ChemAmp: Amplified Chemistry Tools via Composable Agents

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Authors: Zhucong Li, Powei Chang, Xiao Jin, Zhijian Zhou, Qianyu He, Jiaqing Liang, Fenglei Cao, Xu Yinghui, Qi Yuan
Cited by: 4

Abstract

Although LLM-based agents are proven to master tool orchestration in scientific fields, particularly chemistry, their single-task performance remains limited by underlying tool constraints.To this end, we propose tool amplification, a novel paradigm that enhances the collective capabilities of specialized tools through optimized, dynamic coordination within individual tasks.Instantiating this paradigm, we introduce ChemAmp, a computationally lightweight framework that dynamically treats chemistry tools (e.g., UniMol2, Chemformer) as composable building-block agents.It constructs task-specialized super-agents that transcend atomic tool constraints with limited data (≤10 samples).Our evaluations across four core chemistry tasks molecular design, molecule captioning, reaction prediction, and property prediction demonstrate that ChemAmp outperforms chemistry-specialized models, generalist LLMs, and agent systems with tool orchestration.Critically, this bottom-up construction strategy enables 94% inference token cost reductions versus vanilla multi-agent systems.

Fields of Study & Subjects

Machine Learning in Materials Science Computational Drug Discovery Methods Artificial Intelligence in Healthcare and Education

Publication details

Journal / source
Findings of the Association for Computational Linguistics: ACL 2026
Publisher
Association for Computational Linguistics
Pages
1038–1053
Publication date
1 January 2026
Language
EN