Large language model agents are increasingly connected to scientific software, yet it remains unclear when tool access makes scientific computation more reliable rather than merely more complex. We introduce PHREEQC-MCQ-200, a benchmark for evaluating tool-augmented agents on deterministic aqueous-geochemistry simulations. The benchmark contains 200 multiple-choice questions derived from 21 validated PHREEQC scenarios, requiring agents to construct simulator inputs, execute PHREEQC, inspect structured outputs, and commit to final answers. Across multiple frontier and mid-tier model families, simulator access substantially improves aggregate accuracy, confirming that grounded execution is necessary for many scientific-computation tasks. However, the gains are not monotonic: tool-augmented agents also lose items they answered correctly without tools, revealing regressions that average accuracy alone hides. We further show that output-access protocol matters. A table-of-contents interface can reduce token cost while preserving or improving accuracy for stronger models, but it degrades performance for mid-tier models that cannot reliably navigate structured simulator outputs. PHREEQC-MCQ-200 therefore frames scientific tool use as an end-to-end diagnostic problem rather than a simple tool-calling capability. We argue that evaluations of scientific agents should report not only accuracy, but also item-level retention, output-access sensitivity, trajectory failures, and where the computation chain breaks.
Ke Zhang, Sahchit Chundur, M. J. Qomi et al.· 0 citations
Theorem-proving benchmarks evaluate proof search against fixed formal statements, but natural-language-to-Lean formalization must generate the formal statement itself. In this setting, compilation is only a validity check: a Lean declaration may type-check while omitting hypotheses, changing domains, or expressing a vacuous claim. We study faithful statement formalization as both an evaluation problem and a bottleneck-attribution problem. On a 400-entry graduate-level benchmark spanning real analysis, complex analysis, topology, and algebra, our protocol combines Lean compilation, cross-model semantic judging, and human expert calibration. The resulting picture is different from compile-rate evaluation: a full tool-augmented agent reaches 89.5% compilation but only 60.5% consensus faithfulness, exposing a 29.0-point compile-pass but consensus-unfaithful gap. Targeted human audits support the metric as a conservative decision boundary: across available case-level audits, 96.0% of consensus-positive outputs are human-confirmed faithful, while 82.4% of compile-pass consensus-negative outputs are human-confirmed semantic failures. Under this metric, existing one-shot formalizer models and prover-oriented Lean models remain low, suggesting that formal validity, proof-oriented Lean competence, and faithful statement generation should be reported separately. We then use a full $2^3$ factorial design to decompose three recurring interventions in formalization pipelines: parametric expert drafting, Mathlib/context search, and Lean elaboration feedback. Elaboration feedback is the largest validity intervention, but it also exposes a larger compile-pass semantic-failure bucket; search mainly improves grounding and selectivity; and fine-tuned drafting is largely substitutable in this tool stack once feedback and grounding are available.
Ke Zhang, P. Gallardo, S. Murthy et al.· arXiv.org· 1 citation