IUPACNames is an environment for evaluating bidirectional chemistry nomenclature and structure representation tasks. It contains 2,400 compounds with tasks for converting between IUPAC chemical names and SMILES (Simplified Molecular Input Line Entry System) representations, sourced from PubChem.
- IUPAC nomenclature to SMILES conversion
- SMILES to IUPAC nomenclature conversion
- Chemical structure understanding
- Equivalent representation recognition
Agents are given a standard environment with no sandbox or file system access.
MIT.
There are four splits in this environment:
- iupac2smiles_train: 1,000 tasks
- iupac2smiles_test: 200 tasks
- smiles2iupac_train: 1,000 tasks
- smiles2iupac_test: 200 tasks
All compounds are sourced from PubChem with non-overlapping CIDs across task types.
This is a single-turn environment with two validation strategies:
SMILES Validation (Deterministic): Uses RDKit for canonicalization, handling equivalent representations (e.g., c1ccccc1 equals C1=CC=CC=C1 for benzene).
IUPAC Validation (LLM Grader): Uses gpt-5-mini for flexible name matching, handling nomenclature variations (e.g., "propan-1-ol" equals "1-propanol").
Reward is binary: 1.0 if correct, 0.0 if incorrect.
Data consists of JSON files containing compounds sourced from PubChem via their PUG-REST API. Each task includes a question, compound identifier, and answer data. Data is stored on the OpenReward platform.
| Tool | Description |
|---|---|
submit_answer |
Submit SMILES string or IUPAC name. Ends the episode. |
Single-turn. The agent reads the chemistry question and submits one answer.
[Put environment difficulty here]
OpenAI API key required for IUPAC name grading. Pass via secrets={"openai_api_key": "..."}.
Agents in IUPACNames convert between chemical representations in a standard environment. The environment does not present direct safety risks.
@software{iupacnames2025,
title={IUPACNames: Chemistry Nomenclature Environment for OpenReward},
author={{General Reasoning Inc. Team}},
year={2025},
url={https://www.openreward.ai/GeneralReasoning/IUPACNames}
}