Commit d4dcc936 authored by leswing's avatar leswing
Browse files

Fixes for ACNN

parent f52d003e

contrib/atomicconv/acnn/core/tensor_graph_hyper_param_search.py

+3 −0
Original line number Diff line number Diff line
@@ -83,6 +83,9 @@ def params(): 
  for values in itertools.product(radial1, radial2, radial3, layer_sizes,

                                  learning_rates, epochs):

    d = {

        "frag1_num_atoms": 140,

        "frag2_num_atoms": 821,

        "complex_num_atoms": 908,

        "radial": [values[0], values[1], values[2]],

        "layer_sizes": values[3],

        "learning_rate": values[4],

deepchem/models/tensorgraph/layers.py

+1 −1
Original line number Diff line number Diff line
@@ -483,7 +483,7 @@ class L2Loss(Layer): 
    inputs = self._get_input_tensors(in_layers, True)

    guess, label = inputs[0], inputs[1]

    out_tensor = tf.reduce_mean(

        tf.square(guess - label), axis=list(range(1, len(label.shape))))

        tf.square(guess - label))

    if set_tensors:

      self.out_tensor = out_tensor

    return out_tensor

deepchem/models/tensorgraph/models/atomic_conv.py

+1 −1
Original line number Diff line number Diff line
@@ -64,7 +64,7 @@ class AtomicConvScore(Layer): 
    self.layer_sizes = layer_sizes

    super(AtomicConvScore, self).__init__(**kwargs)



  def _create_tensor(self):

  def create_tensor(self, **kwargs):

    frag1_layer = self.in_layers[0].out_tensor

    frag2_layer = self.in_layers[1].out_tensor

    complex_layer = self.in_layers[2].out_tensor

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