Repeat fake_atom_weight by multiplicity in diffusion loss - #251
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Changes made to run without errors on the Mac MPS device: torch.autocast, number of devices and workers to use on M1-5 chips, workaround for CUDA-specific code, handling of float64 incompatibilities for MPS.
Replace hardcoded torch.autocast("cuda") with device-agnostic
device_type=tensor.device.type in confidence_utils, inverse_fold,
and writer modules introduced in the upstream merge.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Python pickle does not preserve RDKit atom-level SetProp values. When PyTorch DataLoader spawns worker processes (default num_workers=1 on macOS), self.canonicals is pickled and all atom 'name' properties are lost, causing KeyError in process_atom_features. Fix: load all required molecules directly from the moldir zip inside each get_sample() / get_feat() call instead of using the pickled self.canonicals. The moldir zip handle is cached per-process by _get_zipfile(), so there is no repeated I/O overhead. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
…ders - Disable pin_memory on MPS (unsupported, causes UserWarning) - Enable persistent_workers when num_workers > 0 (avoids repeated worker init overhead and the PL suggestion warning) Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
fake_atom_weight is derived from feats["fake_atom_mask"], which is at the pre-multiplicity batch size, but it's multiplied against tensors (denoised_atom_coords, resolved_atom_mask, ...) that are repeated by `multiplicity`. The mismatch was silent whenever multiplicity == 1 because a singleton dimension broadcasts fine. Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
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fake_atom_weightis derived fromfeats["fake_atom_mask"], which is at the pre-multiplicity batch size, but it's multiplied against tensors (denoised_atom_coords,resolved_atom_mask, etc.) that are already repeated bymultiplicityearlier in the same function. The mismatch is silent whenevermultiplicity == 1since a singleton dimension broadcasts fine against any size, which is presumably why it went unnoticed. Fixed by repeat_interleave-ing it the same wayresolved_atom_maskandatom_typealready are just above.