7c9123131cb9e353ee8f6e1245f41d77f85af713,deepchem/models/tensorgraph/layers.py,AtomicConvolution,create_tensor,#AtomicConvolution#Any#Any#,3812

Before Change

    D = self.distance_tensor(X, Nbrs, self.boxsize, B, N, M, d)
    R = self.distance_matrix(D)
    sym = []
    rsf_zeros = tf.zeros((B, N, M))
    for i, param in enumerate(self.radial_params):

      if tfe.in_eager_mode():
        if not self._built:

After Change

    if not self.atom_types:
      cond = tf.to_float(tf.not_equal(Nbrs_Z, 0.0))
      cond = tf.reshape(cond, R.shape)
      layer = tf.reduce_sum(cond * rsf, 3)
    else:
      sym = []
      for j in range(len(self.atom_types)):
        cond = tf.to_float(tf.equal(Nbrs_Z, self.atom_types[j]))

Instances