Plan or Retrieve First? A Scale Study of Tool Discovery Architectures

Tool retrieval is a critical bottleneck for LLM-based agents operating over large, heterogeneous API ecosystems. Existing approaches face an inherent trade-off: semantic retrievers are fast but suffer from the semantic-functional gap, while execution-based validation improves precision at the cost of prohibitive latency. We propose Lookahead-R, a planning-based framework that reformulates tool retrieval as a resource-constrained sequential decision-making problem. At its core, Lookahead-R introduces a lightweight execution-aware surrogate world model that jointly predicts tool execution success, latency cost, and semantic utility---without invoking real APIs. This world model drives a cost-sensitive, uncertainty-guided Monte Carlo Tree Search that navigates the tool space under strict budget constraints. Evaluated on the large-scale ToolBench benchmark, Lookahead-R achieves a superior accuracy-efficiency trade-off across all test scenarios. On the most challenging I3 split, it attains an NDCG@5 of 91.40%, outperforming the state-of-the-art ToolGen (90.16%) by 1.24%. Ablation studies confirm that explicit latency modeling is the key discriminative signal for identifying high-quality tools under resource constraints.

Large language models (LLMs) augmented with external tools have demonstrated remarkable capability in solving complex real-world tasks. However, existing approaches suffer from two key challenges: brittle multi-step and multi-turn reasoning caused by incompatible tool output types and API schemas, and performance degradation under large tool catalogues. To address these, we introduce Tool Primitives, a design that replaces rigid API schema-based invocation with natural language as the interface for tool calling, where each tool is wrapped with an LLM interface that handles schema resolution and execution internally, enabling natural inter-tool communication for nested and multi-turn tool calling. Building on Tool Primitives, we host ToolFace, a centralized repository of 25,519 functions from which LLMs dynamically retrieve only the relevant tools at inference time, eliminating the need to enumerate raw API schemas in context. To orchestrate Tool Primitives and ToolFace reliably in complex settings, we further propose HEART, a Harness Engineering framework via Agent-native, Reusable Tool Primitives, comprising a Planner, Router, and Verifier that jointly support dynamic tool invocation planning, multi-step execution, and feedback-driven recovery. Experiments on five benchmarks demonstrate that HEART outperforms SFT-based models by $10\%$ on average and surpasses GPT-5.4, Claude-4.6-Sonnet, and Gemini-3.1-Pro by $6\%$ on average while reducing API cost by up to $85\%$. On 50 real-world tasks, HEART achieves $84\%$ task completion, $3.8\times$ the average of three frontier commercial models ($22\%$).

Tool-augmented LLM agents tend to call tools indiscriminately, even when the model can answer directly. Each unnecessary call wastes API fees and latency, yet no existing benchmark systematically studies when a tool call is actually needed. We propose When2Tool, a benchmark of 18 environments (15 single-hop, 3 multi-hop) spanning three categories of tool necessity -- computational scale, knowledge boundaries, and execution reliability -- each with controlled difficulty levels that create a clear decision boundary between tool-necessary and tool-unnecessary tasks. We evaluate two families of training-free baselines: Prompt-only (varying the prompt to discourage unnecessary calls) and Reason-then-Act (requiring the model to reason about tool necessity before acting). Both provide limited control: Prompt-only suppresses necessary calls alongside unnecessary ones, and Reason-then-Act still incurs a disproportionate accuracy cost on hard tasks. To understand why these baselines fail, we probe the models' hidden states and find that tool necessity is linearly decodable from the pre-generation representation with AUROC 0.89--0.96 across six models, substantially exceeding the model's own verbalized reasoning. This reveals that models already know when tools are needed, but fail to act on this knowledge during generation. Building on this finding, we propose Probe&Prefill, which uses a lightweight linear probe to read the hidden-state signal and prefills the model's response with a steering sentence. Across all models tested, Probe&Prefill reduces tool calls by 48% with only 1.7% accuracy loss, while the best baseline at comparable accuracy only reduces 6% of tool calls, or achieves a similar tool call reduction but incurs a 5$\times$ higher accuracy loss. Our code is available at https://github.com/Trustworthy-ML-Lab/when2tool