| { | |
| "best_metric": 0.49403446752098984, | |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine_restarts-opt25/trial-number=16-learning_rate=2.7e-05-warmup_ratio=0.020-num_cycles=4/checkpoint-10000", | |
| "epoch": 0.9863878477017163, | |
| "eval_steps": 2500, | |
| "global_step": 10000, | |
| "is_hyper_param_search": true, | |
| "is_local_process_zero": true, | |
| "is_world_process_zero": true, | |
| "log_history": [ | |
| { | |
| "epoch": 0.049319392385085814, | |
| "grad_norm": 0.9225704073905945, | |
| "learning_rate": 2.4950994668529118e-05, | |
| "loss": 1.6862, | |
| "step": 500 | |
| }, | |
| { | |
| "epoch": 0.09863878477017163, | |
| "grad_norm": 0.6497099995613098, | |
| "learning_rate": 1.8846772251455575e-05, | |
| "loss": 0.3201, | |
| "step": 1000 | |
| }, | |
| { | |
| "epoch": 0.14795817715525744, | |
| "grad_norm": 0.5509499907493591, | |
| "learning_rate": 1.058829211586969e-05, | |
| "loss": 0.1784, | |
| "step": 1500 | |
| }, | |
| { | |
| "epoch": 0.19727756954034326, | |
| "grad_norm": 0.3397536873817444, | |
| "learning_rate": 3.391897681746473e-06, | |
| "loss": 0.135, | |
| "step": 2000 | |
| }, | |
| { | |
| "epoch": 0.24659696192542907, | |
| "grad_norm": 0.4305669665336609, | |
| "learning_rate": 6.029301880940131e-08, | |
| "loss": 0.1211, | |
| "step": 2500 | |
| }, | |
| { | |
| "epoch": 0.2959163543105149, | |
| "grad_norm": 0.35494357347488403, | |
| "learning_rate": 2.4739733516006596e-05, | |
| "loss": 0.1049, | |
| "step": 3000 | |
| }, | |
| { | |
| "epoch": 0.3452357466956007, | |
| "grad_norm": 0.2973407208919525, | |
| "learning_rate": 1.8459695994350122e-05, | |
| "loss": 0.0658, | |
| "step": 3500 | |
| }, | |
| { | |
| "epoch": 0.3945551390806865, | |
| "grad_norm": 0.3330534100532532, | |
| "learning_rate": 1.0176151273905278e-05, | |
| "loss": 0.0475, | |
| "step": 4000 | |
| }, | |
| { | |
| "epoch": 0.4438745314657723, | |
| "grad_norm": 0.2717476785182953, | |
| "learning_rate": 3.115204414956426e-06, | |
| "loss": 0.0391, | |
| "step": 4500 | |
| }, | |
| { | |
| "epoch": 0.49319392385085814, | |
| "grad_norm": 0.26711612939834595, | |
| "learning_rate": 2.680814436355032e-08, | |
| "loss": 0.0362, | |
| "step": 5000 | |
| }, | |
| { | |
| "epoch": 0.49319392385085814, | |
| "eval_all_ligands_equal": 0.2691117984975696, | |
| "eval_e3_equal": 0.7353071144498453, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.9956694653115333, | |
| "eval_e3_heavy_atoms_difference": -0.16137870083959346, | |
| "eval_e3_heavy_atoms_difference_norm": -0.018238988976364858, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9956694653115333, | |
| "eval_has_all_attachment_points": 0.9850640742377376, | |
| "eval_has_three_substructures": 0.999116217410517, | |
| "eval_heavy_atoms_difference": 7.798585947856827, | |
| "eval_heavy_atoms_difference_norm": 0.10333166546592974, | |
| "eval_linker_equal": 0.39717189571365447, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.9960229783473266, | |
| "eval_linker_heavy_atoms_difference": 0.8761820592134335, | |
| "eval_linker_heavy_atoms_difference_norm": 0.013908912707481406, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9960229783473266, | |
| "eval_loss": 0.28606870770454407, | |
| "eval_num_fragments": 2.9998232434821035, | |
| "eval_poi_equal": 0.671321254971277, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.9096774193548387, | |
| "eval_poi_heavy_atoms_difference": 2.651524524966858, | |
| "eval_poi_heavy_atoms_difference_norm": 0.0825384289930311, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9096774193548387, | |
| "eval_reassembly": 0.2733539549270879, | |
| "eval_reassembly_nostereo": 0.2933274414494034, | |
| "eval_runtime": 1568.5175, | |
| "eval_samples_per_second": 7.214, | |
| "eval_steps_per_second": 0.113, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.9043747238179408, | |
| "step": 5000 | |
| }, | |
| { | |
| "epoch": 0.542513316235944, | |
| "grad_norm": 0.28343096375465393, | |
| "learning_rate": 2.451696899615336e-05, | |
| "loss": 0.0365, | |
| "step": 5500 | |
| }, | |
| { | |
| "epoch": 0.5918327086210298, | |
| "grad_norm": 0.22572530806064606, | |
| "learning_rate": 1.806743983536228e-05, | |
| "loss": 0.0269, | |
| "step": 6000 | |
| }, | |
| { | |
| "epoch": 0.6411521010061156, | |
| "grad_norm": 0.20301209390163422, | |
| "learning_rate": 9.767171357425924e-06, | |
| "loss": 0.0204, | |
| "step": 6500 | |
| }, | |
| { | |
| "epoch": 0.6904714933912014, | |
| "grad_norm": 0.1848202645778656, | |
| "learning_rate": 2.8487818486075695e-06, | |
| "loss": 0.0173, | |
| "step": 7000 | |
| }, | |
| { | |
| "epoch": 0.7397908857762873, | |
| "grad_norm": 0.20325815677642822, | |
| "learning_rate": 6.703723611243483e-09, | |
| "loss": 0.0159, | |
| "step": 7500 | |
| }, | |
| { | |
| "epoch": 0.7397908857762873, | |
| "eval_all_ligands_equal": 0.4345558992487848, | |
| "eval_e3_equal": 0.7791427308882015, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.993813521873619, | |
| "eval_e3_heavy_atoms_difference": 0.18974812196199736, | |
| "eval_e3_heavy_atoms_difference_norm": -0.002278847997197217, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.993813521873619, | |
| "eval_has_all_attachment_points": 0.9840919133893062, | |
| "eval_has_three_substructures": 0.9990278391515687, | |
| "eval_heavy_atoms_difference": 7.406186478126381, | |
| "eval_heavy_atoms_difference_norm": 0.09853121268513322, | |
| "eval_linker_equal": 0.6171453822359699, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.9968183826778613, | |
| "eval_linker_heavy_atoms_difference": 0.5403446752098984, | |
| "eval_linker_heavy_atoms_difference_norm": 0.00343612583628965, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9968183826778613, | |
| "eval_loss": 0.2865717113018036, | |
| "eval_num_fragments": 2.999734865223155, | |
| "eval_poi_equal": 0.7204595669465311, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.9159522757401679, | |
| "eval_poi_heavy_atoms_difference": 2.4522315510384445, | |
| "eval_poi_heavy_atoms_difference_norm": 0.07822232883011575, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9159522757401679, | |
| "eval_reassembly": 0.4412726469288555, | |
| "eval_reassembly_nostereo": 0.46531153336279274, | |
| "eval_runtime": 1494.4607, | |
| "eval_samples_per_second": 7.571, | |
| "eval_steps_per_second": 0.118, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.909147149801149, | |
| "step": 7500 | |
| }, | |
| { | |
| "epoch": 0.789110278161373, | |
| "grad_norm": 0.2400677502155304, | |
| "learning_rate": 2.428292541395795e-05, | |
| "loss": 0.0189, | |
| "step": 8000 | |
| }, | |
| { | |
| "epoch": 0.8384296705464589, | |
| "grad_norm": 0.1835109442472458, | |
| "learning_rate": 1.7670398743193993e-05, | |
| "loss": 0.0142, | |
| "step": 8500 | |
| }, | |
| { | |
| "epoch": 0.8877490629315447, | |
| "grad_norm": 0.21109040081501007, | |
| "learning_rate": 9.361764174539816e-06, | |
| "loss": 0.011, | |
| "step": 9000 | |
| }, | |
| { | |
| "epoch": 0.9370684553166305, | |
| "grad_norm": 0.15360859036445618, | |
| "learning_rate": 2.5928982476405618e-06, | |
| "loss": 0.0095, | |
| "step": 9500 | |
| }, | |
| { | |
| "epoch": 0.9863878477017163, | |
| "grad_norm": 0.17562519013881683, | |
| "learning_rate": 0.0, | |
| "loss": 0.0087, | |
| "step": 10000 | |
| }, | |
| { | |
| "epoch": 0.9863878477017163, | |
| "eval_all_ligands_equal": 0.49403446752098984, | |
| "eval_e3_equal": 0.7933716305788776, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.9946973044631021, | |
| "eval_e3_heavy_atoms_difference": 0.1994697304463102, | |
| "eval_e3_heavy_atoms_difference_norm": -0.0015405930907161603, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9946973044631021, | |
| "eval_has_all_attachment_points": 0.9829429960229783, | |
| "eval_has_three_substructures": 0.9992929739284137, | |
| "eval_heavy_atoms_difference": 7.228988068935042, | |
| "eval_heavy_atoms_difference_norm": 0.09704291267150084, | |
| "eval_linker_equal": 0.6980114891736633, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.9960229783473266, | |
| "eval_linker_heavy_atoms_difference": 0.3879805567830314, | |
| "eval_linker_heavy_atoms_difference_norm": -0.0004028315220320436, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9960229783473266, | |
| "eval_loss": 0.29365620017051697, | |
| "eval_num_fragments": 3.0001767565178965, | |
| "eval_poi_equal": 0.7405214317277949, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.916570923552806, | |
| "eval_poi_heavy_atoms_difference": 2.436411842686699, | |
| "eval_poi_heavy_atoms_difference_norm": 0.08075788602113727, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.916570923552806, | |
| "eval_reassembly": 0.5017233760494918, | |
| "eval_reassembly_nostereo": 0.5281484754750332, | |
| "eval_runtime": 1493.4927, | |
| "eval_samples_per_second": 7.576, | |
| "eval_steps_per_second": 0.119, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.910384445426425, | |
| "step": 10000 | |
| } | |
| ], | |
| "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": true | |
| }, | |
| "attributes": {} | |
| } | |
| }, | |
| "total_flos": 8.663036348367667e+16, | |
| "train_batch_size": 128, | |
| "trial_name": "trial-number=16-learning_rate=2.7e-05-warmup_ratio=0.020-num_cycles=4", | |
| "trial_params": { | |
| "learning_rate": 2.663073667910919e-05, | |
| "num_cycles": 4, | |
| "warmup_ratio": 0.02 | |
| } | |
| } | |