{ "best_metric": 0.000618647812638091, "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=13-learning_rate=4.2e-06-warmup_ratio=0.100-num_cycles=6.500/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": 2.3850045204162598, "learning_rate": 2.989305882911821e-06, "loss": 5.0844, "step": 500 }, { "epoch": 0.09863878477017163, "grad_norm": 1.3937734365463257, "learning_rate": 2.60466910705453e-06, "loss": 1.378, "step": 1000 }, { "epoch": 0.14795817715525744, "grad_norm": 1.3762049674987793, "learning_rate": 1.4566522299079576e-07, "loss": 1.0026, "step": 1500 }, { "epoch": 0.19727756954034326, "grad_norm": 1.3970109224319458, "learning_rate": 3.848142336404206e-06, "loss": 0.9337, "step": 2000 }, { "epoch": 0.24659696192542907, "grad_norm": 1.310513973236084, "learning_rate": 1.9763030136461577e-06, "loss": 0.7344, "step": 2500 }, { "epoch": 0.2959163543105149, "grad_norm": 1.279549479484558, "learning_rate": 4.633445297631418e-07, "loss": 0.6374, "step": 3000 }, { "epoch": 0.3452357466956007, "grad_norm": 1.3507317304611206, "learning_rate": 4.104914163179973e-06, "loss": 0.6003, "step": 3500 }, { "epoch": 0.3945551390806865, "grad_norm": 1.0677459239959717, "learning_rate": 1.3582738363327274e-06, "loss": 0.5024, "step": 4000 }, { "epoch": 0.4438745314657723, "grad_norm": 1.069346308708191, "learning_rate": 9.294907338615516e-07, "loss": 0.4581, "step": 4500 }, { "epoch": 0.49319392385085814, "grad_norm": 1.2829123735427856, "learning_rate": 4.177685109431936e-06, "loss": 0.4336, "step": 5000 }, { "epoch": 0.49319392385085814, "eval_all_ligands_equal": 8.837825894829872e-05, "eval_e3_equal": 0.11179849756959788, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 0.983738400353513, "eval_e3_heavy_atoms_difference": -0.5517454706142289, "eval_e3_heavy_atoms_difference_norm": -0.052895150883789134, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 0.983738400353513, "eval_has_all_attachment_points": 0.848519664162616, "eval_has_three_substructures": 0.986389748121962, "eval_heavy_atoms_difference": 47.190366769774634, "eval_heavy_atoms_difference_norm": 0.6028372354818079, "eval_linker_equal": 0.002209456473707468, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 0.9752540874944764, "eval_linker_heavy_atoms_difference": 7.183826778612461, "eval_linker_heavy_atoms_difference_norm": 0.3251208261071983, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 0.9752540874944764, "eval_loss": 0.5234163999557495, "eval_num_fragments": 2.9943437914273088, "eval_poi_equal": 0.02492266902342024, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 0.48519664162615994, "eval_poi_heavy_atoms_difference": 19.781528943879806, "eval_poi_heavy_atoms_difference_norm": 0.5782018706950223, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 0.48519664162615994, "eval_reassembly": 8.837825894829872e-05, "eval_reassembly_nostereo": 8.837825894829872e-05, "eval_runtime": 1459.5769, "eval_samples_per_second": 7.752, "eval_steps_per_second": 0.121, "eval_tanimoto_similarity": 0.0, "eval_valid": 0.47971718957136544, "step": 5000 }, { "epoch": 0.542513316235944, "grad_norm": 0.676693320274353, "learning_rate": 8.07006361102743e-07, "loss": 0.3721, "step": 5500 }, { "epoch": 0.5918327086210298, "grad_norm": 0.72986900806427, "learning_rate": 1.5015456507033147e-06, "loss": 0.3512, "step": 6000 }, { "epoch": 0.6411521010061156, "grad_norm": 0.6555705070495605, "learning_rate": 4.0598113382359325e-06, "loss": 0.3297, "step": 6500 }, { "epoch": 0.6904714933912014, "grad_norm": 0.7447696924209595, "learning_rate": 3.7283016858779905e-07, "loss": 0.2903, "step": 7000 }, { "epoch": 0.7397908857762873, "grad_norm": 0.7492800951004028, "learning_rate": 2.127281849219917e-06, "loss": 0.2787, "step": 7500 }, { "epoch": 0.7397908857762873, "eval_all_ligands_equal": 0.0002651347768448962, "eval_e3_equal": 0.159169244365886, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 0.9916924436588599, "eval_e3_heavy_atoms_difference": -1.3968183826778613, "eval_e3_heavy_atoms_difference_norm": -0.0784167849142911, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 0.9916924436588599, "eval_has_all_attachment_points": 0.8989836500220946, "eval_has_three_substructures": 0.9928413610251878, "eval_heavy_atoms_difference": 34.63199292973928, "eval_heavy_atoms_difference_norm": 0.4432522596650597, "eval_linker_equal": 0.003711886875828546, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 0.9838267786124614, "eval_linker_heavy_atoms_difference": 6.352452496685816, "eval_linker_heavy_atoms_difference_norm": 0.2792192734901027, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 0.9838267786124614, "eval_loss": 0.42657530307769775, "eval_num_fragments": 2.996553247901016, "eval_poi_equal": 0.09880689350419797, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 0.6320813079982325, "eval_poi_heavy_atoms_difference": 13.753601414052143, "eval_poi_heavy_atoms_difference_norm": 0.39959019249584654, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 0.6320813079982325, "eval_reassembly": 0.0002651347768448962, "eval_reassembly_nostereo": 0.0004418912947414936, "eval_runtime": 1475.0948, "eval_samples_per_second": 7.671, "eval_steps_per_second": 0.12, "eval_tanimoto_similarity": 0.0, "eval_valid": 0.6268669907202828, "step": 7500 }, { "epoch": 0.789110278161373, "grad_norm": 0.7609014511108398, "learning_rate": 3.7620544811743104e-06, "loss": 0.2621, "step": 8000 }, { "epoch": 0.8384296705464589, "grad_norm": 0.7781200408935547, "learning_rate": 9.538464741749512e-08, "loss": 0.2353, "step": 8500 }, { "epoch": 0.8877490629315447, "grad_norm": 0.7036405801773071, "learning_rate": 2.7495709083228295e-06, "loss": 0.2292, "step": 9000 }, { "epoch": 0.9370684553166305, "grad_norm": 0.685373842716217, "learning_rate": 3.3115991236243286e-06, "loss": 0.2142, "step": 9500 }, { "epoch": 0.9863878477017163, "grad_norm": 0.7111693024635315, "learning_rate": 0.0, "loss": 0.1963, "step": 10000 }, { "epoch": 0.9863878477017163, "eval_all_ligands_equal": 0.000618647812638091, "eval_e3_equal": 0.2419796730004419, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 0.994078656650464, "eval_e3_heavy_atoms_difference": -1.4770658418029166, "eval_e3_heavy_atoms_difference_norm": -0.0783884250751467, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 0.994078656650464, "eval_has_all_attachment_points": 0.9302695536897924, "eval_has_three_substructures": 0.9955810870525851, "eval_heavy_atoms_difference": 25.014759169244368, "eval_heavy_atoms_difference_norm": 0.32114055390576807, "eval_linker_equal": 0.006981882456915599, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 0.9860362350861688, "eval_linker_heavy_atoms_difference": 5.389748121961997, "eval_linker_heavy_atoms_difference_norm": 0.2314154973048472, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 0.9860362350861688, "eval_loss": 0.3737930953502655, "eval_num_fragments": 2.9969951391957577, "eval_poi_equal": 0.22403888643393724, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 0.739637649138312, "eval_poi_heavy_atoms_difference": 9.220592134334954, "eval_poi_heavy_atoms_difference_norm": 0.2698034733351279, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 0.739637649138312, "eval_reassembly": 0.000618647812638091, "eval_reassembly_nostereo": 0.0010605391073795847, "eval_runtime": 1509.2869, "eval_samples_per_second": 7.497, "eval_steps_per_second": 0.117, "eval_tanimoto_similarity": 0.0, "eval_valid": 0.7326557666813964, "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=13-learning_rate=4.2e-06-warmup_ratio=0.100-num_cycles=6.500", "trial_params": { "learning_rate": 4.179049624310726e-06, "num_cycles": 6.5, "warmup_ratio": 0.09999999999999999 } }