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Scientific Computing

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SciToolAgent

AI Agent Knowledge Graph Scientific Computing Tool Integration Multi-Agent
PUBMED_LINK
40835791
FULL NAME
SciToolAgent - A Knowledge-Graph-Driven Scientific Agent for Multitool Integration
DESCRIPTION
SciToolAgent is a knowledge-graph-driven scientific agent that integrates multiple computational tools for scientific research. It leverages a knowledge graph to understand tool capabilities and relationships, enabling automated multi-tool workflow composition for complex scientific tasks across domains including bioinformatics, cheminformatics, and materials science.
TITLE
SciToolAgent: a knowledge-graph-driven scientific agent for multitool integration.
Main citation
Ding K, Yu J, Huang J, Yang Y, Zhang Q, Chen H. (2025) SciToolAgent: a knowledge-graph-driven scientific agent for multitool integration. Nature Computational Science, 5(10):962-972. doi:10.1038/s43588-025-00849-y. PMID 40835791
ABSTRACT
Scientific research increasingly relies on specialized computational tools, yet effectively utilizing these tools requires substantial domain expertise. While large language models show promise in tool use, they struggle with complex multi-tool workflows. Here we introduce SciToolAgent, a knowledge-graph-driven scientific agent that integrates multiple computational tools for scientific research. By leveraging a knowledge graph to understand tool capabilities and relationships, SciToolAgent enables automated multi-tool workflow composition for complex scientific tasks.
DOI
10.1038/s43588-025-00849-y