Datasets:
| license: cc-by-4.0 | |
| tags: | |
| - chemistry | |
| - molecule-optimization | |
| configs: | |
| - config_name: ind | |
| data_files: | |
| - split: train | |
| path: ind/train.parquet | |
| - split: test | |
| path: ind/test.parquet | |
| - config_name: ood | |
| data_files: | |
| - split: train | |
| path: ood/train.parquet | |
| - split: test | |
| path: ood/test.parquet | |
| - config_name: all | |
| data_files: | |
| - split: train | |
| path: | |
| - ind/train.parquet | |
| - ood/train.parquet | |
| - split: test | |
| path: | |
| - ind/test.parquet | |
| - ood/test.parquet | |
| # MuMOInstruct, hub-native | |
| `NingLab/MuMOInstruct` (`f3ca492caaca6ecb33b1fcff65d882f10acc3297`), restricted to the paper's own IND/OOD evaluation split (the ten declared property combinations) and restructured into `ind`/`ood` subsets, with the unified columns `id`, `query`, `ground_truth`, `response`, `subtask` and `scoring_context` added beside every original one. `ground_truth` is the train split's own `target_smiles` and `response` its tagged form; both are blank for every test row, which upstream carries no target for -- the oracle scores the one candidate's property change against the source molecule, not a stored answer. See `scripts/datasets/README.md` in the AutoDataSci repository for what those columns mean. | |
| Row counts: {"train": 19841, "test": 7810}. | |
| ```json | |
| { | |
| "ind": { | |
| "train": 14804, | |
| "test": 5000 | |
| }, | |
| "ood": { | |
| "train": 5037, | |
| "test": 2810 | |
| } | |
| } | |
| ``` | |