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CMCDS-PhysECD
Preprocessed data used by PhysECD, a parity-equivariant framework for conformer-resolved electronic circular dichroism prediction. Original data: https://doi.org/10.6084/m9.figshare.28805909. Code: https://github.com/Lloyd-Jahn/PhysECD
Original CMCDS data by Da Long et al. This is a third-party preprocessing release; please cite the original dataset and its paper: https://doi.org/10.1038/s41597-025-05929-2.
Files and splits
| File | Samples | MiB |
|---|---|---|
pyg/train.pt |
9,003 | 26.3 |
uma/train.pt |
9,003 | 35.2 |
pyg/val.pt |
500 | 1.4 |
uma/val.pt |
500 | 1.9 |
pyg/test.pt |
501 | 1.4 |
uma/test.pt |
501 | 1.9 |
pyg/ contains Python lists of PyTorch Geometric Data objects. uma/ contains
the serialized tensor caches accepted by the PhysECD UMA loaders. Their schemas
are different and they are not interchangeable.
Download
hf download Lloyd-Jahn/CMCDS-PhysECD --repo-type dataset --local-dir ./data/cmcds
(cd data/cmcds && sha256sum -c SHA256SUMS)
License
CC BY 4.0: https://creativecommons.org/licenses/by/4.0/
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