| { |
| "best_metric": 0.5623508616880247, |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=3-learning_rate=1.1e-04-warmup_ratio=0.050-min_lr=0.000-factor=0.850/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": 0.4528912305831909, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.7509, |
| "step": 500 |
| }, |
| { |
| "epoch": 0.09863878477017163, |
| "grad_norm": 0.36168304085731506, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0993, |
| "step": 1000 |
| }, |
| { |
| "epoch": 0.14795817715525744, |
| "grad_norm": 0.21691548824310303, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0324, |
| "step": 1500 |
| }, |
| { |
| "epoch": 0.19727756954034326, |
| "grad_norm": 0.14681176841259003, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0176, |
| "step": 2000 |
| }, |
| { |
| "epoch": 0.24659696192542907, |
| "grad_norm": 0.1438729166984558, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0119, |
| "step": 2500 |
| }, |
| { |
| "epoch": 0.2959163543105149, |
| "grad_norm": 0.11427587270736694, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.009, |
| "step": 3000 |
| }, |
| { |
| "epoch": 0.3452357466956007, |
| "grad_norm": 0.10182422399520874, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0074, |
| "step": 3500 |
| }, |
| { |
| "epoch": 0.3945551390806865, |
| "grad_norm": 0.1254289746284485, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0082, |
| "step": 4000 |
| }, |
| { |
| "epoch": 0.4438745314657723, |
| "grad_norm": 0.10901518911123276, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0062, |
| "step": 4500 |
| }, |
| { |
| "epoch": 0.49319392385085814, |
| "grad_norm": 0.11559788137674332, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0065, |
| "step": 5000 |
| }, |
| { |
| "epoch": 0.49319392385085814, |
| "eval_all_ligands_equal": 0.5236411842686699, |
| "eval_e3_equal": 0.8001767565178965, |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, |
| "eval_e3_graph_edit_distance_norm": 1.0, |
| "eval_e3_has_attachment_point(s)": 0.9847989394608926, |
| "eval_e3_heavy_atoms_difference": 0.6638091029606716, |
| "eval_e3_heavy_atoms_difference_norm": 0.014836414397080187, |
| "eval_e3_tanimoto_similarity": 0.0, |
| "eval_e3_valid": 0.9847989394608926, |
| "eval_has_all_attachment_points": 0.9811754308440124, |
| "eval_has_three_substructures": 0.9996464869642068, |
| "eval_heavy_atoms_difference": 6.973221387538666, |
| "eval_heavy_atoms_difference_norm": 0.09065782983430724, |
| "eval_linker_equal": 0.7539549270879363, |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, |
| "eval_linker_graph_edit_distance_norm": 1.0, |
| "eval_linker_has_attachment_point(s)": 0.9969951391957579, |
| "eval_linker_heavy_atoms_difference": 0.559169244365886, |
| "eval_linker_heavy_atoms_difference_norm": 0.012528181856226664, |
| "eval_linker_tanimoto_similarity": 0.0, |
| "eval_linker_valid": 0.9969951391957579, |
| "eval_loss": 0.30445051193237305, |
| "eval_num_fragments": 3.0001767565178965, |
| "eval_poi_equal": 0.7479452054794521, |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, |
| "eval_poi_graph_edit_distance_norm": 1.0, |
| "eval_poi_has_attachment_point(s)": 0.9374281926646045, |
| "eval_poi_heavy_atoms_difference": 1.8859036676977463, |
| "eval_poi_heavy_atoms_difference_norm": 0.05362304789611469, |
| "eval_poi_tanimoto_similarity": 0.0, |
| "eval_poi_valid": 0.9374281926646045, |
| "eval_reassembly": 0.5313300927971719, |
| "eval_reassembly_nostereo": 0.5539549270879364, |
| "eval_runtime": 1550.2145, |
| "eval_samples_per_second": 7.299, |
| "eval_steps_per_second": 0.114, |
| "eval_tanimoto_similarity": 0.0, |
| "eval_valid": 0.921608484312859, |
| "step": 5000 |
| }, |
| { |
| "epoch": 0.542513316235944, |
| "grad_norm": 0.11470098048448563, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0042, |
| "step": 5500 |
| }, |
| { |
| "epoch": 0.5918327086210298, |
| "grad_norm": 0.11638347059488297, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0042, |
| "step": 6000 |
| }, |
| { |
| "epoch": 0.6411521010061156, |
| "grad_norm": 0.07129918038845062, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0059, |
| "step": 6500 |
| }, |
| { |
| "epoch": 0.6904714933912014, |
| "grad_norm": 0.044687844812870026, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0034, |
| "step": 7000 |
| }, |
| { |
| "epoch": 0.7397908857762873, |
| "grad_norm": 0.0823349729180336, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0031, |
| "step": 7500 |
| }, |
| { |
| "epoch": 0.7397908857762873, |
| "eval_all_ligands_equal": 0.5498895271763147, |
| "eval_e3_equal": 0.8119310649580204, |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, |
| "eval_e3_graph_edit_distance_norm": 1.0, |
| "eval_e3_has_attachment_point(s)": 0.9771100309323907, |
| "eval_e3_heavy_atoms_difference": 0.8516129032258064, |
| "eval_e3_heavy_atoms_difference_norm": 0.02148143499541932, |
| "eval_e3_tanimoto_similarity": 0.0, |
| "eval_e3_valid": 0.9771100309323907, |
| "eval_has_all_attachment_points": 0.9779938135218736, |
| "eval_has_three_substructures": 0.9984091913389306, |
| "eval_heavy_atoms_difference": 7.066725585505965, |
| "eval_heavy_atoms_difference_norm": 0.09269971150883742, |
| "eval_linker_equal": 0.7787892178524083, |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, |
| "eval_linker_graph_edit_distance_norm": 1.0, |
| "eval_linker_has_attachment_point(s)": 0.9923994697304463, |
| "eval_linker_heavy_atoms_difference": 0.4481661511268228, |
| "eval_linker_heavy_atoms_difference_norm": 0.006821181166453098, |
| "eval_linker_tanimoto_similarity": 0.0, |
| "eval_linker_valid": 0.9923994697304463, |
| "eval_loss": 0.31453314423561096, |
| "eval_num_fragments": 2.9998232434821035, |
| "eval_poi_equal": 0.7662395050817499, |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, |
| "eval_poi_graph_edit_distance_norm": 1.0, |
| "eval_poi_has_attachment_point(s)": 0.9374281926646045, |
| "eval_poi_heavy_atoms_difference": 1.763057887759611, |
| "eval_poi_heavy_atoms_difference_norm": 0.05254183317720355, |
| "eval_poi_tanimoto_similarity": 0.0, |
| "eval_poi_valid": 0.9374281926646045, |
| "eval_reassembly": 0.5576668139637649, |
| "eval_reassembly_nostereo": 0.5741051701281484, |
| "eval_runtime": 1494.0608, |
| "eval_samples_per_second": 7.573, |
| "eval_steps_per_second": 0.118, |
| "eval_tanimoto_similarity": 0.0, |
| "eval_valid": 0.9133009279717189, |
| "step": 7500 |
| }, |
| { |
| "epoch": 0.789110278161373, |
| "grad_norm": 0.0743485540151596, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0034, |
| "step": 8000 |
| }, |
| { |
| "epoch": 0.8384296705464589, |
| "grad_norm": 0.08227942138910294, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0035, |
| "step": 8500 |
| }, |
| { |
| "epoch": 0.8877490629315447, |
| "grad_norm": 0.07675650715827942, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.004, |
| "step": 9000 |
| }, |
| { |
| "epoch": 0.9370684553166305, |
| "grad_norm": 0.060432229191064835, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.003, |
| "step": 9500 |
| }, |
| { |
| "epoch": 0.9863878477017163, |
| "grad_norm": 0.06841175258159637, |
| "learning_rate": 0.00010780369551982127, |
| "loss": 0.0024, |
| "step": 10000 |
| }, |
| { |
| "epoch": 0.9863878477017163, |
| "eval_all_ligands_equal": 0.5623508616880247, |
| "eval_e3_equal": 0.8172337604949182, |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, |
| "eval_e3_graph_edit_distance_norm": 1.0, |
| "eval_e3_has_attachment_point(s)": 0.9732213875386655, |
| "eval_e3_heavy_atoms_difference": 0.8075121520106054, |
| "eval_e3_heavy_atoms_difference_norm": 0.02178934615008687, |
| "eval_e3_tanimoto_similarity": 0.0, |
| "eval_e3_valid": 0.9732213875386655, |
| "eval_has_all_attachment_points": 0.9811754308440124, |
| "eval_has_three_substructures": 0.9995581087052585, |
| "eval_heavy_atoms_difference": 7.874414494034467, |
| "eval_heavy_atoms_difference_norm": 0.10424160867591652, |
| "eval_linker_equal": 0.8018559434379142, |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, |
| "eval_linker_graph_edit_distance_norm": 1.0, |
| "eval_linker_has_attachment_point(s)": 0.9961997348652232, |
| "eval_linker_heavy_atoms_difference": 0.41741051701281484, |
| "eval_linker_heavy_atoms_difference_norm": 0.008801670643119743, |
| "eval_linker_tanimoto_similarity": 0.0, |
| "eval_linker_valid": 0.9961997348652232, |
| "eval_loss": 0.3179270923137665, |
| "eval_num_fragments": 2.9999116217410515, |
| "eval_poi_equal": 0.771895713654441, |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, |
| "eval_poi_graph_edit_distance_norm": 1.0, |
| "eval_poi_has_attachment_point(s)": 0.9324790101634998, |
| "eval_poi_heavy_atoms_difference": 1.9437030490499336, |
| "eval_poi_heavy_atoms_difference_norm": 0.059822219414631145, |
| "eval_poi_tanimoto_similarity": 0.0, |
| "eval_poi_valid": 0.9324790101634998, |
| "eval_reassembly": 0.5704816615112682, |
| "eval_reassembly_nostereo": 0.5938135218736191, |
| "eval_runtime": 1488.581, |
| "eval_samples_per_second": 7.601, |
| "eval_steps_per_second": 0.119, |
| "eval_tanimoto_similarity": 0.0, |
| "eval_valid": 0.9044631020768891, |
| "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=3-learning_rate=1.1e-04-warmup_ratio=0.050-min_lr=0.000-factor=0.850", |
| "trial_params": { |
| "factor": 0.8500000000000001, |
| "learning_rate": 0.00010780369551982127, |
| "min_lr": 1.8229175490752733e-09, |
| "warmup_ratio": 0.05 |
| } |
| } |
|
|