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

Before Change

      else:
        for j in range(len(self.atom_types)):
          cond = tf.equal(Nbrs_Z, self.atom_types[j])
          sym.append(tf.reduce_sum(tf.where(cond, rsf, rsf_zeros), 2))

    layer = tf.stack(sym)
    layer = tf.transpose(layer, [1, 2, 0])  // (l, B, N) -> (B, N, l)

After Change

    // Compute the distances and radial symmetry functions.
    D = self.distance_tensor(X, Nbrs, self.boxsize, B, N, M, d)
    R = self.distance_matrix(D)
    R = tf.reshape(R, [1] + R.shape.as_list())
    rsf = self.radial_symmetry_function(R, rc, rs, re)

    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