| all_atoms: false |
| atom_max_neighbors: 8 |
| atom_radius: 5 |
| atom_type_prediction: false |
| batch_size: 12 |
| bond_type_prediction: false |
| c_alpha_max_neighbors: 24 |
| cache_path: ~/cache_RTMScoreFeature_Surface_PDBBIND_pocket_8A |
| config: null |
| cross_distance_embed_dim: 32 |
| cross_max_distance: 80 |
| cudnn_benchmark: true |
| data_dir: ~/PDBBind_pocket_8A/ |
| distance_embed_dim: 32 |
| dropout: 0.1 |
| dynamic_max_cross: true |
| ema_rate: 0.999 |
| embedding_scale: 1000 |
| embedding_type: sinusoidal |
| esm_embeddings_path: ~/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt |
| inference_earlystop_goal: max |
| inference_earlystop_metric: valinf_rmsds_lt2 |
| inference_steps: 20 |
| ligand_distance_prediction: false |
| limit_complexes: 0 |
| log_dir: ~/workdir |
| lr: 0.001 |
| matching: true |
| matching_maxiter: 20 |
| matching_popsize: 20 |
| max_lig_size: null |
| max_radius: 5.0 |
| mdn_dropout: 0.1 |
| mdn_early_stop_patience: 30 |
| model_type: surface_score_model |
| model_version: version3 |
| n_epochs: 2000 |
| n_gaussians: 20 |
| no_batch_norm: false |
| no_torsion: false |
| ns: 48 |
| num_conformers: 1 |
| num_conv_layers: 6 |
| num_dataloader_workers: 1 |
| num_inference_complexes: 500 |
| num_workers: 1 |
| nv: 10 |
| pin_memory: false |
| project: diffScreen_surface_V3_PDBBind_ema_model_pocket_8A |
| receptor_radius: 15.0 |
| remove_hs: true |
| residue_type_prediction: false |
| restart_dir: ~/workdir/project_diffScreen_surface_V3_PDBBind_ema_model_pocket_8A_RunTime_2023_10_06_05_55_48_ns_48_nv_10_layer_batch_size_12_62023-10-06_05-56-09 |
| restart_lr: null |
| rot_sigma_max: 1.55 |
| rot_sigma_min: 0.03 |
| rot_weight: 0.33 |
| run_name: project_diffScreen_surface_V3_PDBBind_ema_model_pocket_8A_RunTime_2023_10_11_01_31_58_ns_48_nv_10_layer_batch_size_12_62023-10-11_01-32-22 |
| scale_by_sigma: true |
| scheduler: plateau |
| scheduler_patience: 50 |
| sigma_embed_dim: 32 |
| split_test: ~/data/splits/timesplit_test |
| split_train: ~/data/splits/timesplit_no_lig_overlap_train |
| split_val: ~/data/splits/timesplit_no_lig_overlap_val |
| test_sigma_intervals: false |
| topN: 1 |
| tor_sigma_max: 3.14 |
| tor_sigma_min: 0.0314 |
| tor_weight: 0.33 |
| tr_sigma_max: 5.0 |
| tr_sigma_min: 0.1 |
| tr_weight: 0.33 |
| train_inference_freq: null |
| transformStyle: diffdock |
| use_ema: false |
| use_second_order_repr: false |
| val_inference_freq: 20 |
| w_decay: 0.0 |
| wandb: true |
| wandb_dir: ~ |
|
|
