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| model: | |
| hidden_channels: 128 | |
| checkpoint: './checkpoints/checkpoint.pt' | |
| orig_data_path: ./data/bindingmoad/all_data/ | |
| pocket10_path: ./data/bindingmoad/pocket_10 | |
| 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: 200_000 | |
| warm_up: 5000 | |
| val_freq: 1000 | |
| 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/bindingmoad/pocket_10 | |
| split: ./data/bindingmoad/split.pt | |