| { |
| "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 |
| } |
| } |
|
|
