PROTAC-Splitter-EncoderDecoder-lr_reduce-rand-smiles-train-0.75
/
last-checkpoint
/trainer_state.json
| { | |
| "best_metric": 0.5946352691218131, | |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-rand-smiles-train-0.75/checkpoint-100000", | |
| "epoch": 13.150973172014728, | |
| "eval_steps": 20000, | |
| "global_step": 100000, | |
| "is_hyper_param_search": false, | |
| "is_local_process_zero": true, | |
| "is_world_process_zero": true, | |
| "log_history": [ | |
| { | |
| "epoch": 0.6575486586007364, | |
| "grad_norm": 0.15089617669582367, | |
| "learning_rate": 5e-05, | |
| "loss": 0.1368, | |
| "step": 5000 | |
| }, | |
| { | |
| "epoch": 1.3150973172014728, | |
| "grad_norm": 0.09447085857391357, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0059, | |
| "step": 10000 | |
| }, | |
| { | |
| "epoch": 1.9726459758022092, | |
| "grad_norm": 0.0655640959739685, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0032, | |
| "step": 15000 | |
| }, | |
| { | |
| "epoch": 2.6301946344029457, | |
| "grad_norm": 0.0398428849875927, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0022, | |
| "step": 20000 | |
| }, | |
| { | |
| "epoch": 3.2877432930036825, | |
| "grad_norm": 0.03226898983120918, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0017, | |
| "step": 25000 | |
| }, | |
| { | |
| "epoch": 3.9452919516044185, | |
| "grad_norm": 0.027553141117095947, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0014, | |
| "step": 30000 | |
| }, | |
| { | |
| "epoch": 4.602840610205155, | |
| "grad_norm": 0.033046554774045944, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0012, | |
| "step": 35000 | |
| }, | |
| { | |
| "epoch": 5.260389268805891, | |
| "grad_norm": 0.05404861643910408, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0011, | |
| "step": 40000 | |
| }, | |
| { | |
| "epoch": 5.917937927406628, | |
| "grad_norm": 0.03355633094906807, | |
| "learning_rate": 5e-05, | |
| "loss": 0.001, | |
| "step": 45000 | |
| }, | |
| { | |
| "epoch": 6.575486586007365, | |
| "grad_norm": 0.029502825811505318, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0009, | |
| "step": 50000 | |
| }, | |
| { | |
| "epoch": 7.233035244608101, | |
| "grad_norm": 0.03313542529940605, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0008, | |
| "step": 55000 | |
| }, | |
| { | |
| "epoch": 7.890583903208837, | |
| "grad_norm": 0.020021334290504456, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0008, | |
| "step": 60000 | |
| }, | |
| { | |
| "epoch": 8.548132561809574, | |
| "grad_norm": 0.008909576572477818, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0008, | |
| "step": 65000 | |
| }, | |
| { | |
| "epoch": 9.20568122041031, | |
| "grad_norm": 0.03536743298172951, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0007, | |
| "step": 70000 | |
| }, | |
| { | |
| "epoch": 9.863229879011048, | |
| "grad_norm": 0.032457005232572556, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0007, | |
| "step": 75000 | |
| }, | |
| { | |
| "epoch": 10.520778537611783, | |
| "grad_norm": 0.03012124076485634, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0006, | |
| "step": 80000 | |
| }, | |
| { | |
| "epoch": 10.520778537611783, | |
| "eval_all_ligands_equal": 0.58967776203966, | |
| "eval_e3_equal": 0.8233888101983002, | |
| "eval_e3_graph_edit_distance": Infinity, | |
| "eval_e3_graph_edit_distance_norm": Infinity, | |
| "eval_e3_has_attachment_point(s)": 0.9907046742209632, | |
| "eval_e3_heavy_atoms_difference": 0.23973087818696884, | |
| "eval_e3_heavy_atoms_difference_norm": 0.00245870041964951, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9907046742209632, | |
| "eval_has_all_attachment_points": 0.9910587818696884, | |
| "eval_has_three_substructures": 0.9999114730878187, | |
| "eval_heavy_atoms_difference": 5.737960339943343, | |
| "eval_heavy_atoms_difference_norm": 0.07681792432047847, | |
| "eval_linker_equal": 0.8418024079320113, | |
| "eval_linker_graph_edit_distance": 2.036118980169971e+61, | |
| "eval_linker_graph_edit_distance_norm": Infinity, | |
| "eval_linker_has_attachment_point(s)": 0.99796388101983, | |
| "eval_linker_heavy_atoms_difference": 0.24318342776203966, | |
| "eval_linker_heavy_atoms_difference_norm": 0.0017717587741049906, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.99796388101983, | |
| "eval_loss": 0.35464006662368774, | |
| "eval_num_fragments": 2.9999114730878187, | |
| "eval_poi_equal": 0.7881550991501416, | |
| "eval_poi_graph_edit_distance": Infinity, | |
| "eval_poi_graph_edit_distance_norm": Infinity, | |
| "eval_poi_has_attachment_point(s)": 0.9406869688385269, | |
| "eval_poi_heavy_atoms_difference": 1.742121104815864, | |
| "eval_poi_heavy_atoms_difference_norm": 0.05507914134558919, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9406869688385269, | |
| "eval_reassembly": 0.5964943342776204, | |
| "eval_reassembly_nostereo": 0.6277443342776204, | |
| "eval_runtime": 2335.5636, | |
| "eval_samples_per_second": 4.837, | |
| "eval_steps_per_second": 0.076, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.9300637393767706, | |
| "step": 80000 | |
| }, | |
| { | |
| "epoch": 11.17832719621252, | |
| "grad_norm": 0.012910183519124985, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0006, | |
| "step": 85000 | |
| }, | |
| { | |
| "epoch": 11.835875854813256, | |
| "grad_norm": 0.018773123621940613, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0006, | |
| "step": 90000 | |
| }, | |
| { | |
| "epoch": 12.493424513413993, | |
| "grad_norm": 0.03847852721810341, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0006, | |
| "step": 95000 | |
| }, | |
| { | |
| "epoch": 13.150973172014728, | |
| "grad_norm": 0.018241887912154198, | |
| "learning_rate": 5e-05, | |
| "loss": 0.0006, | |
| "step": 100000 | |
| }, | |
| { | |
| "epoch": 13.150973172014728, | |
| "eval_all_ligands_equal": 0.5946352691218131, | |
| "eval_e3_equal": 0.8238314447592068, | |
| "eval_e3_graph_edit_distance": Infinity, | |
| "eval_e3_graph_edit_distance_norm": Infinity, | |
| "eval_e3_has_attachment_point(s)": 0.9859242209631728, | |
| "eval_e3_heavy_atoms_difference": 0.544971671388102, | |
| "eval_e3_heavy_atoms_difference_norm": 0.013865198436419776, | |
| "eval_e3_tanimoto_similarity": 0.0, | |
| "eval_e3_valid": 0.9859242209631728, | |
| "eval_has_all_attachment_points": 0.9914128895184136, | |
| "eval_has_three_substructures": 0.9995573654390935, | |
| "eval_heavy_atoms_difference": 5.514606940509915, | |
| "eval_heavy_atoms_difference_norm": 0.07334916512795388, | |
| "eval_linker_equal": 0.8442811614730878, | |
| "eval_linker_graph_edit_distance": 1.593484419263456e+61, | |
| "eval_linker_graph_edit_distance_norm": Infinity, | |
| "eval_linker_has_attachment_point(s)": 0.9984065155807366, | |
| "eval_linker_heavy_atoms_difference": 0.23406515580736545, | |
| "eval_linker_heavy_atoms_difference_norm": 0.003359048950156126, | |
| "eval_linker_tanimoto_similarity": 0.0, | |
| "eval_linker_valid": 0.9984065155807366, | |
| "eval_loss": 0.35622870922088623, | |
| "eval_num_fragments": 2.9995573654390935, | |
| "eval_poi_equal": 0.7947060906515581, | |
| "eval_poi_graph_edit_distance": Infinity, | |
| "eval_poi_graph_edit_distance_norm": Infinity, | |
| "eval_poi_has_attachment_point(s)": 0.9498937677053825, | |
| "eval_poi_heavy_atoms_difference": 1.5246104815864023, | |
| "eval_poi_heavy_atoms_difference_norm": 0.049952225343641146, | |
| "eval_poi_tanimoto_similarity": 0.0, | |
| "eval_poi_valid": 0.9498937677053825, | |
| "eval_reassembly": 0.6020715297450425, | |
| "eval_reassembly_nostereo": 0.6351805949008499, | |
| "eval_runtime": 2434.0474, | |
| "eval_samples_per_second": 4.641, | |
| "eval_steps_per_second": 0.073, | |
| "eval_tanimoto_similarity": 0.0, | |
| "eval_valid": 0.9361720963172805, | |
| "step": 100000 | |
| } | |
| ], | |
| "logging_steps": 5000, | |
| "max_steps": 100000, | |
| "num_input_tokens_seen": 0, | |
| "num_train_epochs": 14, | |
| "save_steps": 20000, | |
| "stateful_callbacks": { | |
| "TrainerControl": { | |
| "args": { | |
| "should_epoch_stop": false, | |
| "should_evaluate": false, | |
| "should_log": false, | |
| "should_save": true, | |
| "should_training_stop": true | |
| }, | |
| "attributes": {} | |
| } | |
| }, | |
| "total_flos": 8.693907948129274e+17, | |
| "train_batch_size": 128, | |
| "trial_name": null, | |
| "trial_params": null | |
| } | |