{
  "best_metric": 0.0007954043305346885,
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=9-learning_rate=9.1e-06-warmup_ratio=0.060-num_cycles=2.000/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": 1.2137389183044434,
      "learning_rate": 6.485415158644236e-06,
      "loss": 4.0282,
      "step": 500
    },
    {
      "epoch": 0.09863878477017163,
      "grad_norm": 1.1591671705245972,
      "learning_rate": 8.696880404100767e-06,
      "loss": 0.9571,
      "step": 1000
    },
    {
      "epoch": 0.14795817715525744,
      "grad_norm": 1.029789686203003,
      "learning_rate": 6.661127420343339e-06,
      "loss": 0.5544,
      "step": 1500
    },
    {
      "epoch": 0.19727756954034326,
      "grad_norm": 0.850726842880249,
      "learning_rate": 3.6907081620845236e-06,
      "loss": 0.4029,
      "step": 2000
    },
    {
      "epoch": 0.24659696192542907,
      "grad_norm": 0.7815483808517456,
      "learning_rate": 1.0904077142438307e-06,
      "loss": 0.344,
      "step": 2500
    },
    {
      "epoch": 0.2959163543105149,
      "grad_norm": 0.7994429469108582,
      "learning_rate": 2.4329323749923227e-09,
      "loss": 0.3272,
      "step": 3000
    },
    {
      "epoch": 0.3452357466956007,
      "grad_norm": 0.6483911275863647,
      "learning_rate": 9.046871508992705e-07,
      "loss": 0.324,
      "step": 3500
    },
    {
      "epoch": 0.3945551390806865,
      "grad_norm": 0.7451561689376831,
      "learning_rate": 3.4008465701163275e-06,
      "loss": 0.3126,
      "step": 4000
    },
    {
      "epoch": 0.4438745314657723,
      "grad_norm": 0.7703529000282288,
      "learning_rate": 6.394449277883536e-06,
      "loss": 0.275,
      "step": 4500
    },
    {
      "epoch": 0.49319392385085814,
      "grad_norm": 0.7554997205734253,
      "learning_rate": 8.570526637228443e-06,
      "loss": 0.227,
      "step": 5000
    },
    {
      "epoch": 0.49319392385085814,
      "eval_all_ligands_equal": 0.0007954043305346885,
      "eval_e3_equal": 0.25249668581528945,
      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
      "eval_e3_graph_edit_distance_norm": 1.0,
      "eval_e3_has_attachment_point(s)": 0.9908086610693769,
      "eval_e3_heavy_atoms_difference": -0.7966416261599647,
      "eval_e3_heavy_atoms_difference_norm": -0.051013294313420415,
      "eval_e3_tanimoto_similarity": 0.0,
      "eval_e3_valid": 0.9908086610693769,
      "eval_has_all_attachment_points": 0.9163057887759611,
      "eval_has_three_substructures": 0.9939902783915157,
      "eval_heavy_atoms_difference": 29.014847547503315,
      "eval_heavy_atoms_difference_norm": 0.37309160816080006,
      "eval_linker_equal": 0.005214317277949625,
      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
      "eval_linker_graph_edit_distance_norm": 1.0,
      "eval_linker_has_attachment_point(s)": 0.9834732655766681,
      "eval_linker_heavy_atoms_difference": 5.884312859036677,
      "eval_linker_heavy_atoms_difference_norm": 0.2615419739124622,
      "eval_linker_tanimoto_similarity": 0.0,
      "eval_linker_valid": 0.9834732655766681,
      "eval_loss": 0.38582322001457214,
      "eval_num_fragments": 2.996199734865223,
      "eval_poi_equal": 0.19885108263367213,
      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
      "eval_poi_graph_edit_distance_norm": 1.0,
      "eval_poi_has_attachment_point(s)": 0.7024304021210782,
      "eval_poi_heavy_atoms_difference": 10.862218294299602,
      "eval_poi_heavy_atoms_difference_norm": 0.3206912657702724,
      "eval_poi_tanimoto_similarity": 0.0,
      "eval_poi_valid": 0.7024304021210782,
      "eval_reassembly": 0.0008837825894829872,
      "eval_reassembly_nostereo": 0.0011489173663278833,
      "eval_runtime": 1435.9174,
      "eval_samples_per_second": 7.88,
      "eval_steps_per_second": 0.123,
      "eval_tanimoto_similarity": 0.0,
      "eval_valid": 0.695271763146266,
      "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=9-learning_rate=9.1e-06-warmup_ratio=0.060-num_cycles=2.000",
  "trial_params": {
    "learning_rate": 9.066610391784642e-06,
    "num_cycles": 2.0,
    "warmup_ratio": 0.060000000000000005
  }
}