| model: | |
| hidden_channels: 256 | |
| encoder: | |
| name: egnn | |
| num_layers: 6 | |
| hidden_dim: 256 | |
| edge_dim: 0 | |
| num_r_gaussian: 64 | |
| act_fn: relu | |
| norm: False | |
| cutoff: 10.0 | |
| knn: 48 # kNN Graph | |
| train: | |
| seed: 2021 | |
| batch_size: 4 | |
| num_workers: 4 | |
| max_epochs: 200 | |
| report_iter: 200 | |
| val_freq: 1 | |
| pos_noise_std: 0.1 | |
| max_grad_norm: 10. | |
| optimizer: | |
| type: adam | |
| lr: 1.e-4 | |
| weight_decay: 0 | |
| beta1: 0.99 | |
| beta2: 0.999 | |
| scheduler: | |
| type: plateau | |
| factor: 0.6 | |
| patience: 10 | |
| min_lr: 1.e-5 | |
| dataset: | |
| name: pdbbind | |
| heavy_only: True | |
| path: ${ONESCIENCE_DATASETS_DIR}/targetdiff/data/pdbbind_v2020/pocket_10_general | |
| split: ${ONESCIENCE_DATASETS_DIR}/targetdiff/data/pdbbind_v2020/pocket_10_general/split.pt | |