DDI.ipynb: The code for the DDI task.
data.zip: Contains event.db file, which includes 572 drugs with chemical substructure(smile form), targets, enzyme and pathways.
Ranger-Optimizer: Ranger optimizer sourece codes for PyTorch.
About CNN-Siam:
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Architecture: Siamese 1-Dimensional CNN
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Trick:
- Residual-connection,
- Ranger(RAdam+LookAhead),
- Mixup,
- Focal-loss,
- Sum embeddings of a pair of drug
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Hyperparameters:
- batch_size=256,
- lr=1e-3,
- weight_decay=1e-3,
- epochs=30,
- mixup_alpha=0.2,
- focal_gamma=2.0,
- Tmax=epochs