# Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning

arXiv: https://arxiv.org/abs/2605.07251 · HTML: https://mlsanity.com/paper/2605.07251/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Placed in Clinical and biomedical applications, one of 17 directions in LLM reasoning.
- Builds on 19 of its 35 references that are in the map.
- First posted on arXiv 8 May 2026.

## Placed in

- LLM reasoning / [Clinical and biomedical applications](https://mlsanity.com/lr/clinical-and-biomedical-applications/)
- LLM agents and tool use / [Medical and scientific domain agents](https://mlsanity.com/agents/medical-and-scientific-domain-agents/)

## Builds on (most cited first, 19 of 19)

- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [SWE-bench: Can Language Models Resolve Real-World GitHub Issues?](https://mlsanity.com/paper/2310.06770/) (2023)
- [Qwen Technical Report](https://mlsanity.com/paper/2309.16609/) (2023)
- [WebArena: A Realistic Web Environment for Building Autonomous Agents](https://mlsanity.com/paper/2307.13854/) (2023)
- [ToolLLM: Facilitating Large Language Models to Master 16000+ Real-world APIs](https://mlsanity.com/paper/2307.16789/) (2023)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [AppWorld: A Controllable World of Apps and People for Benchmarking Interactive Coding Agents](https://mlsanity.com/paper/2407.18901/) (2024)
- [Kimi-VL Technical Report](https://mlsanity.com/paper/2504.07491/) (2025)
- [CodeAgent: Enhancing Code Generation with Tool-Integrated Agent Systems for Real-World Repo-level Coding Challenges](https://mlsanity.com/paper/2401.07339/) (2024)
- [SciBench: Evaluating College-Level Scientific Problem-Solving Abilities of Large Language Models](https://mlsanity.com/paper/2307.10635/) (2023)
- [MetaTool Benchmark for Large Language Models: Deciding Whether to Use Tools and Which to Use](https://mlsanity.com/paper/2310.03128/) (2023)
- [What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks](https://mlsanity.com/paper/2305.18365/) (2023)
- [LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset](https://mlsanity.com/paper/2402.09391/) (2024)
- [ChemLLM: A Chemical Large Language Model](https://mlsanity.com/paper/2402.06852/) (2024)
- [T-Eval: Evaluating the Tool Utilization Capability of Large Language Models Step by Step](https://mlsanity.com/paper/2312.14033/) (2023)
- [Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations](https://mlsanity.com/paper/2505.21318/) (2025)
- [Evaluating Large Language Models in Scientific Discovery](https://mlsanity.com/paper/2512.15567/) (2025)
- [CheMatAgent: Enhancing LLMs for Chemistry and Materials Science through Tree-Search Based Tool Learning](https://mlsanity.com/paper/2506.07551/) (2025)

## Built on by (most cited first, 1 of 1)

- [Molecular LLM Agents: From Architectural Design to Scientific Autonomy](https://mlsanity.com/paper/2608.23104/) (2026)

## Abstract (arXiv)

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.