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arXiv · 2603.15976

An Agentic Evaluation Framework for AI-Generated Scientific Code in PETSc

Hong Zhang·Barry Smith·Satish Balay·Le Chen·Murat Keceli·Lois Curfman McInnes·Junchao Zhang
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Abstract

While LLMs have accelerated scientific code generation, comprehensively evaluating generated code remains challenging. Many benchmarks emphasize functional correctness or task completion, which is insufficient for code built on production HPC libraries, where solver selection, API conventions, memory management, parallel awareness, and performance also matter. We introduce PETSCAgent-Bench, a multidimensional benchmark and agent-based framework for assessing whether AI-generated scientific code uses a production HPC library as an expert would. A tool-augmented evaluator compiles, executes, and measures code and combines deterministic checks with LLM-based assessments in a 14-evaluator pipeline spanning five categories: correctness, performance, code quality, algorithmic appropriateness, and library-specific conventions. A2A and MCP enable black-box evaluation of compatible coding agents. Across realistic PETSc problems, frontier models generate readable, well-structured code but struggle with correctness on challenging problems and with library-specific conventions even when code compiles and runs---limitations that conventional pass/fail evaluation does not capture.

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Hong Zhang, Barry Smith, Satish Balay, Le Chen, Murat Keceli, Lois Curfman McInnes, Junchao Zhang. 2026-03-16. An Agentic Evaluation Framework for AI-Generated Scientific Code in PETSc. https://arxiv.org/abs/2603.15976

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