{ "best_metric": 0.0, "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=11-learning_rate=1.9e-04-warmup_ratio=0.050-min_lr=0.000-factor=0.830/checkpoint-5000", "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": 0.3732318580150604, "learning_rate": 0.00018563759769650177, "loss": 1.0002, "step": 500 }, { "epoch": 0.09863878477017163, "grad_norm": 0.35028719902038574, "learning_rate": 0.00018563759769650177, "loss": 0.2021, "step": 1000 }, { "epoch": 0.14795817715525744, "grad_norm": 0.27330875396728516, "learning_rate": 0.00018563759769650177, "loss": 0.1767, "step": 1500 }, { "epoch": 0.19727756954034326, "grad_norm": 0.2673795223236084, "learning_rate": 0.00018563759769650177, "loss": 0.1683, "step": 2000 }, { "epoch": 0.24659696192542907, "grad_norm": 0.2766689956188202, "learning_rate": 0.00018563759769650177, "loss": 0.1635, "step": 2500 }, { "epoch": 0.2959163543105149, "grad_norm": 0.2843599319458008, "learning_rate": 0.00018563759769650177, "loss": 0.1607, "step": 3000 }, { "epoch": 0.3452357466956007, "grad_norm": 0.25838175415992737, "learning_rate": 0.00018563759769650177, "loss": 0.1608, "step": 3500 }, { "epoch": 0.3945551390806865, "grad_norm": 0.2386324256658554, "learning_rate": 0.00018563759769650177, "loss": 0.1567, "step": 4000 }, { "epoch": 0.4438745314657723, "grad_norm": 0.30100056529045105, "learning_rate": 0.00018563759769650177, "loss": 0.1548, "step": 4500 }, { "epoch": 0.49319392385085814, "grad_norm": 0.28358349204063416, "learning_rate": 0.00018563759769650177, "loss": 0.1545, "step": 5000 }, { "epoch": 0.49319392385085814, "eval_all_ligands_equal": 0.0, "eval_e3_equal": 0.011400795404330534, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 1.0, "eval_e3_heavy_atoms_difference": 8.529297392841361, "eval_e3_heavy_atoms_difference_norm": 0.23516541198896576, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 1.0, "eval_has_all_attachment_points": 1.0, "eval_has_three_substructures": 1.0, "eval_heavy_atoms_difference": 8.966151126822801, "eval_heavy_atoms_difference_norm": 0.08358236778824747, "eval_linker_equal": 0.0014140521431727795, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 1.0, "eval_linker_heavy_atoms_difference": -0.30746796288113126, "eval_linker_heavy_atoms_difference_norm": -0.2548477714690266, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 1.0, "eval_loss": 0.5128470063209534, "eval_num_fragments": 3.0, "eval_poi_equal": 0.0016791869200176756, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 1.0, "eval_poi_heavy_atoms_difference": 0.7443216968625718, "eval_poi_heavy_atoms_difference_norm": -0.11685097660916799, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 1.0, "eval_reassembly": 0.0, "eval_reassembly_nostereo": 0.0, "eval_runtime": 1180.6897, "eval_samples_per_second": 9.583, "eval_steps_per_second": 0.15, "eval_tanimoto_similarity": 0.0, "eval_valid": 1.0, "step": 5000 }, { "epoch": 0.542513316235944, "grad_norm": 0.26305443048477173, "learning_rate": 0.00018563759769650177, "loss": 0.1536, "step": 5500 }, { "epoch": 0.5918327086210298, "grad_norm": 0.29646655917167664, "learning_rate": 0.00018563759769650177, "loss": 0.1535, "step": 6000 }, { "epoch": 0.6411521010061156, "grad_norm": 0.2654091715812683, "learning_rate": 0.00018563759769650177, "loss": 0.1523, "step": 6500 }, { "epoch": 0.6904714933912014, "grad_norm": 0.3717709183692932, "learning_rate": 0.00018563759769650177, "loss": 0.1509, "step": 7000 }, { "epoch": 0.7397908857762873, "grad_norm": 0.2985782325267792, "learning_rate": 0.00018563759769650177, "loss": 0.1517, "step": 7500 }, { "epoch": 0.7397908857762873, "eval_all_ligands_equal": 0.0, "eval_e3_equal": 0.012726469288555016, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 1.0, "eval_e3_heavy_atoms_difference": -0.320724701723376, "eval_e3_heavy_atoms_difference_norm": -0.11057464208253638, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 1.0, "eval_has_all_attachment_points": 1.0, "eval_has_three_substructures": 1.0, "eval_heavy_atoms_difference": -7.47635881573133, "eval_heavy_atoms_difference_norm": -0.1414824807138747, "eval_linker_equal": 0.001237295625276182, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 1.0, "eval_linker_heavy_atoms_difference": -1.982589482987185, "eval_linker_heavy_atoms_difference_norm": -0.38432931960931244, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 1.0, "eval_loss": 0.5187253952026367, "eval_num_fragments": 3.0, "eval_poi_equal": 0.0014140521431727795, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 1.0, "eval_poi_heavy_atoms_difference": -5.173044631020769, "eval_poi_heavy_atoms_difference_norm": -0.3352618231892355, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 1.0, "eval_reassembly": 0.0, "eval_reassembly_nostereo": 0.0, "eval_runtime": 1442.0351, "eval_samples_per_second": 7.847, "eval_steps_per_second": 0.123, "eval_tanimoto_similarity": 0.0, "eval_valid": 1.0, "step": 7500 }, { "epoch": 0.789110278161373, "grad_norm": 0.2808986306190491, "learning_rate": 0.00018563759769650177, "loss": 0.1501, "step": 8000 }, { "epoch": 0.8384296705464589, "grad_norm": 0.34891411662101746, "learning_rate": 0.00018563759769650177, "loss": 0.1497, "step": 8500 }, { "epoch": 0.8877490629315447, "grad_norm": 0.2883577048778534, "learning_rate": 0.00018563759769650177, "loss": 0.149, "step": 9000 }, { "epoch": 0.9370684553166305, "grad_norm": 0.3312648832798004, "learning_rate": 0.00018563759769650177, "loss": 0.1489, "step": 9500 }, { "epoch": 0.9863878477017163, "grad_norm": 0.3425774872303009, "learning_rate": 0.00018563759769650177, "loss": 0.1485, "step": 10000 }, { "epoch": 0.9863878477017163, "eval_all_ligands_equal": 0.0, "eval_e3_equal": 0.006628369421122404, "eval_e3_graph_edit_distance": 9.999999999999999e+63, "eval_e3_graph_edit_distance_norm": 1.0, "eval_e3_has_attachment_point(s)": 1.0, "eval_e3_heavy_atoms_difference": -5.345647370746796, "eval_e3_heavy_atoms_difference_norm": -0.3086636210918183, "eval_e3_tanimoto_similarity": 0.0, "eval_e3_valid": 1.0, "eval_has_all_attachment_points": 1.0, "eval_has_three_substructures": 1.0, "eval_heavy_atoms_difference": -5.3654441007512155, "eval_heavy_atoms_difference_norm": -0.11263120688338427, "eval_linker_equal": 0.001590808661069377, "eval_linker_graph_edit_distance": 9.999999999999999e+63, "eval_linker_graph_edit_distance_norm": 1.0, "eval_linker_has_attachment_point(s)": 1.0, "eval_linker_heavy_atoms_difference": 0.2595669465311533, "eval_linker_heavy_atoms_difference_norm": -0.21295870050572016, "eval_linker_tanimoto_similarity": 0.0, "eval_linker_valid": 1.0, "eval_loss": 0.5215916037559509, "eval_num_fragments": 3.0, "eval_poi_equal": 0.0014140521431727795, "eval_poi_graph_edit_distance": 9.999999999999999e+63, "eval_poi_graph_edit_distance_norm": 1.0, "eval_poi_has_attachment_point(s)": 1.0, "eval_poi_heavy_atoms_difference": -0.27936367653557226, "eval_poi_heavy_atoms_difference_norm": -0.15289589667535677, "eval_poi_tanimoto_similarity": 0.0, "eval_poi_valid": 1.0, "eval_reassembly": 0.0, "eval_reassembly_nostereo": 0.0, "eval_runtime": 1534.1801, "eval_samples_per_second": 7.375, "eval_steps_per_second": 0.115, "eval_tanimoto_similarity": 0.0, "eval_valid": 1.0, "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=11-learning_rate=1.9e-04-warmup_ratio=0.050-min_lr=0.000-factor=0.830", "trial_params": { "factor": 0.8300000000000001, "learning_rate": 0.00018563759769650177, "min_lr": 1.6647559250833267e-10, "warmup_ratio": 0.05 } }