Commit a905db1b authored by Nathan Frey's avatar Nathan Frey
Browse files

remove print statements and old code

parent bbdb7035
Loading
Loading
Loading
Loading
+2 −9
Original line number Diff line number Diff line
@@ -107,7 +107,7 @@ class AtomicConvModel(KerasModel):
    learning_rate: float
      Learning rate for the model.
    """
    # TODO: Turning off queue for now. Safe to re-activate?

    self.complex_num_atoms = complex_num_atoms
    self.frag1_num_atoms = frag1_num_atoms
    self.frag2_num_atoms = frag2_num_atoms
@@ -166,9 +166,9 @@ class AtomicConvModel(KerasModel):
      regularizer = None

    prev_layer = concat
    # dropout_switch = Input(shape=tuple())
    prev_size = concat.shape[0]
    next_activation = None

    # Add the dense layers

    for size, weight_stddev, bias_const, dropout, activation_fn in zip(
@@ -177,7 +177,6 @@ class AtomicConvModel(KerasModel):
      layer = prev_layer
      if next_activation is not None:
        layer = Activation(next_activation)(layer)
      # layer = Dense(100)(layer)
      layer = Dense(
          size,
          kernel_initializer=tf.keras.initializers.TruncatedNormal(
@@ -202,11 +201,6 @@ class AtomicConvModel(KerasModel):
        bias_initializer=tf.constant_initializer(
            value=bias_init_consts[-1]))(prev_layer))
    loss: Union[dc.models.losses.Loss, LossFn]
    # prev_layer = Dense(100)(prev_layer)
    # output = Dense(1)(prev_layer)
    # print("output")
    # print(output)
    # loss = dc.models.losses.L2Loss()

    model = tf.keras.Model(
        inputs=[
@@ -214,7 +208,6 @@ class AtomicConvModel(KerasModel):
            frag2_nbrs_z, frag2_z, complex_X, complex_nbrs, complex_nbrs_z,
            complex_z
        ],
        # outputs=score)
        outputs=output)
    super(AtomicConvModel, self).__init__(
        model, L2Loss(), batch_size=batch_size, **kwargs)
+0 −5
Original line number Diff line number Diff line
@@ -53,7 +53,6 @@ def test_atomic_conv():
  frag1_z = np.random.randint(10, size=(N_atoms))
  frag2_coords = np.random.rand(N_atoms, 3)
  frag2_nbr_list = {0: [], 1: [], 2: [], 3: [], 4: []}
  # frag2_z = np.random.rand(N_atoms, 3)
  frag2_z = np.random.randint(10, size=(N_atoms))
  system_coords = np.random.rand(2 * N_atoms, 3)
  system_nbr_list = {
@@ -77,10 +76,6 @@ def test_atomic_conv():
  labels = np.random.rand(batch_size)
  train = NumpyDataset(features, labels)
  atomic_convnet.fit(train, nb_epoch=150)
  print("labels")
  print(labels)
  print("atomic_convnet.predict(train)")
  print(atomic_convnet.predict(train))
  assert np.allclose(labels, atomic_convnet.predict(train), atol=0.01)