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Bump cuik-molmaker to v0.2#7

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sveccham/bump_cuik_version
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Bump cuik-molmaker to v0.2#7
sveccham wants to merge 4 commits intomainfrom
sveccham/bump_cuik_version

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Bump cuik-molmaker to v0.2

  • Bump cuik-molmaker from 0.1.1 to 0.2 and switch installation from pip (NVIDIA PyPI) to conda (conda-forge)
  • Update all call sites to use the new cuik-molmaker 0.2 API: *_to_tensor() functions renamed to *_to_array(), which now return NumPy arrays instead of Torch tensors
  • Add torch.from_numpy().float() conversions where cuik-molmaker outputs feed into the PyTorch model, ensuring float32 dtype consistency
  • Update rdkit dependency from 2025.03.2 to 2025.09.1 to match cuik-molmaker 0.2 requirements

@sveccham sveccham self-assigned this Mar 21, 2026
@sveccham sveccham requested a review from evasnow1992 March 21, 2026 01:09
if args.use_cuikmolmaker_featurization:
# Form feature tensors for cuik-molmaker
# Form feature arrays for cuik-molmaker
self.cmm_feature_tensors = {}
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Should we update all mentions of variable name cmm_feature_tensors to something like cmm_feature_numpy (or maybe cmm_feature to be generic) as they are now holding numpy arrays instead of tensors. The name could be misleading.

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