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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Simplify existing models #69

Closed cthoyt closed 2 years ago

cthoyt commented 2 years ago

This pull request simplifies the three models by doing the following:

  1. Switch to using the module interface instead of the functional interface for elements like ReLU, sigmoid, and dropout
  2. Use nn.Sequential() to reduce stacked calls to modules/functions. This has the added benefit of removing confusing nomenclature
  3. Group related functionality into helper functions (e.g., when the same thing is called on the left molecule and right molecule)
  4. Improve documentation
benedekrozemberczki commented 2 years ago

Looks good! Definitely cleaner!