parameter refinement (865c186d) · Commits · 钟慕尧 / deepchem

deepchem/trans/transformers.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -933,8 +933,8 @@ class ANITransformer(Transformer):

		def __init__(self,
		max_atoms=23,
		radial_cutoff=4.6,
		angular_cutoff=3.1,
		radial_cutoff=6.,
		angular_cutoff=4.5,
		radial_length=32,
		angular_length=8,
		atom_cases=[1, 6, 7, 8, 16],
		@@ -1041,7 +1041,7 @@ class ANITransformer(Transformer):
		d = tf.stack([d] * self.radial_length, axis=3)

		Rs = np.linspace(0., self.radial_cutoff, self.radial_length)
		ita = np.ones_like(Rs) * 1.25 / (Rs[1] - Rs[0])**2
		ita = np.ones_like(Rs) * 3 / (Rs[1] - Rs[0])**2
		Rs = tf.to_float(np.reshape(Rs, (1, 1, 1, -1)))
		ita = tf.to_float(np.reshape(ita, (1, 1, 1, -1)))

		@@ -1065,7 +1065,7 @@ class ANITransformer(Transformer):
		atom_numbers_embedded = tf.nn.embedding_lookup(embedding, atom_numbers)

		Rs = np.linspace(0., self.angular_cutoff, self.angular_length)
		ita = 1.25 / (Rs[1] - Rs[0])**2
		ita = 3 / (Rs[1] - Rs[0])**2
		thetas = np.linspace(0., np.pi, self.angular_length)
		zeta = float(self.angular_length**2)