ribesstefano's picture
Training in progress, step 5000, checkpoint
18654df verified
raw
history blame
4.98 kB
{
"best_metric": 0.014670790985417587,
"best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25/trial-number=12-learning_rate=7.4e-06-warmup_ratio=0.030-min_lr=0.000-factor=0.930/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": 1.1744908094406128,
"learning_rate": 7.392845746133611e-06,
"loss": 1.9933,
"step": 500
},
{
"epoch": 0.09863878477017163,
"grad_norm": 1.0896804332733154,
"learning_rate": 7.392845746133611e-06,
"loss": 0.7405,
"step": 1000
},
{
"epoch": 0.14795817715525744,
"grad_norm": 0.9823786616325378,
"learning_rate": 7.392845746133611e-06,
"loss": 0.492,
"step": 1500
},
{
"epoch": 0.19727756954034326,
"grad_norm": 0.9321771264076233,
"learning_rate": 7.392845746133611e-06,
"loss": 0.3598,
"step": 2000
},
{
"epoch": 0.24659696192542907,
"grad_norm": 0.9124600887298584,
"learning_rate": 7.392845746133611e-06,
"loss": 0.2774,
"step": 2500
},
{
"epoch": 0.2959163543105149,
"grad_norm": 0.7268500328063965,
"learning_rate": 7.392845746133611e-06,
"loss": 0.2236,
"step": 3000
},
{
"epoch": 0.3452357466956007,
"grad_norm": 0.4115571081638336,
"learning_rate": 7.392845746133611e-06,
"loss": 0.185,
"step": 3500
},
{
"epoch": 0.3945551390806865,
"grad_norm": 0.5712406039237976,
"learning_rate": 7.392845746133611e-06,
"loss": 0.1587,
"step": 4000
},
{
"epoch": 0.4438745314657723,
"grad_norm": 0.49448713660240173,
"learning_rate": 7.392845746133611e-06,
"loss": 0.1374,
"step": 4500
},
{
"epoch": 0.49319392385085814,
"grad_norm": 0.4770694375038147,
"learning_rate": 7.392845746133611e-06,
"loss": 0.1204,
"step": 5000
},
{
"epoch": 0.49319392385085814,
"eval_all_ligands_equal": 0.014670790985417587,
"eval_e3_equal": 0.4694653115333628,
"eval_e3_graph_edit_distance": 9.999999999999999e+63,
"eval_e3_graph_edit_distance_norm": 1.0,
"eval_e3_has_attachment_point(s)": 0.9965532479010164,
"eval_e3_heavy_atoms_difference": -0.54909412284578,
"eval_e3_heavy_atoms_difference_norm": -0.03696717892690007,
"eval_e3_tanimoto_similarity": 0.0,
"eval_e3_valid": 0.9965532479010164,
"eval_has_all_attachment_points": 0.9708351745470615,
"eval_has_three_substructures": 0.997348652231551,
"eval_heavy_atoms_difference": 13.469553689792312,
"eval_heavy_atoms_difference_norm": 0.17544293470078143,
"eval_linker_equal": 0.03588157313300928,
"eval_linker_graph_edit_distance": 9.999999999999999e+63,
"eval_linker_graph_edit_distance_norm": 1.0,
"eval_linker_has_attachment_point(s)": 0.9908086610693769,
"eval_linker_heavy_atoms_difference": 3.279628811312417,
"eval_linker_heavy_atoms_difference_norm": 0.12970442523287076,
"eval_linker_tanimoto_similarity": 0.0,
"eval_linker_valid": 0.9908086610693769,
"eval_loss": 0.3284246027469635,
"eval_num_fragments": 2.9978789217852406,
"eval_poi_equal": 0.46981882456915597,
"eval_poi_graph_edit_distance": 9.999999999999999e+63,
"eval_poi_graph_edit_distance_norm": 1.0,
"eval_poi_has_attachment_point(s)": 0.8617764030048608,
"eval_poi_heavy_atoms_difference": 4.413610251878038,
"eval_poi_heavy_atoms_difference_norm": 0.1345314085241158,
"eval_poi_tanimoto_similarity": 0.0,
"eval_poi_valid": 0.8617764030048608,
"eval_reassembly": 0.014935925762262483,
"eval_reassembly_nostereo": 0.01864781263809103,
"eval_runtime": 1510.5239,
"eval_samples_per_second": 7.491,
"eval_steps_per_second": 0.117,
"eval_tanimoto_similarity": 0.0,
"eval_valid": 0.8566504639858595,
"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=12-learning_rate=7.4e-06-warmup_ratio=0.030-min_lr=0.000-factor=0.930",
"trial_params": {
"factor": 0.93,
"learning_rate": 7.392845746133611e-06,
"min_lr": 9.986795785570395e-09,
"warmup_ratio": 0.03
}
}