Organizations: University of Maryland, College Park
Abstract
Large language models (LLMs) increasingly act as autonomous agents that must decide when to answer directly vs. when to invoke external tools. Prior work studying adaptive tool use has largely treated tool necessity as a model-agnostic property, annotated by human or LLM judge, and mostly cover cases where the answer is obvious (e.g., fetching the weather vs. paraphrasing text). However, tool necessity in the wild is more nuanced due to the divergence of capability boundaries across models: a problem solvable by a strong model on its own may still require tools for a weaker one. In this work, we introduce a model-adaptive definition of tool-necessity, grounded in each model's empirical performance. Following this definition, we compare the necessity against observed tool-call behavior across four models on arithmetic and factual QA dataset, and find substantial mismatches of 26.5-54.0% and 30.8-41.8%, respectively. To diagnose the failure, we decompose tool use into two stages: an internal cognition stage that reflects whether a model believes a tool is necessary, and an execution stage that determines whether the model actually makes a tool-call action. By probing the LLM hidden states, we find that both signals are often linearly decodable, yet their probe directions become nearly orthogonal in the late-layer, last-token regime that drives the next-token action. By tracing the trajectory of samples in the two-stage process, we further discover that the majority of mismatch is concentrated in the cognition-to-action transition, not in cognition itself. These results reveal a knowing-doing gap in LLM tool-use: improving tool-use reliability requires not only better recognition of when tools are needed, but also better translation of that recognition into action.
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× higher accuracy loss. Our code is available at https://github.com/Trustworthy-ML-Lab/when2tool
Agentic AI architectures augment LLMs with external tools, unlocking strong capabilities. However, tool use is not always beneficial; some calls may be redundant or even harmful. Effective tool use, therefore, hinges on a core LLM decision: whether to call or not call a tool when performing a task. This decision is particularly challenging for web search tools, where the benefits of external information depend on the model's internal knowledge and its ability to integrate potentially noisy tool responses. We introduce a principled framework inspired by decision-making theory to evaluate web search tool-use decisions along three key factors: necessity, utility, and affordability. Our analysis combines two complementary lenses: a normative perspective that infers true need and utility from an optimal allocation of tool calls, and a descriptive perspective that infers the model's self-perceived need and utility from their observed behaviors. We evaluate six open and one closed-source frontier models under two harnesses, one conditioning on only the current turn and its search results, the other on the full execution traces, across four web-search tools and three tasks. In every setting, we find that a model's perceived need and utility are frequently misaligned with the true need and utility. Building on this framework, we train lightweight estimators of need and utility from the models' hidden states. These estimators drive simple controllers that improve decision quality and yield stronger task performance than the self-perceived baseline for most of the open-source models.
Large language model (LLM) agents increasingly interleave natural language reasoning with external tools such as web search and code execution. These tool-use policies are often optimized via reinforcement learning (RL), which can amplify spurious correlations in the training data. In this work, we study when and why RL-trained agents learn shortcut tool-selection policies: invoking tools based on superficial prompt cues rather than genuine task requirements. We construct controlled synthetic environments combining factual question answering and mathematical reasoning tasks, and inject cues that are strongly correlated with specific tools during training but causally irrelevant to tool necessity. Across counterfactual evaluations where cues are present but the associated tools are not required, agents exhibit substantial shortcut behavior, with spurious tool invocation rates increasing by up to 39 percent. However, shortcut formation is not universal: across the conditions we test, it arises only when the agent has already learned to use the target tool reliably, suggesting that task competence, rather than dataset imbalance alone, is a key factor in shortcut learning. A swapped-cue analysis further shows that semantic alignment between cues and tools substantially amplifies this effect. To mitigate these failures, we introduce a dense, decision-level reward in which an LLM judge evaluates the necessity of each tool call. This tool-necessity reward effectively suppresses cue-driven tool use while preserving task performance, providing a practical approach to improving the robustness of LLM agent tool-use policies.