Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning D
AI benchmark · Chemistry
What is Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning?
Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific tool use remains limited. In chemistry, recent agents can plan syntheses and invoke domain-specific tools, but evaluations often rely on curated demonstrations, expert assessment, or LLM-as-judge scoring rather than exact, judge-free ground truth. We address this gap with chemical procurement cost estimation, a practical task in which an agent must ground chemical identities, retrieve supplier quotes, select valid purchasable packs, normalize quantities, and compute cost from a reaction description. We introduce ChemCost, a benchmark of 1,427 evaluable reactions grounded to a frozen pricing snapshot covering 2,261 chemicals and 230,775 supplier quotes, supporting scalar scoring and stage-level diagnosis of grounding, retrieval, procurement, and arithmetic failures. To evaluate robustness, we further construct controlled noise-injected views that perturb chemical aliases, quantity expressions, missing fields, and input formatting. Experiments with frontier, open-weight, and chemistry-specialized LLM agents show that tool access is necessary but insufficient for solving the task. The strongest agents reach only 50.6% accuracy within 25% relative error on clean inputs and degrade substantially with realistic noise. Stage-level analysis further shows that failures arise from brittle parsing, ineffective evidence integration, invalid pack selection, and non-convergent tool use.
Tier D
Long tail: little or no usage data yet.
How much stands behind a tier: usage, who backs it, a confirmed line from its own site or paper, and a clear read on X. High with three of the four, medium with two, low otherwise.
- 12 models scored
- no proper name (a paper title or description)
- in curated RL directories (1 pt)
How we got to tier D
- Adoption: 12 models scored; no proper name (a paper title or description). Tier D.
- Not yet read on X.
- In curated RL directories: 1 point, a floor of none.
- Not yet confirmed by a line from its own site or paper.
A clear view on X moves a tier one step up or down; most entries don't move. How tiers work.
Not on the map yet: no line from its own site or paper places it in a domain.
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