{ "best_metric": 0.20972160848431287, "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=9-learning_rate=1.3e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.890/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": 1.0882785320281982, "learning_rate": 1.287188117510188e-05, "loss": 1.6004, "step": 500 }, { "epoch": 0.09863878477017163, "grad_norm": 0.7874086499214172, "learning_rate": 1.287188117510188e-05, "loss": 0.5219, "step": 1000 }, { "epoch": 0.14795817715525744, "grad_norm": 0.7524672150611877, "learning_rate": 1.287188117510188e-05, "loss": 0.3065, "step": 1500 }, { "epoch": 0.19727756954034326, "grad_norm": 0.5783708691596985, "learning_rate": 1.287188117510188e-05, "loss": 0.2066, "step": 2000 }, { "epoch": 0.24659696192542907, "grad_norm": 0.669140100479126, "learning_rate": 1.287188117510188e-05, "loss": 0.151, "step": 2500 }, { "epoch": 0.2959163543105149, "grad_norm": 0.4841144382953644, "learning_rate": 1.287188117510188e-05, "loss": 0.1148, "step": 3000 }, { "epoch": 0.3452357466956007, "grad_norm": 0.34032905101776123, "learning_rate": 1.287188117510188e-05, "loss": 0.0882, "step": 3500 }, { "epoch": 0.3945551390806865, "grad_norm": 0.32155144214630127, "learning_rate": 1.287188117510188e-05, "loss": 0.0698, "step": 4000 }, { "epoch": 0.4438745314657723, "grad_norm": 0.38137614727020264, "learning_rate": 1.287188117510188e-05, "loss": 0.056, "step": 4500 }, { "epoch": 0.49319392385085814, "grad_norm": 0.39012080430984497, "learning_rate": 1.287188117510188e-05, "loss": 0.0469, "step": 5000 }, { "epoch": 0.49319392385085814, "eval_all_ligands_equal": 0.20972160848431287, "eval_e3_equal": 0.7072028281042864, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 0.9947856827220504, "eval_e3_heavy_atoms_difference": 0.09491825011047282, "eval_e3_heavy_atoms_difference_norm": -0.006944252067541642, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 0.9947856827220504, "eval_has_all_attachment_points": 0.9820592134334953, "eval_has_three_substructures": 0.9984975695978789, "eval_heavy_atoms_difference": 9.720901458241272, "eval_heavy_atoms_difference_norm": 0.12639386628820087, "eval_linker_equal": 0.33548387096774196, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 0.9950508174988952, "eval_linker_heavy_atoms_difference": 1.5590808661069377, "eval_linker_heavy_atoms_difference_norm": 0.05308081409891352, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 0.9950508174988952, "eval_loss": 0.2932600677013397, "eval_num_fragments": 2.999381352187362, "eval_poi_equal": 0.636411842686699, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 0.9011047282368537, "eval_poi_heavy_atoms_difference": 3.2722934158197083, "eval_poi_heavy_atoms_difference_norm": 0.1006642870975325, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 0.9011047282368537, "eval_reassembly": 0.2139637649138312, "eval_reassembly_nostereo": 0.23932832523199293, "eval_runtime": 1512.9908, "eval_samples_per_second": 7.479, "eval_steps_per_second": 0.117, "eval_tanimoto_similarity": 0.0, "eval_valid": 0.8955368979231109, "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=9-learning_rate=1.3e-05-warmup_ratio=0.050-min_lr=0.000-factor=0.890", "trial_params": { "factor": 0.89, "learning_rate": 1.287188117510188e-05, "min_lr": 7.953202892241938e-10, "warmup_ratio": 0.05 } }