Daniel Adu-Ampratwum
2025
Tooling or Not Tooling? The Impact of Tools on Language Agents for Chemistry Problem Solving
Botao Yu
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Frazier N. Baker
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Ziru Chen
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Garrett Herb
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Boyu Gou
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Daniel Adu-Ampratwum
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Xia Ning
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Huan Sun
Findings of the Association for Computational Linguistics: NAACL 2025
To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents’ ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.
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Co-authors
- Frazier N. Baker 1
- Ziru Chen 1
- Boyu Gou 1
- Garrett Herb 1
- Xia Ning 1
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