From Relevance to Validity: Zero-Shot Tool Selection via Functional and Contextual Validation

Large language model (LLM) agents increasingly face tasks from unseen domains and execution contexts, making zero-shot tool selection essential for identifying tools that can satisfy task requirements. Existing dominant methods mainly rely on relevance ranking, but semantic matching alone cannot ensure that a tool is functionally compatible or remains applicable in a new context. We preliminarily identify a transfer-validity gap, where semantically relevant tools may still fail to satisfy functional or contextual requirements after transfer. To address this gap, we propose methodname, a progressive validation framework that complements semantic relevance with endpoint-grounded functional compatibility and task-conditioned contextual evidence. Across cross-domain and cross-dataset transfer, methodname consistently improves capability ranking, with larger gains under functional or contextual ambiguity. Ablation results further confirm the complementary contributions of functional and contextual validation.