| dataset_info: | |
| features: | |
| - name: smiles | |
| dtype: large_string | |
| - name: zinc_id | |
| dtype: int64 | |
| - name: SELFIES | |
| dtype: string | |
| splits: | |
| - name: train | |
| num_bytes: 393170565049 | |
| num_examples: 1538340669 | |
| - name: val | |
| num_bytes: 47753116448 | |
| num_examples: 192292584 | |
| - name: test | |
| num_bytes: 46114402425 | |
| num_examples: 192292584 | |
| download_size: 174349539018 | |
| dataset_size: 487038083922 | |
| configs: | |
| - config_name: default | |
| data_files: | |
| - split: train | |
| path: data/train-* | |
| - split: val | |
| path: data/val-* | |
| - split: test | |
| path: data/test-* | |
| license: mit | |
| tags: | |
| - chemistry | |
| - biology | |
| - medical | |
| size_categories: | |
| - 1B<n<10B | |
| [ZINC20](https://zinc20.docking.org/) Dataset with [SELFIES](https://arxiv.org/abs/1905.13741) added. Any smile that could not be successfully converted was dropped from the dataset. | |
| Every tranch was downloaded, this is not the ~1B example ML subset from https://files.docking.org/zinc20-ML/. | |
| The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test. | |
| A file vocab.csv is in the root of the reposity that contains all of the SELFIES tokens found in the data, with [START], [STOP], and [PAD] added. |