| { |
| "best_metric": 0.5283252319929297, |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=14-learning_rate=9.3e-05-warmup_ratio=0.020-min_lr=0.000-factor=0.820/checkpoint-5000", |
| "epoch": 0.49319392385085814, |
| "eval_steps": 2500, |
| "global_step": 5000, |
| "is_hyper_param_search": true, |
| "is_local_process_zero": true, |
| "is_world_process_zero": true, |
| "log_history": [ |
| { |
| "epoch": 0.049319392385085814, |
| "grad_norm": 0.48661237955093384, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.779, |
| "step": 500 |
| }, |
| { |
| "epoch": 0.09863878477017163, |
| "grad_norm": 0.39403536915779114, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.1127, |
| "step": 1000 |
| }, |
| { |
| "epoch": 0.14795817715525744, |
| "grad_norm": 0.2585413455963135, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.0384, |
| "step": 1500 |
| }, |
| { |
| "epoch": 0.19727756954034326, |
| "grad_norm": 0.16098527610301971, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.0202, |
| "step": 2000 |
| }, |
| { |
| "epoch": 0.24659696192542907, |
| "grad_norm": 0.18581444025039673, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.0131, |
| "step": 2500 |
| }, |
| { |
| "epoch": 0.2959163543105149, |
| "grad_norm": 0.15388301014900208, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.0103, |
| "step": 3000 |
| }, |
| { |
| "epoch": 0.3452357466956007, |
| "grad_norm": 0.12196695804595947, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.008, |
| "step": 3500 |
| }, |
| { |
| "epoch": 0.3945551390806865, |
| "grad_norm": 0.1125384047627449, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.007, |
| "step": 4000 |
| }, |
| { |
| "epoch": 0.4438745314657723, |
| "grad_norm": 0.0949811339378357, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.0061, |
| "step": 4500 |
| }, |
| { |
| "epoch": 0.49319392385085814, |
| "grad_norm": 0.10654747486114502, |
| "learning_rate": 9.310557245969489e-05, |
| "loss": 0.0077, |
| "step": 5000 |
| }, |
| { |
| "epoch": 0.49319392385085814, |
| "eval_all_ligands_equal": 0.5283252319929297, |
| "eval_e3_equal": 0.7980556783031374, |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, |
| "eval_e3_graph_edit_distance_norm": 1.0, |
| "eval_e3_has_attachment_point(s)": 0.9859478568272205, |
| "eval_e3_heavy_atoms_difference": 0.406805125939019, |
| "eval_e3_heavy_atoms_difference_norm": 0.005597622386624609, |
| "eval_e3_tanimoto_similarity": 0.0, |
| "eval_e3_valid": 0.9859478568272205, |
| "eval_has_all_attachment_points": 0.9854175872735307, |
| "eval_has_three_substructures": 0.9999116217410517, |
| "eval_heavy_atoms_difference": 6.22129916040654, |
| "eval_heavy_atoms_difference_norm": 0.08109023831424296, |
| "eval_linker_equal": 0.7614670790985417, |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, |
| "eval_linker_graph_edit_distance_norm": 1.0, |
| "eval_linker_has_attachment_point(s)": 0.9979673000441891, |
| "eval_linker_heavy_atoms_difference": 0.5230225364560318, |
| "eval_linker_heavy_atoms_difference_norm": 0.010872714312469204, |
| "eval_linker_tanimoto_similarity": 0.0, |
| "eval_linker_valid": 0.9979673000441891, |
| "eval_loss": 0.31749358773231506, |
| "eval_num_fragments": 2.9999116217410515, |
| "eval_poi_equal": 0.7634997790543526, |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, |
| "eval_poi_graph_edit_distance_norm": 1.0, |
| "eval_poi_has_attachment_point(s)": 0.9428192664604508, |
| "eval_poi_heavy_atoms_difference": 1.8058329650905878, |
| "eval_poi_heavy_atoms_difference_norm": 0.053890193017910475, |
| "eval_poi_tanimoto_similarity": 0.0, |
| "eval_poi_valid": 0.9428192664604508, |
| "eval_reassembly": 0.5364560318161732, |
| "eval_reassembly_nostereo": 0.5593460008837826, |
| "eval_runtime": 1483.8936, |
| "eval_samples_per_second": 7.625, |
| "eval_steps_per_second": 0.119, |
| "eval_tanimoto_similarity": 0.0, |
| "eval_valid": 0.9269995581087053, |
| "step": 5000 |
| } |
| ], |
| "logging_steps": 500, |
| "max_steps": 10000, |
| "num_input_tokens_seen": 0, |
| "num_train_epochs": 1, |
| "save_steps": 5000, |
| "stateful_callbacks": { |
| "TrainerControl": { |
| "args": { |
| "should_epoch_stop": false, |
| "should_evaluate": false, |
| "should_log": false, |
| "should_save": true, |
| "should_training_stop": false |
| }, |
| "attributes": {} |
| } |
| }, |
| "total_flos": 4.33139477262336e+16, |
| "train_batch_size": 128, |
| "trial_name": "trial-number=14-learning_rate=9.3e-05-warmup_ratio=0.020-min_lr=0.000-factor=0.820", |
| "trial_params": { |
| "factor": 0.8200000000000001, |
| "learning_rate": 9.310557245969489e-05, |
| "min_lr": 5.071673943399645e-10, |
| "warmup_ratio": 0.02 |
| } |
| } |
|
|