Large language model (LLM) agents must generalize from tools seen during training to unseen tools at deployment. A key challenge is tool trialing, i.e., excessive trials waste the interaction budget, whereas selective trials enable exploration of unfamiliar tools. Existing outcome-based post-training leaves wasteful trials unguided, while turn-level supervision may suppress necessary exploration. We introduce ToolCompass, a post-training framework that guides tool trialing by organizing tool-call representations according to shared functions. Specifically, ToolCompass models each function class as a von Mises--Fisher distribution and jointly reduces intra-function variation across domains and increases inter-function separation. This structure transfers experience from seen tools to functionally similar unseen tools, directing exploration away from unrelated alternatives. ToolCompass requires no ground-truth call traces or unseen-tool access and incurs no inference overhead. Experiments on AppWorld and FTRL show consistent gains across GRPO, RFT, and DMPO. improves AppWorld OOD task success by up to 10.71 percentage points over vanilla post-training and performs best among competitive baselines on both benchmarks.
Tool calling is central to modern language model agents, but aggregate benchmark scores often hide where tool use fails. A model that never calls a needed tool and a model that calls the tool but ignores the result can look similar under final task accuracy. We introduce ToolFailBench, a diagnostic benchmark for measuring tool-use failures across 1,000 tasks in finance, medicine, law, cybersecurity, and real estate. Tool-required tasks return values the model wouldn't guess, forcing it to trust the tool while control tasks attach the same tools but should be answered directly. We label each trace with Tool-Skip, Result-Ignore, Output-Fabrication, and Unnecessary-Tool-Use, using a rule classifier and two LLM judges aggregated by majority vote. Across 19 headline models, the best reaches 86.33% Clean Tool-Use Rate, showing that faithful tool use is not saturated. More importantly, models with similar aggregate scores fail in different ways: most stay disciplined on no-tool controls, while Llama-3.1 models show an Always-Call pattern, and at the same parameter scale Llama-3.1-70B and Qwen2.5-72B differ by 89 percentage points on control-task accuracy. Tool-use evaluation should measure not only whether agents call tools, but whether they use tool outputs correctly and avoid tools when none is needed.
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
Tool-use capability is a fundamental component of LLM agents, enabling them to interact with external systems through structured function calls. However, existing research exhibits inconsistent interaction representations, largely overlooks the structural distribution of tool-use trajectories, and relies on incompatible evaluation benchmarks. We present UniToolCall, a unified framework for tool learning that standardizes the entire pipeline from toolset construction and dataset generation to evaluation. The framework curates a large tool pool of 22k+ tools and constructs a hybrid training corpus of 390k+ instances by combining 10 standardized public datasets with structurally controlled synthetic trajectories. It explicitly models diverse interaction patterns, including single-hop vs. multi-hop and single-turn vs. multi-turn, while capturing both serial and parallel execution structures. To support coherent multi-turn reasoning, we further introduce an Anchor Linkage mechanism that enforces cross-turn dependencies. Furthermore, we convert 7 public benchmarks into a unified Query--Action--Observation--Answer (QAOA) representation with fine-grained evaluation at the function-call, turn, and conversation levels. Experiments show that fine-tuning Qwen3-8B on our dataset substantially improves tool-use performance. Under the distractor-heavy Hybrid-20 setting, achieves 93.0% single-turn Strict Precision, outperforming commercial models including GPT, Gemini, and Claude.