| { | |
| "best_metric": 0.5585505965532479, | |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=10-learning_rate=7.6e-05-warmup_ratio=0.040-min_lr=0.000-factor=0.940/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": 0.7516372799873352, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.8486, | |
| "step": 500 | |
| }, | |
| { | |
| "epoch": 0.09863878477017163, | |
| "grad_norm": 0.3815319538116455, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.1503, | |
| "step": 1000 | |
| }, | |
| { | |
| "epoch": 0.14795817715525744, | |
| "grad_norm": 0.22006957232952118, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0563, | |
| "step": 1500 | |
| }, | |
| { | |
| "epoch": 0.19727756954034326, | |
| "grad_norm": 0.19324058294296265, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0313, | |
| "step": 2000 | |
| }, | |
| { | |
| "epoch": 0.24659696192542907, | |
| "grad_norm": 0.1767522692680359, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0206, | |
| "step": 2500 | |
| }, | |
| { | |
| "epoch": 0.2959163543105149, | |
| "grad_norm": 0.20005017518997192, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0154, | |
| "step": 3000 | |
| }, | |
| { | |
| "epoch": 0.3452357466956007, | |
| "grad_norm": 0.14517371356487274, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0121, | |
| "step": 3500 | |
| }, | |
| { | |
| "epoch": 0.3945551390806865, | |
| "grad_norm": 0.1346338540315628, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0113, | |
| "step": 4000 | |
| }, | |
| { | |
| "epoch": 0.4438745314657723, | |
| "grad_norm": 0.13754339516162872, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0089, | |
| "step": 4500 | |
| }, | |
| { | |
| "epoch": 0.49319392385085814, | |
| "grad_norm": 0.14780430495738983, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0078, | |
| "step": 5000 | |
| }, | |
| { | |
| "epoch": 0.49319392385085814, | |
| "eval_all_ligands_equal": 0.518338488731772, | |
| "eval_e3_equal": 0.8000883782589483, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.9925762262483429, | |
| "eval_e3_heavy_atoms_difference": 0.48475475033141846, | |
| "eval_e3_heavy_atoms_difference_norm": 0.011724540067924432, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9925762262483429, | |
| "eval_has_all_attachment_points": 0.9901900132567388, | |
| "eval_has_three_substructures": 0.9992929739284137, | |
| "eval_heavy_atoms_difference": 4.0311091471498015, | |
| "eval_heavy_atoms_difference_norm": 0.05126412535753748, | |
| "eval_linker_equal": 0.7454706142288997, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.99584622182943, | |
| "eval_linker_heavy_atoms_difference": 0.3673000441891295, | |
| "eval_linker_heavy_atoms_difference_norm": -0.001600385700560306, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.99584622182943, | |
| "eval_loss": 0.3114722669124603, | |
| "eval_num_fragments": 2.999646486964207, | |
| "eval_poi_equal": 0.7483870967741936, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.9661511268228016, | |
| "eval_poi_heavy_atoms_difference": 0.9739284136102518, | |
| "eval_poi_heavy_atoms_difference_norm": 0.02216572405609002, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9661511268228016, | |
| "eval_reassembly": 0.5254971277065842, | |
| "eval_reassembly_nostereo": 0.5520989836500221, | |
| "eval_runtime": 1537.7347, | |
| "eval_samples_per_second": 7.358, | |
| "eval_steps_per_second": 0.115, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.9566062748563853, | |
| "step": 5000 | |
| }, | |
| { | |
| "epoch": 0.542513316235944, | |
| "grad_norm": 0.12387096881866455, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0077, | |
| "step": 5500 | |
| }, | |
| { | |
| "epoch": 0.5918327086210298, | |
| "grad_norm": 0.10272622108459473, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0067, | |
| "step": 6000 | |
| }, | |
| { | |
| "epoch": 0.6411521010061156, | |
| "grad_norm": 0.07910972088575363, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0057, | |
| "step": 6500 | |
| }, | |
| { | |
| "epoch": 0.6904714933912014, | |
| "grad_norm": 0.0813135877251625, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0055, | |
| "step": 7000 | |
| }, | |
| { | |
| "epoch": 0.7397908857762873, | |
| "grad_norm": 0.12076853960752487, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0056, | |
| "step": 7500 | |
| }, | |
| { | |
| "epoch": 0.7397908857762873, | |
| "eval_all_ligands_equal": 0.5376049491825011, | |
| "eval_e3_equal": 0.8114891736632789, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.9906319045514803, | |
| "eval_e3_heavy_atoms_difference": 0.29924878479893946, | |
| "eval_e3_heavy_atoms_difference_norm": 0.005876065486626146, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9906319045514803, | |
| "eval_has_all_attachment_points": 0.9876270437472382, | |
| "eval_has_three_substructures": 0.9985859478568272, | |
| "eval_heavy_atoms_difference": 4.727706584180291, | |
| "eval_heavy_atoms_difference_norm": 0.05947950876380095, | |
| "eval_linker_equal": 0.7778170570039771, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.9939019001325674, | |
| "eval_linker_heavy_atoms_difference": 0.483429076447194, | |
| "eval_linker_heavy_atoms_difference_norm": 0.011003293636156783, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9939019001325674, | |
| "eval_loss": 0.3112676441669464, | |
| "eval_num_fragments": 2.998585947856827, | |
| "eval_poi_equal": 0.7544851966416262, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.9611135660627486, | |
| "eval_poi_heavy_atoms_difference": 1.4438356164383561, | |
| "eval_poi_heavy_atoms_difference_norm": 0.037136503882227626, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9611135660627486, | |
| "eval_reassembly": 0.5441449403446752, | |
| "eval_reassembly_nostereo": 0.5645603181617322, | |
| "eval_runtime": 1602.1132, | |
| "eval_samples_per_second": 7.063, | |
| "eval_steps_per_second": 0.11, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.9501546619531596, | |
| "step": 7500 | |
| }, | |
| { | |
| "epoch": 0.789110278161373, | |
| "grad_norm": 0.0852850005030632, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.005, | |
| "step": 8000 | |
| }, | |
| { | |
| "epoch": 0.8384296705464589, | |
| "grad_norm": 0.08112958818674088, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0045, | |
| "step": 8500 | |
| }, | |
| { | |
| "epoch": 0.8877490629315447, | |
| "grad_norm": 0.09284210950136185, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0039, | |
| "step": 9000 | |
| }, | |
| { | |
| "epoch": 0.9370684553166305, | |
| "grad_norm": 0.08725526928901672, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0039, | |
| "step": 9500 | |
| }, | |
| { | |
| "epoch": 0.9863878477017163, | |
| "grad_norm": 0.09762605279684067, | |
| "learning_rate": 7.582125965096081e-05, | |
| "loss": 0.0042, | |
| "step": 10000 | |
| }, | |
| { | |
| "epoch": 0.9863878477017163, | |
| "eval_all_ligands_equal": 0.5585505965532479, | |
| "eval_e3_equal": 0.8152010605391073, | |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_e3_graph_edit_distance_norm": 1.0, | |
| "eval_e3_has_attachment_point(s)": 0.9901016349977906, | |
| "eval_e3_heavy_atoms_difference": 0.46036235086168803, | |
| "eval_e3_heavy_atoms_difference_norm": 0.008622936653764582, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9901016349977906, | |
| "eval_has_all_attachment_points": 0.9880689350419797, | |
| "eval_has_three_substructures": 0.9981440565620857, | |
| "eval_heavy_atoms_difference": 3.860715863897481, | |
| "eval_heavy_atoms_difference_norm": 0.049434358555264034, | |
| "eval_linker_equal": 0.7879805567830314, | |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_linker_graph_edit_distance_norm": 1.0, | |
| "eval_linker_has_attachment_point(s)": 0.9946973044631021, | |
| "eval_linker_heavy_atoms_difference": 0.547945205479452, | |
| "eval_linker_heavy_atoms_difference_norm": 0.016672268873901653, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9946973044631021, | |
| "eval_loss": 0.3271462023258209, | |
| "eval_num_fragments": 2.998497569597879, | |
| "eval_poi_equal": 0.7714538223596995, | |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, | |
| "eval_poi_graph_edit_distance_norm": 1.0, | |
| "eval_poi_has_attachment_point(s)": 0.9708351745470615, | |
| "eval_poi_heavy_atoms_difference": 0.9135660627485639, | |
| "eval_poi_heavy_atoms_difference_norm": 0.02195151202596944, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9708351745470615, | |
| "eval_reassembly": 0.5670349094122846, | |
| "eval_reassembly_nostereo": 0.5946089262041537, | |
| "eval_runtime": 1538.8263, | |
| "eval_samples_per_second": 7.353, | |
| "eval_steps_per_second": 0.115, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.9598762704374724, | |
| "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": 8.729673191023411e+16, | |
| "train_batch_size": 128, | |
| "trial_name": "trial-number=10-learning_rate=7.6e-05-warmup_ratio=0.040-min_lr=0.000-factor=0.940", | |
| "trial_params": { | |
| "factor": 0.94, | |
| "learning_rate": 7.582125965096081e-05, | |
| "min_lr": 5.001256479531022e-11, | |
| "warmup_ratio": 0.04 | |
| } | |
| } | |