{
  "best_metric": 0.001237295625276182,
  "best_model_checkpoint": "/mimer/NOBACKUP/groups/naiss2023-6-290/stefano/models//PROTAC-Splitter-EncoderDecoder-lr_reduce-opt25-rand-smiles/trial-number=20-learning_rate=2.5e-06-warmup_ratio=0.010-min_lr=0.000-factor=0.440/checkpoint-10000",
  "epoch": 0.9863878477017163,
  "eval_steps": 2500,
  "global_step": 10000,
  "is_hyper_param_search": true,
  "is_local_process_zero": true,
  "is_world_process_zero": true,
  "log_history": [
    {
      "epoch": 0.049319392385085814,
      "grad_norm": 1.696872353553772,
      "learning_rate": 2.457364779031449e-06,
      "loss": 3.0863,
      "step": 500
    },
    {
      "epoch": 0.09863878477017163,
      "grad_norm": 1.3597171306610107,
      "learning_rate": 2.457364779031449e-06,
      "loss": 1.2889,
      "step": 1000
    },
    {
      "epoch": 0.14795817715525744,
      "grad_norm": 1.2895184755325317,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.9841,
      "step": 1500
    },
    {
      "epoch": 0.19727756954034326,
      "grad_norm": 1.3098210096359253,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.8021,
      "step": 2000
    },
    {
      "epoch": 0.24659696192542907,
      "grad_norm": 1.335889220237732,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.6762,
      "step": 2500
    },
    {
      "epoch": 0.2959163543105149,
      "grad_norm": 1.3646761178970337,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.5867,
      "step": 3000
    },
    {
      "epoch": 0.3452357466956007,
      "grad_norm": 1.076676607131958,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.5147,
      "step": 3500
    },
    {
      "epoch": 0.3945551390806865,
      "grad_norm": 1.3067148923873901,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.4589,
      "step": 4000
    },
    {
      "epoch": 0.4438745314657723,
      "grad_norm": 1.1095086336135864,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.4094,
      "step": 4500
    },
    {
      "epoch": 0.49319392385085814,
      "grad_norm": 0.9933345317840576,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.3711,
      "step": 5000
    },
    {
      "epoch": 0.49319392385085814,
      "eval_all_ligands_equal": 8.837825894829872e-05,
      "eval_e3_equal": 0.12505523641184269,
      "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": -1.127529827662395,
      "eval_e3_heavy_atoms_difference_norm": -0.07319330834111164,
      "eval_e3_tanimoto_similarity": 0.0,
      "eval_e3_valid": 0.9908086610693769,
      "eval_has_all_attachment_points": 0.8904993371630578,
      "eval_has_three_substructures": 0.9921343349536014,
      "eval_heavy_atoms_difference": 39.393725143614674,
      "eval_heavy_atoms_difference_norm": 0.5032680394400146,
      "eval_linker_equal": 0.0027397260273972603,
      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
      "eval_linker_graph_edit_distance_norm": 1.0,
      "eval_linker_has_attachment_point(s)": 0.9836500220945648,
      "eval_linker_heavy_atoms_difference": 7.094476358815731,
      "eval_linker_heavy_atoms_difference_norm": 0.32585817993662086,
      "eval_linker_tanimoto_similarity": 0.0,
      "eval_linker_valid": 0.9836500220945648,
      "eval_loss": 0.4786160886287689,
      "eval_num_fragments": 2.99584622182943,
      "eval_poi_equal": 0.043216968625718076,
      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
      "eval_poi_graph_edit_distance_norm": 1.0,
      "eval_poi_has_attachment_point(s)": 0.5878038002651348,
      "eval_poi_heavy_atoms_difference": 16.118161732213874,
      "eval_poi_heavy_atoms_difference_norm": 0.4666094747986684,
      "eval_poi_tanimoto_similarity": 0.0,
      "eval_poi_valid": 0.5878038002651348,
      "eval_reassembly": 8.837825894829872e-05,
      "eval_reassembly_nostereo": 8.837825894829872e-05,
      "eval_runtime": 1462.6047,
      "eval_samples_per_second": 7.736,
      "eval_steps_per_second": 0.121,
      "eval_tanimoto_similarity": 0.0,
      "eval_valid": 0.5842686699072028,
      "step": 5000
    },
    {
      "epoch": 0.542513316235944,
      "grad_norm": 0.8289771676063538,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.3378,
      "step": 5500
    },
    {
      "epoch": 0.5918327086210298,
      "grad_norm": 0.7003989815711975,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.3089,
      "step": 6000
    },
    {
      "epoch": 0.6411521010061156,
      "grad_norm": 0.6727702021598816,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.2842,
      "step": 6500
    },
    {
      "epoch": 0.6904714933912014,
      "grad_norm": 0.7833530306816101,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.2632,
      "step": 7000
    },
    {
      "epoch": 0.7397908857762873,
      "grad_norm": 0.7773141264915466,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.2443,
      "step": 7500
    },
    {
      "epoch": 0.7397908857762873,
      "eval_all_ligands_equal": 0.0004418912947414936,
      "eval_e3_equal": 0.17649138311975254,
      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
      "eval_e3_graph_edit_distance_norm": 1.0,
      "eval_e3_has_attachment_point(s)": 0.9934600088378259,
      "eval_e3_heavy_atoms_difference": -1.3375165709235528,
      "eval_e3_heavy_atoms_difference_norm": -0.07457393774938072,
      "eval_e3_tanimoto_similarity": 0.0,
      "eval_e3_valid": 0.9934600088378259,
      "eval_has_all_attachment_points": 0.9241714538223597,
      "eval_has_three_substructures": 0.993813521873619,
      "eval_heavy_atoms_difference": 27.25240830755634,
      "eval_heavy_atoms_difference_norm": 0.34715387927765584,
      "eval_linker_equal": 0.005302695536897923,
      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
      "eval_linker_graph_edit_distance_norm": 1.0,
      "eval_linker_has_attachment_point(s)": 0.988775961113566,
      "eval_linker_heavy_atoms_difference": 5.33866548828988,
      "eval_linker_heavy_atoms_difference_norm": 0.21435829153892216,
      "eval_linker_tanimoto_similarity": 0.0,
      "eval_linker_valid": 0.988775961113566,
      "eval_loss": 0.39472100138664246,
      "eval_num_fragments": 2.996730004418913,
      "eval_poi_equal": 0.1438798055678303,
      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
      "eval_poi_graph_edit_distance_norm": 1.0,
      "eval_poi_has_attachment_point(s)": 0.7116217410517013,
      "eval_poi_heavy_atoms_difference": 10.704551480335837,
      "eval_poi_heavy_atoms_difference_norm": 0.3004134010347085,
      "eval_poi_tanimoto_similarity": 0.0,
      "eval_poi_valid": 0.7116217410517013,
      "eval_reassembly": 0.0004418912947414936,
      "eval_reassembly_nostereo": 0.0005302695536897924,
      "eval_runtime": 1538.6771,
      "eval_samples_per_second": 7.354,
      "eval_steps_per_second": 0.115,
      "eval_tanimoto_similarity": 0.0,
      "eval_valid": 0.7083517454706142,
      "step": 7500
    },
    {
      "epoch": 0.789110278161373,
      "grad_norm": 0.7031557559967041,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.2289,
      "step": 8000
    },
    {
      "epoch": 0.8384296705464589,
      "grad_norm": 0.9119330048561096,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.2145,
      "step": 8500
    },
    {
      "epoch": 0.8877490629315447,
      "grad_norm": 0.6348662376403809,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.2023,
      "step": 9000
    },
    {
      "epoch": 0.9370684553166305,
      "grad_norm": 0.7133551239967346,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.1907,
      "step": 9500
    },
    {
      "epoch": 0.9863878477017163,
      "grad_norm": 0.6641519069671631,
      "learning_rate": 2.457364779031449e-06,
      "loss": 0.1803,
      "step": 10000
    },
    {
      "epoch": 0.9863878477017163,
      "eval_all_ligands_equal": 0.001237295625276182,
      "eval_e3_equal": 0.24480777728678746,
      "eval_e3_graph_edit_distance": 9.999999999999999e+63,
      "eval_e3_graph_edit_distance_norm": 1.0,
      "eval_e3_has_attachment_point(s)": 0.9961997348652232,
      "eval_e3_heavy_atoms_difference": -1.1589924878479894,
      "eval_e3_heavy_atoms_difference_norm": -0.06403407688635102,
      "eval_e3_tanimoto_similarity": 0.0,
      "eval_e3_valid": 0.9961997348652232,
      "eval_has_all_attachment_points": 0.9451171011931065,
      "eval_has_three_substructures": 0.9966416261599647,
      "eval_heavy_atoms_difference": 19.57870083959346,
      "eval_heavy_atoms_difference_norm": 0.2496389281749851,
      "eval_linker_equal": 0.008484312859036678,
      "eval_linker_graph_edit_distance": 9.999999999999999e+63,
      "eval_linker_graph_edit_distance_norm": 1.0,
      "eval_linker_has_attachment_point(s)": 0.9920459566946531,
      "eval_linker_heavy_atoms_difference": 4.30181175430844,
      "eval_linker_heavy_atoms_difference_norm": 0.15502093327129704,
      "eval_linker_tanimoto_similarity": 0.0,
      "eval_linker_valid": 0.9920459566946531,
      "eval_loss": 0.3611539602279663,
      "eval_num_fragments": 2.997702165267344,
      "eval_poi_equal": 0.25046398585947854,
      "eval_poi_graph_edit_distance": 9.999999999999999e+63,
      "eval_poi_graph_edit_distance_norm": 1.0,
      "eval_poi_has_attachment_point(s)": 0.7995581087052585,
      "eval_poi_heavy_atoms_difference": 7.3194874060981,
      "eval_poi_heavy_atoms_difference_norm": 0.2074616357049555,
      "eval_poi_tanimoto_similarity": 0.0,
      "eval_poi_valid": 0.7995581087052585,
      "eval_reassembly": 0.0013256738842244808,
      "eval_reassembly_nostereo": 0.001855943437914273,
      "eval_runtime": 1533.0092,
      "eval_samples_per_second": 7.381,
      "eval_steps_per_second": 0.115,
      "eval_tanimoto_similarity": 0.0,
      "eval_valid": 0.7964648696420681,
      "step": 10000
    }
  ],
  "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": true
      },
      "attributes": {}
    }
  },
  "total_flos": 8.729673191023411e+16,
  "train_batch_size": 128,
  "trial_name": "trial-number=20-learning_rate=2.5e-06-warmup_ratio=0.010-min_lr=0.000-factor=0.440",
  "trial_params": {
    "factor": 0.44000000000000006,
    "learning_rate": 2.457364779031449e-06,
    "min_lr": 1.6526441786125923e-12,
    "warmup_ratio": 0.01
  }
}