DDI.ipynb: The code for DDI prediction task.
Ranger-Optimizer: Ranger optimizer sourece codes for PyTorch. /data: Contains event.db file, which includes 572 drugs with chemical substructure(smile form), targets, enzyme and pathways.

About CNN-Siam:

• Architecture: Siamese 1-Dimensional CNN

• Trick:

  • Residual-connection,
  • Ranger(RAdam+LookAhead),
  • Mixup,
  • Focal-loss,
  • Sum embeddings of a pair of drug

• Hyperparameters:

  • batch_size=256,
  • lr=1e-3,
  • weight_decay=1e-3,
  • epochs=30,
  • mixup_alpha=0.2,
  • focal_gamma=2.0,
  • Tmax=epochs