IUPACNames

Description

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.

Capabilities

• IUPAC nomenclature to SMILES conversion
• SMILES to IUPAC nomenclature conversion
• Chemical structure understanding
• Equivalent representation recognition

Compute Requirements

Agents are given a standard environment with no sandbox or file system access.

License

MIT.

Tasks

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.

Reward Structure

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

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.

Tools

Time Horizon

Single-turn. The agent reads the chemistry question and submits one answer.

Environment Difficulty

[Put environment difficulty here]

Other Environment Requirements

OpenAI API key required for IUPAC name grading. Pass via secrets={"openai_api_key": "..."}.

Safety

Agents in IUPACNames convert between chemical representations in a standard environment. The environment does not present direct safety risks.

Citation

@software{iupacnames2025,
  title={IUPACNames: Chemistry Nomenclature Environment for OpenReward},
  author={{General Reasoning Inc. Team}},
  year={2025},
  url={https://www.openreward.ai/GeneralReasoning/IUPACNames}
}