Since the introduction of the Model Context Protocol (MCP), the number of available tools for Large Language Models (LLMs) has increased significantly. These task-specific tool sets offer an alternative to general-purpose tools such as web browsers, while being easier to develop and maintain than GUIs. However, current general-purpose agents predominantly rely on web browsers for interacting with the environment. Here, we introduce TheMCPCompany, a benchmark for evaluating tool-calling agents on tasks that involve interacting with various real-world services. We use the REST APIs of these services to create MCP servers, which include over 18,000 tools. We also provide manually annotated ground-truth tools for each task. In our experiments, we use the ground truth tools to show the potential of tool-calling agents for both improving performance and reducing costs assuming perfect tool retrieval. Next, we explore agent performance using tool retrieval to study the real-world practicality of tool-based agents. While all models with tool retrieval perform similarly or better than browser-based agents, smaller models cannot take full advantage of the available tools through retrieval. On the other hand, GPT-5's performance with tool retrieval is very close to its performance with ground-truth tools. Overall, our work shows that the most advanced reasoning models are effective at discovering tools in simpler environments, but seriously struggle with navigating complex enterprise environments. TheMCPCompany reveals that navigating tens of thousands of tools and combining them in non-trivial ways to solve complex problems is still a challenging task for current models and requires both better reasoning and better retrieval models.

Effective tool pre-selection via retrieval is essential for AI agents to select from a vast array of tools when identifying and planning actions in the context of complex user queries. Despite its central role in planning, this aspect remains underexplored in the literature. Traditional approaches rely primarily on similarities between user queries and tool descriptions, which significantly limits retrieval accuracy, specifically when handling multi-step user requests. To address these limitations, we propose a Knowledge Graph (KG)-based tool retrieval framework that captures the semantic relationships between tools and their functional dependencies. Our retrieval algorithm leverages ensembles of 1-hop ego tool graphs to model direct and indirect connections between tools, enabling more comprehensive and contextual tool selection for multi-step tasks. We evaluate our approach on a synthetically generated internal dataset across six defined user classes, extending previous work on coherent dialogue synthesis and tool retrieval benchmarks. Results demonstrate that our tool graph-based method achieves 91.85% tool coverage on the micro-average CompleteRecall metric, compared to 89.26% for re-ranked semantic-lexical hybrid retrieval, the strongest non-KG baseline in our experiments. These findings support our hypothesis that the structural information modeled in the graph provides complementary signals to pure similarity matching, particularly for queries requiring sequential tool composition.

Tool calling has become increasingly popular for Large Language Models (LLMs). However, for large tool sets, the resulting tokens would exceed the LLM's context window limit, making it impossible to include every tool. Hence, an external retriever is used to provide LLMs with the most relevant tools for a query. Existing retrieval models rank tools based on the similarity between a user query and a tool description (TD). This leads to suboptimal retrieval as user requests are often poorly aligned with the language of TD. To remedy the issue, we propose ToolDreamer, a framework to condition retriever models to fetch tools based on hypothetical (synthetic) TD generated using an LLM, i.e., description of tools that the LLM feels will be potentially useful for the query. The framework enables a more natural alignment between queries and tools within the language space of TD's. We apply ToolDreamer on the ToolRet dataset and show that our method improves the performance of sparse and dense retrievers with and without training, thus showcasing its flexibility. Through our proposed framework, our aim is to offload a portion of the reasoning burden to the retriever so that the LLM may effectively handle a large collection of tools without inundating its context window.

Despite remarkable advances in Large Language Model capabilities, tool retrieval for agent-based systems remains fundamentally limited by reliance on semantic similarity, which fails to capture functional viability. Current methods often retrieve textually relevant but functionally inoperative tools due to parameter mismatches, authentication failures, and execution constraints--a phenomenon we term the semantic-functional gap. We introduce GRETEL, to address this gap through systematic empirical validation. GRETEL implements an agentic workflow that processes semantically retrieved candidates through sandboxed plan-execute-evaluate cycles, generating execution-grounded evidence to distinguish truly functional tools from merely descriptive matches. Our comprehensive evaluation on the ToolBench benchmark demonstrates substantial improvements across all metrics: Pass Rate (at 10) increases from 0.690 to 0.826, Recall (at 10) improves from 0.841 to 0.867, and NDCG (at 10) rises from 0.807 to 0.857.. These results establish that execution-based validation provides a more reliable foundation for tool selection than semantic similarity alone, enabling more robust agent performance in real-world applications.

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.

Tool retrieval is a critical component in enabling large language models (LLMs) to interact effectively with external tools. It aims to precisely filter the massive tools into a small set of candidates for the downstream tool-augmented LLMs. However, most existing approaches primarily focus on optimizing tool representations, often neglecting the importance of precise query comprehension. To address this gap, we introduce MassTool, a multi-task search-based framework designed to enhance both query representation and tool retrieval accuracy. MassTool employs a two-tower architecture: a tool usage detection tower that predicts the need for function calls, and a tool retrieval tower that leverages a query-centric graph convolution network (QC-GCN) for effective query-tool matching. It also incorporates search-based user intent modeling (SUIM) to handle diverse and out-of-distribution queries, alongside an adaptive knowledge transfer (AdaKT) module for efficient multi-task learning. By jointly optimizing tool usage detection loss, list-wise retrieval loss, and contrastive regularization loss, MassTool establishes a robust dual-step sequential decision-making pipeline for precise query understanding. Extensive experiments demonstrate its effectiveness in improving retrieval accuracy. Our code is available at https://github.com/wxydada/MassTool.

As large language models (LLMs) advance, their inability to autonomously execute tasks by directly interacting with external tools remains a critical limitation. Traditional methods rely on inputting tool descriptions as context, which is constrained by context length and requires separate, often inefficient, retrieval mechanisms. We introduce ToolGen, a paradigm shift that integrates tool knowledge directly into the LLM's parameters by representing each tool as a unique token. This enables the LLM to generate tool calls and arguments as part of its next token prediction capabilities, seamlessly blending tool invocation with language generation. Our framework allows the LLM to access and utilize a vast amount of tools with no additional retrieval step, significantly enhancing both performance and scalability. Experimental results with over 47,000 tools show that ToolGen not only achieves superior results in both tool retrieval and autonomous task completion but also sets the stage for a new era of AI agents that can adapt to tools across diverse domains. By fundamentally transforming tool retrieval into a generative process, ToolGen paves the way for more versatile, efficient, and autonomous AI systems. ToolGen enables end-to-end tool learning and opens opportunities for integration with other advanced techniques such as chain-of-thought and reinforcement learning, thereby expanding the practical capabilities of LLMs.

Tool learning aims to enhance and expand large language models' (LLMs) capabilities with external tools, which has gained significant attention recently. Current methods have shown that LLMs can effectively handle a certain amount of tools through in-context learning or fine-tuning. However, in real-world scenarios, the number of tools is typically extensive and irregularly updated, emphasizing the necessity for a dedicated tool retrieval component. Tool retrieval is nontrivial due to the following challenges: 1) complex user instructions and tool descriptions; 2) misalignment between tool retrieval and tool usage models. To address the above issues, we propose to enhance tool retrieval with iterative feedback from the large language model. Specifically, we prompt the tool usage model, i.e., the LLM, to provide feedback for the tool retriever model in multi-round, which could progressively improve the tool retriever's understanding of instructions and tools and reduce the gap between the two standalone components. We build a unified and comprehensive benchmark to evaluate tool retrieval models. The extensive experiments indicate that our proposed approach achieves advanced performance in both in-domain evaluation and out-of-domain evaluation.

Recently, the integration of external tools with Large Language Models (LLMs) has emerged as a promising approach to overcome the inherent constraints of their pre-training data. However, realworld applications often involve a diverse range of tools, making it infeasible to incorporate all tools directly into LLMs due to constraints on input length and response time. Therefore, to fully exploit the potential of tool-augmented LLMs, it is crucial to develop an effective tool retrieval system. Existing tool retrieval methods techniques mainly rely on semantic matching between user queries and tool descriptions, which often results in the selection of redundant tools. As a result, these methods fail to provide a complete set of diverse tools necessary for addressing the multifaceted problems encountered by LLMs. In this paper, we propose a novel modelagnostic COllaborative Learning-based Tool Retrieval approach, COLT, which captures not only the semantic similarities between user queries and tool descriptions but also takes into account the collaborative information of tools. Specifically, we first fine-tune the PLM-based retrieval models to capture the semantic relationships between queries and tools in the semantic learning stage. Subsequently, we construct three bipartite graphs among queries, scenes, and tools and introduce a dual-view graph collaborative learning framework to capture the intricate collaborative relationships among tools during the collaborative learning stage. Extensive experiments on both the open benchmark and the newly introduced ToolLens dataset show that COLT achieves superior performance. Notably, the performance of BERT-mini (11M) with our proposed model framework outperforms BERT-large (340M), which has 30 times more parameters. Additionally, we plan to publicly release the ToolLens dataset to support further research in tool retrieval.

Recent advancements in integrating external tools with Large Language Models (LLMs) have opened new frontiers, with applications in mathematical reasoning, code generators, and smart assistants. However, existing methods, relying on simple one-time retrieval strategies, fall short on effectively and accurately shortlisting relevant tools. This paper introduces a novel PLUTO (Planning, Learning, and Understanding for TOols) approach, encompassing `Plan-and-Retrieve (P&R)` and `Edit-and-Ground (E&G)` paradigms. The P&R paradigm consists of a neural retrieval module for shortlisting relevant tools and an LLM-based query planner that decomposes complex queries into actionable tasks, enhancing the effectiveness of tool utilization. The E&G paradigm utilizes LLMs to enrich tool descriptions based on user scenarios, bridging the gap between user queries and tool functionalities. Experiment results demonstrate that these paradigms significantly improve the recall and NDCG in tool retrieval tasks, significantly surpassing current state-of-the-art models.