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Fix CUDA memory leak in decode_structure #295

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Fix CUDA memory leak in decode_structure #295

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7 changes: 7 additions & 0 deletions esm/utils/decoding.py
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Original file line number Diff line number Diff line change
Expand Up @@ -161,8 +161,15 @@ def decode_structure(
plddt = plddt[0, 1:-1].detach().cpu()

ptm = decoder_output.get("ptm", None)
if ptm is not None:
ptm = ptm.detach().cpu() # fix memory leak

pae = decoder_output.get("predicted_aligned_error", None)
if pae is not None:
pae = pae.detach().cpu() # fix memory leak
# free decoder output
del decoder_output
torch.cuda.empty_cache()

chain = ProteinChain.from_backbone_atom_coordinates(bb_coords, sequence=sequence)
chain = chain.infer_oxygen()
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