{
  "best_metric": 0.0,
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=12-learning_rate=2.2e-06-warmup_ratio=0.050-num_cycles=10.000/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": 4.174542427062988,
      "learning_rate": 1.5613799171014363e-06,
      "loss": 6.0021,
      "step": 500
    },
    {
      "epoch": 0.09863878477017163,
      "grad_norm": 1.8601213693618774,
      "learning_rate": 6.043608340530767e-07,
      "loss": 1.9802,
      "step": 1000
    },
    {
      "epoch": 0.14795817715525744,
      "grad_norm": 1.5528665781021118,
      "learning_rate": 1.7934007606188836e-06,
      "loss": 1.4405,
      "step": 1500
    },
    {
      "epoch": 0.19727756954034326,
      "grad_norm": 1.4923285245895386,
      "learning_rate": 2.134062284657905e-07,
      "loss": 1.2124,
      "step": 2000
    },
    {
      "epoch": 0.24659696192542907,
      "grad_norm": 1.4196209907531738,
      "learning_rate": 2.0966891974916694e-06,
      "loss": 1.1001,
      "step": 2500
    },
    {
      "epoch": 0.2959163543105149,
      "grad_norm": 1.3385555744171143,
      "learning_rate": 1.4611952262523042e-08,
      "loss": 0.9606,
      "step": 3000
    },
    {
      "epoch": 0.3452357466956007,
      "grad_norm": 1.3339844942092896,
      "learning_rate": 2.1799591909569794e-06,
      "loss": 0.8973,
      "step": 3500
    },
    {
      "epoch": 0.3945551390806865,
      "grad_norm": 1.3039367198944092,
      "learning_rate": 5.1486486192622186e-08,
      "loss": 0.7968,
      "step": 4000
    },
    {
      "epoch": 0.4438745314657723,
      "grad_norm": 1.4882336854934692,
      "learning_rate": 2.024986117163073e-06,
      "loss": 0.7516,
      "step": 4500
    },
    {
      "epoch": 0.49319392385085814,
      "grad_norm": 1.4356786012649536,
      "learning_rate": 3.159594019707261e-07,
      "loss": 0.6797,
      "step": 5000
    },
    {
      "epoch": 0.49319392385085814,
      "eval_all_ligands_equal": 0.0,
      "eval_e3_equal": 0.04021210782147592,
      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
      "eval_e3_graph_edit_distance_norm": 1.0,
      "eval_e3_has_attachment_point(s)": 0.9433495360141405,
      "eval_e3_heavy_atoms_difference": 1.9438798055678304,
      "eval_e3_heavy_atoms_difference_norm": 0.01739639034499783,
      "eval_e3_tanimoto_similarity": 0.0,
      "eval_e3_valid": 0.9433495360141405,
      "eval_has_all_attachment_points": 0.6479893946089262,
      "eval_has_three_substructures": 0.9459125055236411,
      "eval_heavy_atoms_difference": 65.59602297834732,
      "eval_heavy_atoms_difference_norm": 0.8529760282186839,
      "eval_linker_equal": 0.001237295625276182,
      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
      "eval_linker_graph_edit_distance_norm": 1.0,
      "eval_linker_has_attachment_point(s)": 0.9062306672558551,
      "eval_linker_heavy_atoms_difference": 9.314980114891737,
      "eval_linker_heavy_atoms_difference_norm": 0.47730779217018066,
      "eval_linker_tanimoto_similarity": 0.0,
      "eval_linker_valid": 0.9062306672558551,
      "eval_loss": 0.7388172745704651,
      "eval_num_fragments": 3.039416703490941,
      "eval_poi_equal": 0.00017675651789659743,
      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
      "eval_poi_graph_edit_distance_norm": 1.0,
      "eval_poi_has_attachment_point(s)": 0.2838709677419355,
      "eval_poi_heavy_atoms_difference": 26.241979673000444,
      "eval_poi_heavy_atoms_difference_norm": 0.8095363094685946,
      "eval_poi_tanimoto_similarity": 0.0,
      "eval_poi_valid": 0.2838709677419355,
      "eval_reassembly": 0.0,
      "eval_reassembly_nostereo": 0.0,
      "eval_runtime": 1458.6362,
      "eval_samples_per_second": 7.757,
      "eval_steps_per_second": 0.121,
      "eval_tanimoto_similarity": 0.0,
      "eval_valid": 0.2685815289438798,
      "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=2.2e-06-warmup_ratio=0.050-num_cycles=10.000",
  "trial_params": {
    "learning_rate": 2.182809124107808e-06,
    "num_cycles": 10.0,
    "warmup_ratio": 0.05
  }
}