| { | |
| "best_metric": 0.01104728236853734, | |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=8/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": 1.1029289960861206, | |
| "learning_rate": 1.0150642174439675e-05, | |
| "loss": 2.1079, | |
| "step": 500 | |
| }, | |
| { | |
| "epoch": 0.09863878477017163, | |
| "grad_norm": 1.069559931755066, | |
| "learning_rate": 2.2939541438839045e-06, | |
| "loss": 0.612, | |
| "step": 1000 | |
| }, | |
| { | |
| "epoch": 0.14795817715525744, | |
| "grad_norm": 1.0086921453475952, | |
| "learning_rate": 1.2735337205476001e-05, | |
| "loss": 0.5012, | |
| "step": 1500 | |
| }, | |
| { | |
| "epoch": 0.19727756954034326, | |
| "grad_norm": 0.7310407161712646, | |
| "learning_rate": 5.909777868036016e-06, | |
| "loss": 0.3491, | |
| "step": 2000 | |
| }, | |
| { | |
| "epoch": 0.24659696192542907, | |
| "grad_norm": 0.7290641069412231, | |
| "learning_rate": 1.2011018124209218e-07, | |
| "loss": 0.275, | |
| "step": 2500 | |
| }, | |
| { | |
| "epoch": 0.2959163543105149, | |
| "grad_norm": 0.6321003437042236, | |
| "learning_rate": 9.785390029657761e-06, | |
| "loss": 0.2385, | |
| "step": 3000 | |
| }, | |
| { | |
| "epoch": 0.3452357466956007, | |
| "grad_norm": 0.42309775948524475, | |
| "learning_rate": 1.9841350601091295e-06, | |
| "loss": 0.1832, | |
| "step": 3500 | |
| }, | |
| { | |
| "epoch": 0.3945551390806865, | |
| "grad_norm": 0.5520086288452148, | |
| "learning_rate": 1.2554068257970625e-05, | |
| "loss": 0.1685, | |
| "step": 4000 | |
| }, | |
| { | |
| "epoch": 0.4438745314657723, | |
| "grad_norm": 0.4456807076931, | |
| "learning_rate": 5.492313896403925e-06, | |
| "loss": 0.1392, | |
| "step": 4500 | |
| }, | |
| { | |
| "epoch": 0.49319392385085814, | |
| "grad_norm": 0.4616454541683197, | |
| "learning_rate": 5.347201046140292e-08, | |
| "loss": 0.1218, | |
| "step": 5000 | |
| }, | |
| { | |
| "epoch": 0.49319392385085814, | |
| "eval_all_ligands_equal": 0.01104728236853734, | |
| "eval_e3_equal": 0.4543526292532037, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.9961997348652232, | |
| "eval_e3_heavy_atoms_difference": -0.7910737958462218, | |
| "eval_e3_heavy_atoms_difference_norm": -0.04760925516085696, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9961997348652232, | |
| "eval_has_all_attachment_points": 0.971895713654441, | |
| "eval_has_three_substructures": 0.9972602739726028, | |
| "eval_heavy_atoms_difference": 13.540079540433053, | |
| "eval_heavy_atoms_difference_norm": 0.17612445546772115, | |
| "eval_linker_equal": 0.03296509058771542, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.9920459566946531, | |
| "eval_linker_heavy_atoms_difference": 2.8389748121961995, | |
| "eval_linker_heavy_atoms_difference_norm": 0.09419788075518785, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9920459566946531, | |
| "eval_loss": 0.3278193175792694, | |
| "eval_num_fragments": 2.998851082633672, | |
| "eval_poi_equal": 0.44604507291206363, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.8559434379142731, | |
| "eval_poi_heavy_atoms_difference": 4.626159964648696, | |
| "eval_poi_heavy_atoms_difference_norm": 0.13707884773495643, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.8559434379142731, | |
| "eval_reassembly": 0.011224038886433937, | |
| "eval_reassembly_nostereo": 0.014582412726469289, | |
| "eval_runtime": 1604.1755, | |
| "eval_samples_per_second": 7.053, | |
| "eval_steps_per_second": 0.11, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.8517012814847548, | |
| "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=0-learning_rate=1.3e-05-warmup_ratio=0.100-num_cycles=8", | |
| "trial_params": { | |
| "learning_rate": 1.329291894316217e-05, | |
| "num_cycles": 8, | |
| "warmup_ratio": 0.09999999999999999 | |
| } | |
| } | |