With the remarkable advancement of AI agents, the number of their equipped tools is increasing rapidly. However, integrating all tool information into the limited model context becomes impractical, highlighting the need for efficient tool retrieval methods. In this regard, dominant methods primarily rely on semantic similarities between tool descriptions and user queries to retrieve relevant tools. However, they often consider each tool independently, overlooking dependencies between tools, which may lead to the omission of prerequisite tools for successful task execution. To deal with this defect, in this paper, we propose Tool Graph Retriever (TGR), which exploits the dependencies among tools to learn better tool representations for retrieval. First, we construct a dataset termed TDI300K to train a discriminator for identifying tool dependencies. Then, we represent all candidate tools as a tool dependency graph and use graph convolution to integrate the dependencies into their representations. Finally, these updated tool representations are employed for online retrieval. Experimental results on several commonly used datasets show that our TGR can bring a performance improvement to existing dominant methods, achieving SOTA performance. Moreover, in-depth analyses also verify the importance of tool dependencies and the effectiveness of our TGR.

Recent advancements in function calling and tool use have significantly enhanced the capabilities of large language models (LLMs) by enabling them to interact with external information sources and execute complex tasks. However, the limited context window of LLMs presents challenges when a large number of tools are available, necessitating efficient methods to manage prompt length and maintain accuracy. Existing approaches, such as fine-tuning LLMs or leveraging their reasoning capabilities, either require frequent retraining or incur significant latency overhead. A more efficient solution involves training smaller models to retrieve the most relevant tools for a given query, although this requires high quality, domain-specific data. To address those challenges, we present a novel framework for generating synthetic data for tool retrieval applications and an efficient data-driven tool retrieval strategy using small encoder models. Empowered by LLMs, we create ToolBank, a new tool retrieval dataset that reflects real human user usages. For tool retrieval methodologies, we propose novel approaches: (1) Tool2Vec: usage-driven tool embedding generation for tool retrieval, (2) ToolRefiner: a staged retrieval method that iteratively improves the quality of retrieved tools, and (3) MLC: framing tool retrieval as a multi-label classification problem. With these new methods, we achieve improvements of up to 27.28 in Recall@K on the ToolBench dataset and 30.5 in Recall@K on ToolBank. Additionally, we present further experimental results to rigorously validate our methods. Our code is available at \url{https://github.com/SqueezeAILab/Tool2Vec}