Add the CASTER model
benedekrozemberczki opened this issue · 1 comments
benedekrozemberczki commented
- 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.
- 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 hyperparameters 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?