{
  "best_metric": 8.837825894829872e-05,
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_cosine-opt25/trial-number=13-learning_rate=4.2e-06-warmup_ratio=0.100-num_cycles=6.500/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": 2.3850045204162598,
      "learning_rate": 2.989305882911821e-06,
      "loss": 5.0844,
      "step": 500
    },
    {
      "epoch": 0.09863878477017163,
      "grad_norm": 1.3937734365463257,
      "learning_rate": 2.60466910705453e-06,
      "loss": 1.378,
      "step": 1000
    },
    {
      "epoch": 0.14795817715525744,
      "grad_norm": 1.3762049674987793,
      "learning_rate": 1.4566522299079576e-07,
      "loss": 1.0026,
      "step": 1500
    },
    {
      "epoch": 0.19727756954034326,
      "grad_norm": 1.3970109224319458,
      "learning_rate": 3.848142336404206e-06,
      "loss": 0.9337,
      "step": 2000
    },
    {
      "epoch": 0.24659696192542907,
      "grad_norm": 1.310513973236084,
      "learning_rate": 1.9763030136461577e-06,
      "loss": 0.7344,
      "step": 2500
    },
    {
      "epoch": 0.2959163543105149,
      "grad_norm": 1.279549479484558,
      "learning_rate": 4.633445297631418e-07,
      "loss": 0.6374,
      "step": 3000
    },
    {
      "epoch": 0.3452357466956007,
      "grad_norm": 1.3507317304611206,
      "learning_rate": 4.104914163179973e-06,
      "loss": 0.6003,
      "step": 3500
    },
    {
      "epoch": 0.3945551390806865,
      "grad_norm": 1.0677459239959717,
      "learning_rate": 1.3582738363327274e-06,
      "loss": 0.5024,
      "step": 4000
    },
    {
      "epoch": 0.4438745314657723,
      "grad_norm": 1.069346308708191,
      "learning_rate": 9.294907338615516e-07,
      "loss": 0.4581,
      "step": 4500
    },
    {
      "epoch": 0.49319392385085814,
      "grad_norm": 1.2829123735427856,
      "learning_rate": 4.177685109431936e-06,
      "loss": 0.4336,
      "step": 5000
    },
    {
      "epoch": 0.49319392385085814,
      "eval_all_ligands_equal": 8.837825894829872e-05,
      "eval_e3_equal": 0.11179849756959788,
      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
      "eval_e3_graph_edit_distance_norm": 1.0,
      "eval_e3_has_attachment_point(s)": 0.983738400353513,
      "eval_e3_heavy_atoms_difference": -0.5517454706142289,
      "eval_e3_heavy_atoms_difference_norm": -0.052895150883789134,
      "eval_e3_tanimoto_similarity": 0.0,
      "eval_e3_valid": 0.983738400353513,
      "eval_has_all_attachment_points": 0.848519664162616,
      "eval_has_three_substructures": 0.986389748121962,
      "eval_heavy_atoms_difference": 47.190366769774634,
      "eval_heavy_atoms_difference_norm": 0.6028372354818079,
      "eval_linker_equal": 0.002209456473707468,
      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
      "eval_linker_graph_edit_distance_norm": 1.0,
      "eval_linker_has_attachment_point(s)": 0.9752540874944764,
      "eval_linker_heavy_atoms_difference": 7.183826778612461,
      "eval_linker_heavy_atoms_difference_norm": 0.3251208261071983,
      "eval_linker_tanimoto_similarity": 0.0,
      "eval_linker_valid": 0.9752540874944764,
      "eval_loss": 0.5234163999557495,
      "eval_num_fragments": 2.9943437914273088,
      "eval_poi_equal": 0.02492266902342024,
      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
      "eval_poi_graph_edit_distance_norm": 1.0,
      "eval_poi_has_attachment_point(s)": 0.48519664162615994,
      "eval_poi_heavy_atoms_difference": 19.781528943879806,
      "eval_poi_heavy_atoms_difference_norm": 0.5782018706950223,
      "eval_poi_tanimoto_similarity": 0.0,
      "eval_poi_valid": 0.48519664162615994,
      "eval_reassembly": 8.837825894829872e-05,
      "eval_reassembly_nostereo": 8.837825894829872e-05,
      "eval_runtime": 1459.5769,
      "eval_samples_per_second": 7.752,
      "eval_steps_per_second": 0.121,
      "eval_tanimoto_similarity": 0.0,
      "eval_valid": 0.47971718957136544,
      "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=13-learning_rate=4.2e-06-warmup_ratio=0.100-num_cycles=6.500",
  "trial_params": {
    "learning_rate": 4.179049624310726e-06,
    "num_cycles": 6.5,
    "warmup_ratio": 0.09999999999999999
  }
}