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Geoffrey Yu
2024-03-21 16:53:39 +01:00
committed by Jennifer Wei
parent 04d637828f
commit bc24032693
1 changed files with 5 additions and 2 deletions
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openfold/utils/multi_chain_permutation.py
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@@ -424,8 +424,11 @@ def compute_permutation_alignment(out: Dict[str,torch.Tensor],
features: Dict[str,torch.Tensor],
ground_truth: List[Dict[str, torch.Tensor]]) -> Tuple[List[Tuple[int, int]], Dict[int, List[int]]]:
"""
A method that permutes chains in ground truth
before calculating the loss.
A method that permutes chains in ground truth before calculating the loss
because the mapping between the predicted and ground-truth will become arbitrary.
The model cannot be assumed to predict chains in the same order as the ground truth.
Thus, this function pick the optimal permutaion of predicted chains that best matches the ground truth,
by minimising the RMSD.
Args:
out: a dictionary of output tensors from model.forward()