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Dear @andrejlamov,
- Please read the paper first. It is here.
- There is also code-release with the paper here.
- After that read the contributing guidelines.
- If there is an existing open-source version of the model please take a look.
- ChemicalX is built on top of PyTorch 1.10. and torchdrug.
- A similar model is
DeepSynergywhich usesFeedForwardneural network to generate drug representations. Take a look at the layer definition here. - The library heavily builds on top on torchdrug and molecules in batches are PackedGraphs.
- There is already a model class under
./chemicalx/models/ - Context features, drug level features, and labels are all FloatTensors.
- Look at the examples and tests under
./examples/and./tests/. - Add auxiliary layers as you see fit - please document these, add tests, and add these layers to the main readme.md if needed.
- Add typing to the initialization and forward pass.
- Non-data-dependent hyper-ammeters should have default values.
- Please add tests under
./tests/and make sure that your model/layer is tested with real data. - Write an example under
./examples/. What is the AUC on the test set? Is it reasonable?
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