File size: 2,923 Bytes
573a7c7 a8f4fd7 573a7c7 a8f4fd7 573a7c7 a8f4fd7 573a7c7 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 | ---
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.
|