| 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 |
|
|
