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{
  "dataset": "GuacaMol v1 distribution-learning benchmark",
  "upstream": "https://github.com/BenevolentAI/guacamol",
  "license": "ChEMBL CC BY-SA 3.0",
  "representation": "canonical-smiles-reduced-character-v1-empirical-length",
  "sequence_length": 100,
  "smiles_alphabet": [
    "#",
    "%",
    "(",
    ")",
    "+",
    "-",
    ".",
    "0",
    "1",
    "2",
    "3",
    "4",
    "5",
    "6",
    "7",
    "8",
    "9",
    "=",
    "A",
    "B",
    "C",
    "F",
    "H",
    "I",
    "N",
    "O",
    "P",
    "S",
    "X",
    "Y",
    "Z",
    "[",
    "]",
    "b",
    "c",
    "n",
    "o",
    "p",
    "s",
    "@",
    "R",
    "/",
    "\\",
    "E"
  ],
  "multi_character_reductions": {
    "Br": "Y",
    "Cl": "X",
    "Si": "A",
    "Se": "Z",
    "@@": "R",
    "se": "E"
  },
  "length_model": null,
  "sampling_lengths": "empirical training distribution",
  "splits": {
    "train": {
      "examples": 1273104,
      "unique": 1273104,
      "minimum_smiles_characters": 1,
      "maximum_smiles_characters": 100,
      "minimum_reduced_characters": 1,
      "maximum_reduced_characters": 100,
      "mean_reduced_characters": 47.29526181678794,
      "source_url": "https://ndownloader.figshare.com/files/13612760",
      "source_md5": "05ad85d871958a05c02ab51a4fde8530"
    },
    "validation": {
      "examples": 79568,
      "unique": 79568,
      "minimum_smiles_characters": 5,
      "maximum_smiles_characters": 100,
      "minimum_reduced_characters": 5,
      "maximum_reduced_characters": 100,
      "mean_reduced_characters": 47.21912075206113,
      "source_url": "https://ndownloader.figshare.com/files/13612766",
      "source_md5": "e53db4bff7dc4784123ae6df72e3b1f0"
    },
    "test": {
      "examples": 238706,
      "unique": 238706,
      "minimum_smiles_characters": 3,
      "maximum_smiles_characters": 100,
      "minimum_reduced_characters": 3,
      "maximum_reduced_characters": 100,
      "mean_reduced_characters": 47.272288924451,
      "source_url": "https://ndownloader.figshare.com/files/13612757",
      "source_md5": "677b757ccec4809febd83850b43e1616"
    }
  },
  "exact_split_overlaps": {
    "train_validation": 0,
    "train_test": 0,
    "validation_test": 0
  }
}