AstraZeneca / chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
https://chemicalx.readthedocs.io
Apache License 2.0
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Make dataset loaders on-the-fly #58

Open cthoyt opened 2 years ago

cthoyt commented 2 years ago

I think it would be better to have the dataset download and processing happen client-side, then use pystow to store the results in a reliable place. This would also allow the TWOSIDES and DrugBank datasets, which require random negative sampling, to be used with multiple random seeds, e.g. to investigate the robustness of results. Further, it would allow for a more idiomatic dataset loader that's extensible to new datasets

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