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remove explicit config kwargs for resgated
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chebifier/prediction_models/gnn_predictor.py

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@@ -9,7 +9,6 @@
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class ResGatedPredictor(NNPredictor):
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def __init__(self, model_name: str, ckpt_path: str, molecular_properties, **kwargs):
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super().__init__(
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model_name, ckpt_path, reader_cls=GraphPropertyReader, **kwargs
@@ -41,16 +40,6 @@ def init_model(self, ckpt_path: str, **kwargs) -> ResGatedGraphConvNetGraphPred:
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strict=False,
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metrics=dict(train=dict(), test=dict(), validation=dict()),
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pretrained_checkpoint=None,
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config={
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"in_length": 256,
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"hidden_length": 512,
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"dropout_rate": 0.1,
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"n_conv_layers": 3,
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"n_linear_layers": 3,
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"n_atom_properties": 158,
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"n_bond_properties": 7,
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"n_molecule_properties": 200,
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},
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)
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model.eval()
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return model

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