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SCICONVBENCH: Benchmarking LLMs on Multi-Turn Clarification for Task Formulation in Computational Science

Nithin Somasekharan, Youssef Hassan, Shiyao Lin, Gihan Panapitiya, Patrick Emami, Anurag Acharya, Sameera Horawalavithana, Shaowu Pan

May 18, 2026arXiv:2605.18630v1
cs.AIphysics.comp-ph
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Scorecard· 5/16
7.0/10 impact

Abstract

Large Language Models (LLMs) are increasingly deployed as scientific AI as- sistants, and a growing body of benchmarks evaluates their capabilities across knowledge retrieval, reasoning, code generation, and tool use. These evaluations, however, typically assume the scientific problem is already well-posed, whereas practical scientific assistance often begins with an ill-posed user request that must be refined through dialogue before any computation, analysis, or experiment can be carried out reliably. We introduce SCICONVBENCH, a benchmark for multi- turn clarification in scientific task formulation across four computational science problem domains: fluid mechanics, solid mechanics, materials science, and par- tial differential equations (PDEs). SCICONVBENCH targets two complementary capabilities: eliciting missing information (disambiguation) and detecting and correcting erroneous requests containing internally contradictory information (in- consistency resolution). Our benchmark pairs a structured task ontology with a rubric-based evaluation framework, enabling systematic measurement of LLM per- formance across three dimensions: clarification behavior, conversational grounding, and final-specification fidelity. Current frontier models perform relatively well on inconsistency resolution, but even the best model resolves only 52.7% of the disambiguation cases in fluid mechanics. We further find that frontier LLMs fre- quently make silent assumptions and perform implicit specification repairs that are not grounded in the conversation with users. SCICONVBENCH establishes a foundation for evaluating the upstream conversational reasoning that a reliable computational science assistant requires. The code and data can be found at https://github.com/csml-rpi/SciConvBench.

AI Impact Assessments

(1 model)

Scientific Impact Assessment: SCICONVBENCH

1. Core Contribution

SCICONVBENCH addresses a genuinely underexplored gap in LLM evaluation for scientific applications: the upstream task formulation stage where an ill-posed or incomplete user request must be refined into a well-specified scientific problem through conversation. While numerous benchmarks evaluate LLMs on scientific QA, code generation, and tool use *given* a well-posed problem, this work formalizes the prerequisite conversational step. The benchmark spans four computational science domains (fluid mechanics, solid mechanics, materials science, PDEs) and targets two complementary capabilities: disambiguation (eliciting missing information) and inconsistency resolution (detecting and correcting contradictions).

The key conceptual innovation is the decomposition of resolution into Final Resolution Rate (FRR) vs. Conversation-Grounded Resolution Rate (CGRR), which reveals a pervasive "silent resolution" phenomenon—models produce correct final specifications without having explicitly clarified the issue with users. This distinction is both scientifically important (reproducibility risk) and practically actionable.

2. Methodological Rigor

Strengths:

  • The structured task ontology (Equation 1) provides systematic coverage of scientific specification components, enabling fine-grained component-level analysis.
  • The evaluation framework is multi-layered: case-level rates, component-level rates, and diagnostic axes (Capability, Robustness, Usability) via Pareto analysis.
  • Extensive robustness checks are conducted: judge ablation across three LLM judges with human validation (80-case annotated subset), user-simulator ablation (three different LLMs), and prompt-paraphrase ablation (three variants). Results are stable across all three axes.
  • The judge-human agreement is reasonable for headline metrics (κ=0.64-0.70 for FRR, κ=0.47-0.55 for CGRR), though CGRR agreement is only moderate.
  • Weaknesses:

  • The human annotation relies on a single expert annotator rather than multiple independent raters, meaning inter-annotator reliability cannot be assessed. This is acknowledged but is a meaningful limitation for a benchmark paper.
  • The 80-case human-validated subset is relatively small compared to the 1,142-case benchmark.
  • Judge agreement on some secondary metrics (DR, IC, MC) is weak (κ as low as 0.05-0.22), which undermines confidence in the diagnostic axes that depend on these metrics.
  • The LLM-simulated user introduces a confound: the user simulator's instruction to say "make a reasonable assumption" when the reference doesn't specify something may not reflect real scientific user behavior, where users might provide additional context or push back.
  • 3. Potential Impact

    Direct impact: The benchmark fills a clear gap—Table 1's comparison with CLAMBER (86.1% vs. 18.2% resolution rate on the same model) compellingly demonstrates that general-domain clarification benchmarks vastly overestimate model capability in scientific contexts. This alone justifies a domain-specific benchmark.

    Broader implications:

  • The silent resolution finding has implications beyond benchmarking: it reveals a fundamental auditability problem for scientific AI assistants. Models that silently fill in boundary conditions, solver choices, or constitutive assumptions create reproducibility risks in computational science workflows.
  • The finding that no single model dominates both disambiguation and inconsistency resolution suggests these are genuinely different capabilities, which could inform model training strategies.
  • The ontology-based framework is generalizable to other scientific domains (e.g., chemistry simulation, bioinformatics pipeline specification).
  • Limitations on impact: The benchmark is restricted to four domains, English text, and undergraduate-to-early-graduate difficulty. There is no end-to-end validation showing that improved CGRR actually leads to better downstream simulation outcomes, though Figure 1 provides a compelling motivating example.

    4. Timeliness & Relevance

    This work is highly timely. The deployment of LLM-based scientific assistants (OpenFOAMGPT, MetaOpenFOAM, FEABench, etc.) is accelerating, and the assumption that users will provide well-posed problems is clearly unrealistic. The paper correctly identifies that evaluation has been focused on downstream capabilities while neglecting the upstream formulation step. The rapid proliferation of agentic scientific workflows (cited extensively in Section 2) makes this evaluation gap increasingly consequential.

    5. Strengths & Limitations

    Key strengths:

  • Novel evaluation paradigm: The FRR/CGRR/SRR decomposition is an elegant and practically meaningful framework that captures a failure mode invisible to standard metrics.
  • Compelling empirical findings: The persistent FRR-CGRR gap (averaging 8.2pp for disambiguation, 14.7pp for inconsistency) across all models, and the dramatic drop from CLAMBER performance, are striking results.
  • Comprehensive ablations: The systematic variation of judges, simulators, and prompts (Tables 2, 5, 6, 7) substantially strengthens confidence in the findings.
  • Actionable component-level analysis: Identifying numerics/solver choices and governing physics as the most fragile components provides clear direction for improvement.
  • Notable weaknesses:

  • Dataset scale: 1,142 cases is modest, and the per-domain per-task cell sizes are sometimes small (e.g., 61 PDE disambiguation cases).
  • Manual construction: The prompt-by-prompt transformation approach, while ensuring quality, limits scalability and raises questions about coverage and potential biases.
  • No real-user validation: The entire benchmark operates with simulated users; how the findings transfer to actual scientist interactions is unknown.
  • Evaluation metric limitations: CGRR's binary case-level scoring (all-or-nothing across all planted issues) may be overly strict for complex cases with many planted issues, potentially underestimating partial successes.
  • Missing baselines: No retrieval-augmented or few-shot baselines are reported; it would be informative to see whether domain-specific prompting (e.g., providing a checklist of ontology components) substantially improves performance.
  • Additional Observations

    The paper's dataset contribution (structured ontology annotations, conversation transcripts, rubrics) combined with code release should enable meaningful follow-up work. The finding that Claude Sonnet 4.6 achieves 31.5% FRR but 0.0% CGRR on PDE inconsistency is a particularly stark illustration of the benchmark's diagnostic value. The work would benefit from a follow-up demonstrating that CGRR-optimized models produce better downstream simulation outcomes.

    Rating:7.2/ 10
    Significance 7.5Rigor 7Novelty 7.5Clarity 7.5

    Generated May 19, 2026

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