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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
708 stars 87 forks source link

DeepDDS Softmax bug #78

Closed benedekrozemberczki closed 2 years ago

benedekrozemberczki commented 2 years ago

The softmax layer in Deep DDS Squashes makes the probabilities converge to one. Should be replaced with sigmoid.