Authors: Ishan Patel, Sahil Sen, Elias Lumer, Vamse Kumar Subbiah
Organizations: Commercial Technology and Innovation Office PricewaterhouseCoopers, U.S.A
Abstract
Tool use transforms LLMs into agents that act beyond their training data, and for code-capable models, programmatic tool calling extends this further by replacing rigid JSON calls with scripts that chain and parallelize naturally. However, a systematic evaluation of tools as code on an established benchmark across current and prior model generations under real-world task conditions has not been conducted. In this work, we empirically compare programmatic tool calling (PTC) to native JSON tool calling across 14 language models on BFCL v4. In the programmatic tool calling paradigm, tools are exposed as typed Python stubs that the model invokes through code, with execution and results handled in a single agent turn. Programmatic tool calling matches or exceeds native JSON tool calling in 11 of 14 models on BFCL v4, with the GPT-5.6 family achieving a 10.6% improvement over the JSON tool calling baseline. Further, it matches or outperforms baseline in 13 of 14 models under parallel fan-out, and holds stable under context rot conditions where baseline degrades 2.3% on average. Our results demonstrate that programmatic tool calling is a viable and robust alternative to JSON tool calling, with performance tracking model capability across release generations.
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.
When a tool-calling agent picks the wrong tool, the failure is invisible until execution: the email gets sent, the meeting gets missed. As agents take on consequential actions, one bad tool call can do real damage. We currently have no way to look inside the model and catch the mistake before it happens; this paper shows that we can. Inside the model, the choice of tool is carried by a single direction in activation space, one direction per pair of tools. Adding that direction during generation switches which tool the model picks. Across 12 instruction-tuned and 6 base models spanning Gemma 3, Qwen 3, Qwen 2.5, and Llama 3.1 (270M to 27B), this works at 83-100% accuracy on 4B+ instruction-tuned models on a 15-tool synthetic benchmark and at 77-94% on the real-API benchmark τ-bench airline. The JSON arguments that follow automatically adapt to the new tool's schema, so flipping the name is enough. The same per-tool directions also flag likely errors before they happen: queries where the model is unsure between two tools fail 21x more often than queries where it is not (Gemma 3 27B). This is not just topic injection: random vectors at the same magnitude give a 0% switch rate, and a probe within a single domain (14 airline tools that share one topic) still reads which tool the model will call at top-1 61-89% across five 4B-14B models. Even base models already carry the right tool internally before they can emit it: reading the chosen tool off the model's internal state (cosine readout) recovers 61-82% accuracy on BFCL while base generation lands at 2-10%, suggesting pretraining forms the representation and instruction tuning later wires it to the output. Our results cover single-turn, fixed-menu settings; on multi-turn agent loops the same intervention is less stable (matched-baseline gain or loss of up to 30 percentage points with no consistent direction).
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