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AstraZeneca / chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
https://chemicalx.readthedocs.io
Apache License 2.0
700 stars 89 forks source link

Incorporate various dataset splits #102

Open jasperhyp opened 2 years ago

jasperhyp commented 2 years ago

I also have one suggestion for future updates of this library perhaps. The current dataloaders, if I'm not mistaken, are not considering the different dataset split strategies. Recent works have highlighted the importance of evaluations on different dataset splits, e.g. split pairs, split drugs, split cell lines (for synergy), etc. It would be great to see this library also having such features.

cthoyt commented 2 years ago

Would be happy to review a PR if you want to submit one