ChemAmp: Amplified Chemistry Tools via Composable Agents
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