configs/default.yaml

# BioInteract Default Configuration

model:
  drug_encoder:
    gnn_type: GINE
    num_layers: 3
    hidden_dim: 256
    dropout: 0.2
    edge_dim: 16
    num_atom_features: 52
    jk: last

  target_encoder:
    esm2_dim: 640             # esm2_t30_150M_UR50D → 640-dim
    projection_dim: 256
    domain_embed_dim: 32
    num_domain_types: 50
    use_domain_features: true

  interaction:
    num_heads: 8
    attn_dim: 256
    dropout: 0.1
    pooling: gated

  predictor:
    hidden_dims: [256, 128]
    dropout: 0.3
    task: classification

training:
  batch_size: 64
  lr: 1.0e-4
  weight_decay: 1.0e-5
  epochs: 100
  patience: 15
  seed: 42