configs/train_model.yml

model:
  hidden_channels: 128
  checkpoint: './checkpoints/checkpoint.pt'
  orig_data_path: ./data/crossdocked_v1.1_rmsd1.0
  pocket10_path: ./data/crossdocked_v1.1_rmsd1.0_pocket10

  encoder:
    name: GET
    hidden_channels: 128
    edge_channels: 64
    key_channels: 128
    num_heads: 4
    num_interactions: 6
    cutoff: 10.0
    knn: 8 # kNN Graph
    num_filters: 128
    d_model: 128
    esm: 'esm2_t33_650M_UR50D'

train:
  multi_gpu: False
  seed: 2024
  batch_size: 2
  num_workers: 4
  max_iters: 300_000
  warm_up: 5000
  val_freq: 10000
  max_grad_norm: 400
  optimizer:
    type: adam
    lr: 1.e-4
    weight_decay: 0
    beta1: 0.99
    beta2: 0.999
  scheduler:
    type: plateau
    factor: 0.6
    patience: 5
    min_lr: 1.e-5

dataset:
  name: pl
  path: ./data/crossdocked_v1.1_rmsd1.0_pocket10
  split: ./data/crossdocked_v1.1_rmsd1.0_pocket10/split.pt