Dataset · Hugging Face

yinjun07/ChemAgentBench

Name: ChemAgentBench
Creator: yinjun07
License: other
Keywords: language:en, license:other, size_categories:1K<n<10K, format:json, modality:image, modality:text, library:datasets, library:pandas, library:polars, library:mlcroissant, region:us, chemistry, agents, tool-use, benchmark

ChemAgentBench ChemAgentBench evaluates LLM agents on end-to-end chemistry work. Tasks cover six stages of the design–make–test–analyse cycle: SIM (simulation), DES (molecular design), SYN (synthesis planning), EXE (execution), ANA (analysis) and OPT (closed-loop optimisation). Each task is solved by an agent that calls domain tools (quantum chemistry, MD, docking/co-folding, retrosynthesis, spectrum tools, a lab-protocol simulator, an experiment oracle) through MCP tool servers… See the full description on the dataset page: https://huggingface.co/datasets/yinjun07/ChemAgentBench.

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Author / organization	yinjun07
License (as declared)	other
Downloads	264 (as reported by Hugging Face)
Likes	0
Created	6 October 2026
Last updated at source	10 October 2026

chemistryagentstool-usebenchmarkllm-evaluation

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