| --- |
| license: cc-by-4.0 |
| pretty_name: RetroEnv-RL |
| 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: dev |
| path: tasks-public/dev.jsonl |
| - split: test_id |
| path: tasks-public/test_id.jsonl |
| - split: test_hard |
| path: tasks-public/test_hard.jsonl |
| - config_name: tasks_with_known_routes |
| data_files: |
| - split: train |
| path: tasks-private/train.jsonl |
| - split: dev |
| path: tasks-private/dev.jsonl |
| - split: test_id |
| path: tasks-private/test_id.jsonl |
| - split: test_hard |
| path: tasks-private/test_hard.jsonl |
| --- |
| |
| # RetroEnv-RL |
|
|
| Multistep retrosynthesis tasks for agentic RL. Each task gives a target molecule, a depth |
| budget (longest linear sequence) and optionally a constraint; the agent plans routes with |
| tools and submits synthesis trees whose every leaf must be in the frozen stock. A |
| deterministic verifier judges each step against a frozen reaction library (known |
| reactions and frequent rdchiral retro-templates), never against a hidden answer; known |
| routes only add a similarity bonus. |
|
|
| | Split | Targets | Tasks | Use | |
| |---|---:|---:|---| |
| | train | 70,028 | 75,224 | RL rollouts and SFT bootstrap | |
| | dev | 1,000 | 1,079 | checkpoint selection, reward calibration | |
| | test_id | 1,000 | 1,083 | unseen targets, training distribution | |
| | test_hard | 1,000 | 1,119 | longer, novel, convergent or rare chemistry | |
|
|
| Variants: `max_depth` (cap at the shortest known depth while the patent route is longer), |
| `restricted_stock` (building blocks of both known routes removed), `forbidden_class` (a |
| reaction class used by both known routes forbidden) and `diversity` (two or three routes |
| with different first disconnections). Every task ships a witness route proving it is |
| solvable under its constraint. |
|
|
| Held-out targets share no patent, route molecule, reaction, scaffold group or Tanimoto ≥ |
| 0.90 near-duplicate with train or with each other; library reactions touching any |
| held-out key are hidden from the agent's tools (`library/reactions.jsonl.gz`, `visible`). |
|
|
| | 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: every leaf of every PaRoutes route | |
| | `library/` | 343,665 corpus reactions, 28,619 retro-templates, reagent whitelist | |
| | `manifest.json`, `audit.json`, `checksums.json` | build provenance, leakage and solvability audit, SHA-256 | |
| | `runs/` | model evaluation episodes (full trajectories and scores) | |
|
|
| 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. |
|
|
