The Tool-Overuse Illusion: Why Does LLM Prefer External Tools over Internal Knowledge?

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.

Tool-augmented reasoning has become a popular direction for LLM-based agents, and it is widely assumed to improve reasoning and reliability. However, we demonstrate that this consensus does not always hold: in the presence of semantic distractors, tool-augmented reasoning does not necessarily outperform native CoT. To explain this performance gap, we propose a Factorized Intervention Framework that isolates the cost of prompt formatting, the overhead of the tool-calling protocol, and the actual gain from executing tools. Our analysis reveals a critical tradeoff: under semantic noise, the gains from tools often fail to offset the "tool-use tax", which is the performance degradation introduced by the tool-calling protocol itself. To address this, we introduce G-STEP, a lightweight inference-time gate to mitigate protocol-induced errors. While this yields partial recovery, our findings suggest that more substantial improvements still require strengthening the model's intrinsic reasoning and tool-interaction capabilities.

Large language models (LLMs) have demonstrated impressive capabilities in utilizing external tools. In practice, however, LLMs are often exposed to tools that are irrelevant to the user's query, in which case the desired behavior is to refrain from invocations. In this work, we identify a widespread yet overlooked mechanistic flaw in tool refusal, which we term structural alignment bias: Even when a tool fails to serve the user's goal, LLMs still tend to invoke it whenever query attributes can be validly assigned to tool parameters. To systematically study this bias, we introduce SABEval, a new dataset that decouples structural alignment from semantic relevance. Our analysis shows that structural alignment bias induces severe tool-invocation errors in LLMs, yet remains largely unaccounted for in existing evaluations. To investigate the internal mechanisms underlying this bias, we propose Contrastive Attention Attribution, which reveals two competing pathways for semantic checking and structural matching. The relative strength of these pathways drives LLMs' tool invocation decisions. Based on these findings, we further introduce a rebalancing strategy that effectively mitigates structural alignment bias, as demonstrated by extensive experiments, without degrading general tool-use capabilities.