def message_block(original_atom_state, original_bond_state, connectivity, i):
atom_state = original_atom_state
bond_state = original_bond_state
source_atom = nfp.Gather()(
[atom_state, nfp.Slice(np.s_[:, :, 1])(connectivity)])
target_atom = nfp.Gather()(
[atom_state, nfp.Slice(np.s_[:, :, 0])(connectivity)])
# Edge update network
new_bond_state = layers.Concatenate(name='concat_{}'.format(i))(
[source_atom, target_atom, bond_state])
new_bond_state = layers.Dense(2 * embed_dimension,
activation='relu')(new_bond_state)
new_bond_state = layers.Dense(embed_dimension)(new_bond_state)
bond_state = layers.Add()([original_bond_state, new_bond_state])
# message function
source_atom = layers.Dense(embed_dimension)(source_atom)
messages = layers.Multiply()([source_atom, bond_state])
messages = nfp.Reduce(reduction='sum')(
[messages,
nfp.Slice(np.s_[:, :, 0])(connectivity), atom_state])
# state transition function
messages = layers.Dense(embed_dimension, activation='relu')(messages)
messages = layers.Dense(embed_dimension)(messages)
atom_state = layers.Add()([original_atom_state, messages])
return atom_state, bond_state
def message_block(original_atom_state,
original_bond_state,
connectivity):
""" Performs the graph-aware updates """
atom_state = layers.LayerNormalization()(original_atom_state)
bond_state = layers.LayerNormalization()(original_bond_state)
source_atom = nfp.Gather()([atom_state, nfp.Slice(np.s_[:, :, 1])(connectivity)])
target_atom = nfp.Gather()([atom_state, nfp.Slice(np.s_[:, :, 0])(connectivity)])
# Edge update network
new_bond_state = layers.Concatenate()(
[source_atom, target_atom, bond_state])
new_bond_state = layers.Dense(
2*atom_features, activation='relu')(new_bond_state)
new_bond_state = layers.Dense(atom_features)(new_bond_state)
bond_state = layers.Add()([original_bond_state, new_bond_state])
# message function
source_atom = layers.Dense(atom_features)(source_atom)
messages = layers.Multiply()([source_atom, bond_state])
messages = nfp.Reduce(reduction='sum')(
[messages, nfp.Slice(np.s_[:, :, 0])(connectivity), atom_state])
# state transition function
messages = layers.Dense(atom_features, activation='relu')(messages)
messages = layers.Dense(atom_features)(messages)
atom_state = layers.Add()([original_atom_state, messages])
return atom_state, bond_state,
def build(self, input_shape):
""" inputs = [atom_state, bond_state, connectivity]
shape(bond_state) = [batch, num_bonds, bond_features]
"""
super().build(input_shape)
self.gather = nfp.Gather()
self.slice1 = nfp.Slice(np.s_[:, :, 1])
self.slice0 = nfp.Slice(np.s_[:, :, 0])
self.concat = nfp.ConcatDense()
def test_gather():
in1 = layers.Input(shape=[None], dtype='float', name='data')
in2 = layers.Input(shape=[None], dtype=tf.int64, name='indices')
gather = nfp.Gather()([in1, in2])
model = tf.keras.Model([in1, in2], [gather])
data = np.random.rand(2, 10).astype(np.float32)
indices = np.array([[2, 6, 3], [5, 1, 0]])
out = model([data, indices])
assert_allclose(out, np.vstack([data[0, indices[0]], data[1, indices[1]]]))
def build(self, input_shape):
super().build(input_shape)
num_features = input_shape[1][-1]
self.gather = nfp.Gather()
self.slice0 = nfp.Slice(np.s_[:, :, 0])
self.slice1 = nfp.Slice(np.s_[:, :, 1])
self.concat = nfp.ConcatDense()
self.reduce = nfp.Reduce(reduction='sum')
self.dense1 = layers.Dense(2 * num_features, activation='relu')
self.dense2 = layers.Dense(num_features)
