Organizations: School of Mathematical Sciences, Shanghai Jiao Tong University · Department of Data Science and Artificial Intelligence, The Hong Kong Polytechnic University
Large language model (LLM) agents increasingly rely on invoking external tools to complete real-world tasks. Tool retrieval, which selects a small task-relevant subset from a library of thousands of tools before the agent acts, has therefore become a critical component of LLM agent pipelines. However, existing retrievers either score each tool in isolation or assemble the tool set sequentially, so the joint utility of a candidate set is never evaluated as a whole. In this paper, we propose HYSET, short for HYperedge-based SEt-level Tool retrieval. Our contributions are threefold: (i) we formulate tool retrieval as query-conditioned hyperedge prediction on a tool co-invocation hypergraph, under which the tool set itself becomes the unit of scoring and most existing retrieval paradigms reduce to restricted instances; (ii) we capture size-dependent tool compatibility through cardinality-specific interactions; and (iii) we design HYSET as a pre-selection module requiring no modification to the downstream agent. Experiments on ToolBench demonstrate that HYSET consistently outperforms state-of-the-art baselines in both tool retrieval performance and end-to-end task success. Beyond the in-domain setting, HYSET further supports zero-shot/few-shot transfer, generalizing to held-out tools/categories and unseen domains with minimal supervision.
Tool retrieval over large API catalogs is a core bottleneck for LLM agents: user queries arrive in colloquial, often underspecified language, while the catalog uses technical API vocabulary that no fixed encoder can bridge on its own. The two dominant training approaches, contrastive encoder fine-tuning and HyDE-style query expansion with a frozen LLM, address this problem from opposite ends and fail in complementary directions: the fine-tuned encoder excels when the query's surface form already matches the catalog but collapses when it does not, while zero-shot HyDE is more robust to underspecified queries yet generates catalog-unaware hypothetical descriptions that degrade retrieval when queries are well-formed. We introduce CoHyDE, an iterative procedure that trains the dense encoder and the LLM rewriter as a single co-evolving system: the encoder is retrained with InfoNCE on catalog-style hypothetical descriptions produced by the rewriter, and the rewriter is preference-aligned via DPO against the encoder's retrieval scores, with both sides warm-started on the tool catalog before the loop begins. On a ~10k tool subset of the ToolBench catalog, three rounds of CoHyDE improve over the strongest single-component baseline by +2.5 pp NDCG@5 on standard queries and +6.3 pp on held-out vague queries, with gains as large as +8 pp on the hardest vague tier. Ablations confirm that co-training is the key ingredient: using either component in isolation fails to match CoHyDE on both well-formed and vague queries, with losses of up to -8 pp on vague queries.
Vaishali Senthil, Ashutosh Hathidara, Sebastian Schreiber
Large language model (LLM) agents increasingly rely on external tools to complete complex real-world tasks. However, reliable tool-use planning remains challenging due to the limitations of implicit reasoning and the evolving nature of real-world execution environments. Existing tool-use agents typically rely on LLMs to infer tool compositions from textual descriptions, which can lead to inefficient exploration and unreliable execution in complex tasks. To address these challenges, we model tool relations at the schema level and construct a directed Tool--Schema Hypergraph, in which tools are represented as hyperedges from their required input-schema nodes to their output-schema nodes. Furthermore, we propose HyperAgent, a Tool--Schema Hypergraph-guided framework for dynamic planning and execution. Given a task, HyperAgent first extracts a task-relevant tool context graph and uses it to guide the construction of a schema-aware Task DAG. During execution, HyperAgent dynamically realizes each subtask by constructing a state-conditioned tool support graph through deficit-oriented expansion, which identifies unresolved requirements and retrieves supporting producer tools according to the current agent state. Experiments on AppWorld demonstrate that HyperAgent improves task completion performance while reducing redundant API calls, LLM interactions, and token consumption compared with existing agent baselines.
Large language model (LLM) agents increasingly rely on agent harnesses that manage context, tools, and multi-turn execution, making tools a central interface for acting in realistic digital environments. As harness-connected tool ecosystems expand to hundreds or thousands of APIs, services, and task-specific skills, exhaustive tool schema injection becomes costly and imposes a closed-world assumption that limits agents to a predefined static inventory. Retrieval-augmented tool selection offers a natural alternative, but existing one-shot retrieval methods often fail to align isolated tool descriptions with the agent's true task intention, especially in long-horizon tasks where required capabilities emerge through decomposition, observations, and newly induced subgoals. We propose SING, an intention-aware active tool discovery framework that builds an intention-tool graph linking user intentions, tool capabilities, and tool collaboration patterns, and dynamically retrieves tools according to evolving task states. Using a unified corpus of 7,471 tools, we evaluate SING on three real-world tool-use benchmarks. SING improves Global Recall@5 by up to 59.8% and downstream success rate by up to 28.9% over baselines, while reducing full-corpus tool-schema exposure by 99.8%, demonstrating that intention-aware graph structure enables more accurate and context-efficient tool discovery in large-scale agentic ecosystems.