data:
  anvil_dir: file:///home/ec2-user/permeability_models/multitask/all_endpoints_model
  cat_entry: null
  dropna: false
  input_col: OPENADMET_CANONICAL_SMILES
  resource: ../../ChEMBL35_Caco2_permeability_multitask_atob_btoa_logD_mppb_final.parquet
  target_cols:
  - logD
  - caco2_atob_LogPapp
  - caco2_btoa_LogPapp
  - mppb_LogUnbound
  - hppb_LogUnbound
  test_resource: null
  train_resource: null
  type: intake
  val_resource: null
metadata:
  authors: Maria A. Castellanos
  biotargets:
  - Caco-2
  build_number: 0
  description: basic regression using a ChemProp multitask task model
  driver: pytorch
  email: maria.castellanos@omsf.io
  name: chemprop_pchembl
  tag: chemprop
  tags:
  - openadmet
  - example
  - chemprop
  version: v1
procedure:
  ensemble: null
  feat:
    params:
      batch_size: 128
      n_jobs: 4
      normalize_targets: true
    type: ChemPropFeaturizer
  model:
    freeze_weights: null
    param_path: null
    params:
      batch_norm: false
      dropout: 0.25
      ffn_hidden_dim: 512
      ffn_hidden_num_layers: 3
      ffn_lr: 1e-3
      ffn_weight_decay: 1e-4
      from_chemeleon: true
      mpnn_lr: 1e-4
      mpnn_weight_decay: 0
      n_tasks: 5
      reduce_lr_factor: 0.5
      reduce_lr_patience: 5
      scheduler: plateau
    serial_path: null
    type: ChemPropModel
  split:
    params:
      random_state: 42
      test_size: 0.0
      train_size: 1.0
      val_size: 0.0
    type: ShuffleSplitter
  train:
    params:
      accelerator: gpu
      early_stopping: true
      early_stopping_min_delta: 0.001
      early_stopping_mode: min
      early_stopping_patience: 20
      gradient_clip_val: 0.5
      max_epochs: 50
      monitor_metric: val_loss
      use_wandb: false
      wandb_project: chemeleon_permeability
    type: LightningTrainer
  transform: null
report:
  eval:
  - params: {}
    type: RegressionMetrics
  - params:
      axes_labels:
      - True LogPapp
      - Predicted LogPapp
      n_repeats: 1
      n_splits: 1
      pXC50: true
      random_state: 42
      title: Multitask True vs Predicted LogPapp on test set
    type: PytorchLightningRepeatedKFoldCrossValidation