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Register TDA target parameters as loss module buffers #142

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Jun 11, 2024
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10 changes: 7 additions & 3 deletions mlcolvar/core/loss/tda_loss.py
Original file line number Diff line number Diff line change
Expand Up @@ -55,8 +55,12 @@ def __init__(
"""
super().__init__()
self.n_states = n_states
self.target_centers = target_centers
self.target_sigmas = target_sigmas
if not isinstance(target_centers, torch.Tensor):
target_centers = torch.Tensor(target_centers)
if not isinstance(target_sigmas, torch.Tensor):
target_sigmas = torch.Tensor(target_sigmas)
self.register_buffer("target_centers", target_centers)
self.register_buffer("target_sigmas", target_sigmas)
self.alpha = alpha
self.beta = beta

Expand Down Expand Up @@ -115,7 +119,7 @@ def tda_loss(
Parameters
----------
H : torch.Tensor
Shape ``(n_batches, n_features)``. Output of the NN.
Shape ``(n_batches, n_cvs)``. Output of the NN.
labels : torch.Tensor
Shape ``(n_batches,)``. Labels of the dataset.
n_states : int
Expand Down
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