ChemGraph Leaderboard

ChemGraph Leaderboard provides a reproducible evaluation of agentic AI frameworks and large language models (LLMs) for computational chemistry and materials science.

Models are evaluated daily on 40 chemistry queries grouped into 12 task categories:

Category Queries Description
SMILES Lookup 4 Convert molecule names to SMILES strings
Opt (Name) 4 Geometry optimization from molecule name
Opt (SMILES) 2 Geometry optimization from SMILES
Vib (Name) 2 Vibrational frequency from molecule name
Vib (SMILES) 2 Vibrational frequency from SMILES
Thermo (Name) 4 Thermochemistry from molecule name
Thermo (SMILES) 2 Thermochemistry from SMILES
Dipole (Name) 2 Dipole moment from molecule name
Dipole (SMILES) 2 Dipole moment from SMILES
Energy (Name) 4 Single-point energy from molecule name
Energy (SMILES) 2 Single-point energy from SMILES
Reaction Energy 10 Reaction Gibbs free energy calculation

Each model's score reflects its ability to follow structured tool protocols, generate physically meaningful results, and reason across chemistry-specific contexts. Results are scored by a structured judge via JSON output for evaluation with binary accuracy (correct/incorrect) and 5% relative tolerance for numerical values.

Models are evaluated under two workflow types:

  • Single-Agent — one agent handles all tool calls and reasoning independently.
  • Multi-Agent — multiple specialised agents collaborate to solve queries.

Use this leaderboard to explore how different models and agents perform across core chemistry tasks, from small-molecule modeling to multi-step reaction workflows.
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    • "Dipole (Name)",
    • "Dipole (SMILES)",
    • "Energy (Name)",
    • "Energy (SMILES)",
    • "Reaction Energy",
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    • "3-Day Avg",
    • "7-Day Avg",
    • "Type",
    • "Architecture",
    • "Precision",
    • "Hub License",
    • "#Params (B)",
    • "Hub ❤️",
    • "Available on the hub",
    • "Model sha"
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}