One Policy Is Enough: Single-Agent Reinforcement Learning Outperforms Tree Search for Chemistry Tool Learning

Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific tool use remains limited. In chemistry, recent agents can plan syntheses and invoke domain-specific tools, but evaluations often rely on curated demonstrations, expert assessment, or LLM-as-judge scoring rather than exact, judge-free ground truth. We address this gap with chemical procurement cost estimation, a practical task in which an agent must ground chemical identities, retrieve supplier quotes, select valid purchasable packs, normalize quantities, and compute cost from a reaction description. We introduce ChemCost, a benchmark of 1,427 evaluable reactions grounded to a frozen pricing snapshot covering 2,261 chemicals and 230,775 supplier quotes, supporting scalar scoring and stage-level diagnosis of grounding, retrieval, procurement, and arithmetic failures. To evaluate robustness, we further construct controlled noise-injected views that perturb chemical aliases, quantity expressions, missing fields, and input formatting. Experiments with frontier, open-weight, and chemistry-specialized LLM agents show that tool access is necessary but insufficient for solving the task. The strongest agents reach only 50.6% accuracy within 25% relative error on clean inputs and degrade substantially with realistic noise. Stage-level analysis further shows that failures arise from brittle parsing, ineffective evidence integration, invalid pack selection, and non-convergent tool use.

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.

Humans know when to reach for help e.g. $347 \times 28$ warrants a calculator while $2+2$ does not. Language models do not. Prompt-based approaches can instruct a model when to invoke tools, but this scaffolding does not teach it to recognize the boundary of its own knowledge. RL approaches that assign a single outcome reward to the whole trajectory fare no better: trajectory-level credit cannot isolate which tool call in a successful episode actually helped, nor penalize unnecessary calls. We propose \textbf{CARL} (\textbf{C}ompetence-\textbf{A}ware \textbf{R}einforcement \textbf{L}earning), which trains a critic on the model's own rollouts to learn where parametric knowledge suffices and where it needs external help. By decomposing each rollout at natural tool-use boundaries (e.g., code fence delimiters and context block transitions), CARL assigns independent credit to each segment from a single binary outcome, without external judges or step-level annotations. As a result, erroneous tool calls, incorrect extractions, and unnecessary calls each receive appropriately signed advantages. The trained critic captures the model's domain competence: it separates parametrically solvable from tool-dependent questions with AUC 0.93 at 7B. On five benchmarks spanning arithmetic, multi-hop factual QA, and numerical reasoning over financial tables, CARL improves exact-match accuracy by 6.7 points at 7B and 9.7 points at 3B over the best RL baseline, with the largest gain (+8.3 EM at 7B, +9.0 EM at 3B) on Musique. The model issues 53% fewer tool calls on parametrically answerable questions while remaining ${\sim}10$ EM points more accurate on them. Gains are largest at small scale: the 3B improvement is $1.4\times$ the 7B improvement, suggesting that knowing when to ask disproportionately benefits models with smaller parametric memory.