diff --git a/mlcolvar/cvs/committor/committor.py b/mlcolvar/cvs/committor/committor.py index 39b30307..4dc9434e 100644 --- a/mlcolvar/cvs/committor/committor.py +++ b/mlcolvar/cvs/committor/committor.py @@ -83,6 +83,9 @@ def __init__( # ======= BLOCKS ======= # initialize NN turning o = "nn" + # set default activation to tanh + if "activation" not in options[o]: + options[o]["activation"] = "tanh" self.nn = FeedForward(layers, **options[o]) # separately add sigmoid activation on last layer, this way it can be deactived @@ -127,7 +130,6 @@ def test_committor(): atomic_masses = initialize_committor_masses(atoms_map=[[1,1]], n_dims=2) model = Committor(layers=[2, 4, 2, 1], mass=atomic_masses, alpha=1e-1, delta_f=0) - # create dataset samples = 50 X = torch.randn((2*samples, 2))