| --- |
| license: cc-by-4.0 |
| language: [en] |
| pretty_name: DMPKBench |
| tags: [dmpk, admet, pharmacokinetics, pk, chemistry, benchmark, qa] |
| configs: |
| - config_name: ADMET-MPO |
| data_files: |
| - {split: train, path: ADMET-MPO/train.parquet} |
| - {split: val, path: ADMET-MPO/val.parquet} |
| - {split: test, path: ADMET-MPO/test.parquet} |
| - config_name: pk-interpretation |
| data_files: |
| - {split: train, path: pk-interpretation/train.parquet} |
| - {split: val, path: pk-interpretation/val.parquet} |
| - {split: test, path: pk-interpretation/test.parquet} |
| --- |
| |
| # DMPKBench |
|
|
| Edison packaging of the public [DMPKBench](https://github.com/GHDDI-AILab/DMPKBench) subsets for agent evaluation. |
|
|
| Two Hugging Face configs (subsets), each with `train` / `val` / `test` splits at ≈70/15/15 (seeded shuffle, seed=42; remainder assigned to `train`): |
|
|
| | subset | train | val | test | total | |
| |---|--:|--:|--:|--:| |
| | `ADMET-MPO` | 456 | 97 | 97 | 650 | |
| | `pk-interpretation` | 71 | 14 | 14 | 99 | |
|
|
| ## Subsets |
|
|
| ### `ADMET-MPO` |
| Multiple-choice ADMET/MPO compound-selection questions from [`ADMET-MPO.json`](https://github.com/GHDDI-AILab/DMPKBench/blob/main/public%20subset/ADMET-MPO.json). |
| Each row asks which of four SMILES is most consistent with a public experimental assay outcome. |
| Graded with a single `answer` rubric criterion (correct option / SMILES). |
| `params` stores JSON `domain`, `answer`, `answer_smiles`, and `source_id`. |
|
|
| ### `pk-interpretation` |
| Open-answer PK curve interpretation questions derived from [`Result_Interpretation.json`](https://github.com/GHDDI-AILab/DMPKBench/blob/main/public%20subset/Result_Interpretation.json). |
| Options are hidden; agents must answer directly and explain using the provided PK data. |
| Graded with two rubric criteria (`answer`, `explanation`). |
|
|
| ## Schema (one row per question) |
|
|
| | column | notes | |
| |---|---| |
| | `uuid` | stable primary key | |
| | `question_id` | `dmpkbench_admet_mpo_<id>` or `dmpkbench_result_interp_<id>` | |
| | `provenance` | `DMPKBench` | |
| | `task_type` | `QA` | |
| | `grader_type` | `rubric` | |
| | `question` | full self-contained prompt | |
| | `input_files` / `data_storage_uris` | unused (empty) | |
| | `reference_file` / `reference_storage_uris` | unused (empty) | |
| | `params` | optional JSON (ADMET domain / gold letter / SMILES) | |
| | `rubric` | LLM-judge criteria | |
|
|
| ## Load |
|
|
| ```python |
| from datasets import load_dataset |
| |
| admet = load_dataset("EdisonScientific/DMPKBench", "ADMET-MPO", split="test") |
| pk = load_dataset("EdisonScientific/DMPKBench", "pk-interpretation", split="test") |
| ``` |
|
|
