README.md

metadata

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}.

{
  "ind": {
    "train": 14804,
    "test": 5000
  },
  "ood": {
    "train": 5037,
    "test": 2810
  }
}