| { |
| "best_metric": 0.3802916482545294, |
| "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=14-learning_rate=3.5e-05-warmup_ratio=0.040-num_cycles=1.000/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": 1.0934492349624634, |
| "learning_rate": 2.5209540295945244e-05, |
| "loss": 2.6469, |
| "step": 500 |
| }, |
| { |
| "epoch": 0.09863878477017163, |
| "grad_norm": 0.8319031000137329, |
| "learning_rate": 3.487990219078287e-05, |
| "loss": 0.4237, |
| "step": 1000 |
| }, |
| { |
| "epoch": 0.14795817715525744, |
| "grad_norm": 0.5890763998031616, |
| "learning_rate": 3.272552148958062e-05, |
| "loss": 0.1634, |
| "step": 1500 |
| }, |
| { |
| "epoch": 0.19727756954034326, |
| "grad_norm": 0.4209933280944824, |
| "learning_rate": 2.8864268479814478e-05, |
| "loss": 0.0896, |
| "step": 2000 |
| }, |
| { |
| "epoch": 0.24659696192542907, |
| "grad_norm": 0.297393798828125, |
| "learning_rate": 2.3732493981763435e-05, |
| "loss": 0.0571, |
| "step": 2500 |
| }, |
| { |
| "epoch": 0.2959163543105149, |
| "grad_norm": 0.27099844813346863, |
| "learning_rate": 1.7910127361891612e-05, |
| "loss": 0.0419, |
| "step": 3000 |
| }, |
| { |
| "epoch": 0.3452357466956007, |
| "grad_norm": 0.2135707437992096, |
| "learning_rate": 1.20551401242989e-05, |
| "loss": 0.0323, |
| "step": 3500 |
| }, |
| { |
| "epoch": 0.3945551390806865, |
| "grad_norm": 0.22257240116596222, |
| "learning_rate": 6.829190149829874e-06, |
| "loss": 0.0274, |
| "step": 4000 |
| }, |
| { |
| "epoch": 0.4438745314657723, |
| "grad_norm": 0.23932363092899323, |
| "learning_rate": 2.822849346704189e-06, |
| "loss": 0.0242, |
| "step": 4500 |
| }, |
| { |
| "epoch": 0.49319392385085814, |
| "grad_norm": 0.1828487515449524, |
| "learning_rate": 4.888645541834838e-07, |
| "loss": 0.023, |
| "step": 5000 |
| }, |
| { |
| "epoch": 0.49319392385085814, |
| "eval_all_ligands_equal": 0.3802916482545294, |
| "eval_e3_equal": 0.7616438356164383, |
| "eval_e3_graph_edit_distance": 9.999999999999999e+63, |
| "eval_e3_graph_edit_distance_norm": 1.0, |
| "eval_e3_has_attachment_point(s)": 0.993194874060981, |
| "eval_e3_heavy_atoms_difference": 0.16783031374281926, |
| "eval_e3_heavy_atoms_difference_norm": -0.0030251272862322418, |
| "eval_e3_tanimoto_similarity": 0.0, |
| "eval_e3_valid": 0.993194874060981, |
| "eval_has_all_attachment_points": 0.9793194874060981, |
| "eval_has_three_substructures": 0.9988510826336722, |
| "eval_heavy_atoms_difference": 7.607865665046399, |
| "eval_heavy_atoms_difference_norm": 0.1017810445617049, |
| "eval_linker_equal": 0.5477684489615554, |
| "eval_linker_graph_edit_distance": 9.999999999999999e+63, |
| "eval_linker_graph_edit_distance_norm": 1.0, |
| "eval_linker_has_attachment_point(s)": 0.9951391957578436, |
| "eval_linker_heavy_atoms_difference": 0.5447635881573133, |
| "eval_linker_heavy_atoms_difference_norm": 0.0015117630138471627, |
| "eval_linker_tanimoto_similarity": 0.0, |
| "eval_linker_valid": 0.9951391957578436, |
| "eval_loss": 0.2833138108253479, |
| "eval_num_fragments": 3.000353513035793, |
| "eval_poi_equal": 0.7028722934158197, |
| "eval_poi_graph_edit_distance": 9.999999999999999e+63, |
| "eval_poi_graph_edit_distance_norm": 1.0, |
| "eval_poi_has_attachment_point(s)": 0.9144498453380469, |
| "eval_poi_heavy_atoms_difference": 2.439946973044631, |
| "eval_poi_heavy_atoms_difference_norm": 0.0796284265989636, |
| "eval_poi_tanimoto_similarity": 0.0, |
| "eval_poi_valid": 0.9144498453380469, |
| "eval_reassembly": 0.3852408307556341, |
| "eval_reassembly_nostereo": 0.4114891736632788, |
| "eval_runtime": 1513.2312, |
| "eval_samples_per_second": 7.477, |
| "eval_steps_per_second": 0.117, |
| "eval_tanimoto_similarity": 0.0, |
| "eval_valid": 0.9066725585505966, |
| "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=14-learning_rate=3.5e-05-warmup_ratio=0.040-num_cycles=1.000", |
| "trial_params": { |
| "learning_rate": 3.524293733373145e-05, |
| "num_cycles": 1.0, |
| "warmup_ratio": 0.04 |
| } |
| } |
|
|
