Integrating external tools with Large Language Models (LLMs) has emerged as a promising paradigm for accomplishing complex tasks. Since LLMs still struggle to effectively manage large tool collections, researchers have begun exploring retrieval-based methods to pre-select the most relevant options, addressing input length and latency constraints. However, existing retrievers are often misaligned with tool-calling LLMs due to their separate training processes. This paper presents PORTS, a novel odds ratio preference optimization method for training retrievers aimed at tool selection. Using a perplexity-inspired preference signal from a frozen LLM, our approach fine-tunes a retriever to find helpful tools by optimizing the correlation between the selection probabilities and the downstream performances while jointly enforcing a contrastive semantic loss between documentation strings. The versatility of PORTS and its ability to significantly improve tool selection accuracy are demonstrated through extensive experiments on six datasets, two encoder models, and three LLMs with diverse prior knowledge. With low computational demands, our alignment process facilitates generalization to new queries and tools, proving valuable for practical applications with evolving toolsets.
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 learning with foundation models aims to endow AI systems with the ability to invoke external resources -- such as APIs, computational utilities, and specialized models -- to solve complex tasks beyond the reach of standalone language generation. While recent advances in Large Language Models (LLMs) and Multimodal Large Language Models (MLLMs) have expanded their reasoning and perception capabilities, existing tool-use methods are predominantly limited to text-only inputs and closed-world settings. Consequently, they struggle to interpret multimodal user instructions and cannot generalize to tools unseen during training. In this work, we introduce RaTA-Tool, a novel framework for open-world multimodal tool selection. Rather than learning direct mappings from user queries to fixed tool identifiers, our approach enables an MLLM to convert a multimodal query into a structured task description and subsequently retrieve the most appropriate tool by matching this representation against semantically rich, machine-readable tool descriptions. This retrieval-based formulation naturally supports extensibility to new tools without retraining. To further improve alignment between task descriptions and tool selection, we incorporate a preference-based optimization stage using Direct Preference Optimization (DPO). To support research in this setting, we also introduce the first dataset for open-world multimodal tool use, featuring standardized tool descriptions derived from Hugging Face model cards. Extensive experiments demonstrate that our approach significantly improves tool-selection performance, particularly in open-world, multimodal scenarios.
Tool-augmented LLMs invoke external functions to extend their capabilities, but errors in the invocation decision, such as calling a tool when none is needed or omitting a needed call, can produce unreliable outputs and unnecessary cost. A lightweight remedy is to prepend retrieved examples so LLMs decide tool use in context. However, existing retrievers rank examples by semantic similarity alone. Lexically close or semantically close queries can require opposite behavior, so the retrieved examples may be behaviorally inconsistent and silently mislead the model. We propose Behavior Aligned Retrieval (BAR), a backbone-agnostic training recipe that teaches a dense retriever a behavior-aware similarity, keeping semantically related candidates close only when their tool-use behavior is compatible. BAR does not predict invocation labels; instead, it ranks demonstrations while leaving the final tool-use decision to the LLM. Applied to multiple retrieval backbones, including BERT, Contriever, and Qwen-based representation backbone, BAR consistently improves invocation reliability and reduces unnecessary API calls across 14 LLMs and 3 benchmarks.