283,9 +283,6 @@ class MPNNModel(TorchModel): ---------- batch: tuple The tuple is ``(inputs, labels, weights)``. self_loop: bool Whether to add self loops for the nodes, i.e. edges from nodes to themselves. Default to False. Returns ------- Loading
docs/source/api_reference/models.rst +1 −4 Original line number Diff line number Diff line Loading @@ -132,9 +132,6 @@ read off what's needed to train the model from the table below. | :code:`AttentiveFPModel` | Classifier/| :code:`GraphData` | | :code:`MolGraphConvFeaturizer` | :code:`fit` | | | Regressor | | | | | +----------------------------------------+------------+----------------------+------------------------+----------------------------------------------------------------+----------------------+ | :code:`MPNNModel` | Classifier/| :code:`GraphData` | | :code:`MolGraphConvFeaturizer` | :code:`fit` | | | Regressor | | | | | +----------------------------------------+------------+----------------------+------------------------+----------------------------------------------------------------+----------------------+ Model ----- Loading Loading @@ -466,5 +463,5 @@ AttentiveFPModel MPNNModel --------- .. autoclass:: deepchem.models.MPNNModel .. autoclass:: deepchem.models.torch_models.MPNNModel :members:
