| --- |
| license: cc-by-4.0 |
| pretty_name: RetroEnv-Curated |
| task_categories: [reinforcement-learning, text-generation] |
| tags: [chemistry, retrosynthesis, tool-use, rl-environment, openenv] |
| size_categories: [10K<n<100K] |
| configs: |
| - config_name: tasks |
| default: true |
| data_files: |
| - split: train |
| path: tasks-public/train.jsonl |
| - split: validation |
| path: tasks-public/validation.jsonl |
| - split: heldout |
| path: tasks-public/heldout.jsonl |
| - split: test |
| path: tasks-public/test.jsonl |
| - config_name: tasks_with_known_routes |
| data_files: |
| - split: train |
| path: tasks-private/train.jsonl |
| - split: validation |
| path: tasks-private/validation.jsonl |
| - split: heldout |
| path: tasks-private/heldout.jsonl |
| - split: test |
| path: tasks-private/test.jsonl |
| --- |
| |
| # RetroEnv-Curated |
|
|
| Four splits for training and evaluating retrosynthesis agents, cut from |
| [LiteFold/RetroEnv](https://huggingface.co/datasets/LiteFold/RetroEnv). Each task gives a target |
| molecule, a depth budget and optionally a constraint; the agent plans with tools and submits |
| synthesis trees whose every leaf must be in the frozen stock. A deterministic verifier judges |
| each step against the reaction library, never against a hidden answer. |
|
|
| This is the whole dataset. There are no alternative subsets to pick between. |
|
|
| | Split | Tasks | easy / medium / hard | Use | |
| |---|---:|---|---| |
| | `train` | 13,200 | 6812 / 5153 / 1235 | RL rollouts and SFT | |
| | `validation` | 150 | 50 / 50 / 50 | checkpoint selection during training | |
| | `heldout` | 300 | 100 / 100 / 100 | sealed final test; run once | |
| | `test` | 150 | 50 / 50 / 50 | the iteration board | |
|
|
| The four splits never share a task. Held-out targets share no patent, route molecule, reaction, |
| scaffold group or Tanimoto >= 0.90 near-duplicate with `train` or with each other, and library |
| reactions touching a held-out key are hidden from the agent's tools. Within a tier the draw is |
| spread over shortest-route depth and prefers a first reaction the tier has not used yet, so even |
| the 150-task splits cover the chemistry rather than one corner of it. |
|
|
| `train` carries 1,200 constraint variants on top of its standard tasks (`max_depth`, |
| `restricted_stock`, `forbidden_class`, `diversity`), because those rules are only learnable from |
| tasks that impose them. `train` is also the one split name that must not change: the environment |
| hides a task's own reactions and precedents from the tools only for tasks whose split is |
| `train`. |
|
|
| | Path | Contents | |
| |---|---| |
| | `tasks-public/` | what a policy may see | |
| | `tasks-private/` | the same tasks with hidden known routes and difficulty labels | |
| | `stocks/paroutes-archive-leaves.smi` | 102,915 building blocks | |
| | `library/` | corpus reactions, retro-templates, reagent whitelist | |
| | `manifest.json`, `checksums.json` | build provenance and SHA-256 | |
|
|
| ## Use |
|
|
| ```bash |
| hf download LiteFold/RetroEnv-Curated --repo-type dataset --local-dir RetroEnv-Curated |
| RETROENV_BENCHMARK_DIR=RetroEnv-Curated uv run uvicorn retroenv_openenv.server:app --port 8000 |
| ``` |
|
|
| Source: PaRoutes v2 (Genheden & Bjerrum, Zenodo 7341155, CC-BY-4.0), patent reactions from |
| USPTO. Known routes are public, so report results knowing a model may have seen them. |
|
|
