{
  "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
  }
}