nips2026-chemcost/chemcost-bench

ChemCost

A benchmark for evaluating LLM agents on chemical reaction procurement cost estimation. Anonymous release for peer review.

Summary

ChemCost contains 1,427 curated chemical reactions with deterministic procurement-cost ground truth, computed from a frozen snapshot of pack-level supplier quotes. Given a reaction description (without supplier prices and without canonical molecular identifiers), an LLM agent must return the US-dollar cost of procuring enough material to produce one gram of product under a fixed reaction scale.

• 1,300 single-step reactions
• 127 multi-step routes
• Pricing snapshot: 230,775 pack-level quotes covering 2,261 chemicals
• Ground truth is computed from explicit stoichiometric and pack-selection rules; evaluation is fully judge-free.

File

• chemcost.jsonl — one JSON object per reaction (1,427 lines).

Record Schema

{
  "reaction_id": "CHEMCOST-0351",
  "reaction_name": "Negishi Coupling",
  "type": "single_step",                  // or "multi_step"
  "source": {...},                        // database/citation metadata
  "yield_percent": 46.7,
  "product": {"name": "...", "smiles": "...", "mw": 193.09},
  "product_smiles": "...",
  "product_mw": 193.09,
  "components": [
    {
      "name": "2-bromobenzonitrile",
      "smiles": "BrC1=C(C#N)C=CC=C1",
      "role": "reactant",                 // reactant / catalyst / base / reagent / solvent
      "equivalents": 1.0,
      "mw": 180.95,
      "price_range": {                    // aggregate over all quotes
        "min": 0.15, "median": 0.39, "p75": 1.34, "max": 7.35,
        "n_quotes": 22, "n_suppliers": 7, "method": "median",
        "sources": ["..."]
      },
      "required_mass_g": 0.181,
      "procurement_cost_usd": 13.20,
      "procurement_pack_g": 5.0,
      "procurement_supplier": "...",
      "cost_tier": "pack_based"
    }
    // ...
  ],
  "cost_model": {
    "version": "v2",
    "scale_mmol": 1.0,
    "limiting_reagent": "...",
    "policy": "smallest_pack_covering_required_mass__purity_gte_95pct"
  },
  "cost_tier": "pack_based",
  "procurement_cost_usd_per_g_product": 17528.94    // ground truth label
}

For multi-step records, steps[] and n_steps are populated; cost is cascaded across steps and reported on the final product.

Ground-Truth Cost Rule

Reaction scale is fixed at 1 mmol of the limiting reagent (the non-solvent reactant with the smallest equivalents). For each non-solvent component i with equivalents e_i and molecular weight M_i,

required_mass_g_i = e_i × M_i × 0.001
purchase_cost_i   = price of the smallest pack with quantity_g >= required_mass_g_i
                    and purity >= 95%
total_purchase    = Σ purchase_cost_i
grams_product     = M_P × 0.001 × (yield_percent / 100)
procurement_cost_per_g = total_purchase / grams_product

Solvents are excluded from cost. Catalytic loadings reported in mol% are converted as equivalents = mol% / 100.

Sources

Reactions are drawn from the Open Reaction Database (ORD), named-reaction textbooks, Organic Syntheses procedures, and ChemPU/PaRoutes route entries. Supplier quotes are aggregated from chemical marketplaces (MolPort, ChemSpace, Sigma-Aldrich) and stored in a frozen snapshot.

Intended Use

Evaluation of LLM agents on multi-step scientific tool use with judge-free numerical ground truth. Suitable for measuring chemical-name resolution, supplier-quote retrieval, pack-selection reasoning, and quantitative aggregation under a deterministic procurement rule.

Out-of-Scope Use

Records reflect a single pricing snapshot and do not capture future market dynamics, regional availability, or research-only restrictions. Predictions from this benchmark must not be used to make actual procurement or supply-chain decisions.

License

Released under CC BY 4.0.

Anonymity

This release is anonymized for peer review. Authorship and affiliation will be added post-acceptance.