| | --- |
| | dataset_info: |
| | features: |
| | - name: id |
| | dtype: int64 |
| | - name: molecules |
| | struct: |
| | - name: selfies |
| | sequence: string |
| | - name: smiles |
| | sequence: string |
| | - name: messages |
| | list: |
| | - name: content |
| | dtype: string |
| | - name: role |
| | dtype: string |
| | - name: ground_truth |
| | dtype: string |
| | splits: |
| | - name: train |
| | num_bytes: 72083085 |
| | num_examples: 70988 |
| | - name: dev |
| | num_bytes: 7822847 |
| | num_examples: 7694 |
| | - name: test |
| | num_bytes: 7964807 |
| | num_examples: 7793 |
| | download_size: 13186858 |
| | dataset_size: 87870739 |
| | configs: |
| | - config_name: default |
| | data_files: |
| | - split: train |
| | path: data/train-* |
| | - split: dev |
| | path: data/dev-* |
| | - split: test |
| | path: data/test-* |
| | --- |
| | |
| | Reaction Condition Prediction Dataset (Solvent Prediction) |
| | - molecule representation format: 1D SMILES |
| | - will further encode into 2D graph features |
| | |
| | For Detail, refer to *PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes*: https://arxiv.org/pdf/2406.13193 |
