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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
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Performance bug of deepsynergy, deepdds and matchmaker on DrugBankDDI #109

Open wjxts opened 10 months ago

wjxts commented 10 months ago

It seems deepsynergy, deepdds and matchmaker use the groundtruth (which is called context in the dataset) as model input. So the models performance are extremely high.

sebastiandro commented 2 months ago

Hi @wjxts, could you elaborate on this? The contexts are one-hot encoded vectors representing the contexts where drugs would interact. How would the contexts be equivalent to ground truths?

Thanks //Sebastian