configs/preset/drug_ban.yaml

# @package _global_
defaults:
  - override /data/protein_featurizer: label

model:
  predictor:
    _target_: deepscreen.models.predictors.drug_ban.DrugBAN

    drug_in_feats: 75
    drug_embedding: 128
    drug_hidden_feats: [128, 128, 128]
    drug_padding: True
    protein_emb_dim: 128
    num_filters: [128, 128, 128]
    kernel_size: [3, 6, 9]
    protein_padding: True
    mlp_in_dim: 256
    mlp_hidden_dim: 512
    mlp_out_dim: 128
    ban_heads: 2

data:
  drug_featurizer:
    _target_: deepscreen.models.predictors.drug_ban.drug_featurizer
    _partial_: true
    max_drug_nodes: 330

  batch_size: 512