nfp accuracy ok
@@ -70,8 +70,9 @@ class NFPReadout(chainer.Chain):
# --- Readout part ---
i = self.output_weight(h)
+ functions.transpose(i, (0, 2, 1))
i = functions.softmax(i)
- i = functions.sum(i, axis=1) # sum along atom's axis
+ i = functions.sum(i, axis=2) # sum along atom's axis
return i
@@ -92,7 +93,7 @@ class NFP(chainer.Chain):
def __init__(self, hidden_dim, out_dim, n_layers, max_degree=6,
n_atom_types=MAX_ATOMIC_NUM, concat_hidden=False):
super(NFP, self).__init__()
- print('nfp v3')
+ print('nfp v33')
num_degree_type = max_degree + 1
with self.init_scope():
self.embed = chainerchem.links.EmbedAtomID(
