Verification of PETSc with CIVL using LLM-generated ACSL contracts and deterministic driver generation

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.

Verification is becoming central to both reinforcement-learning-based training and inference-time control of large language models (LLMs). Yet current verifiers face a fundamental trade-off: LLM-based verifiers are expressive but hard to control and prone to error, while deterministic executable verifiers are reliable and interpretable but often limited in capability. We study the following question: given a development set of LLM outputs and labels for a target objective, such as correctness, can we automatically induce a minimal set of Python verifiers whose joint satisfaction closely matches that objective? We propose AutoPyVerifier, a framework that uses an LLM to synthesize candidate verifier functions and then refines them through search over a directed acyclic graph (DAG). By navigating the DAG, AutoPyVerifier systematically explores the space of deterministic executable verifiers and selects a compact verifier set whose joint satisfaction best approximates the target objective. Across mathematical reasoning, coding, function calling, and instruction-following benchmarks for several state-of-the-art LLMs, AutoPyVerifier improves target-objective prediction by up to 55.0 F1 points over the initial LLM-generated verifier sets. Additional analyses show that the most useful verification targets vary by benchmark and model, and that the DAG-based search shifts the learned verifier sets toward more structural and semantically grounded checks. We further show that exposing the discovered verifier set to an LLM as an external tool improves downstream accuracy by up to 17.0 points. We release our code

Static verification tools can assure industrial scale software, but require significant human labor to write specifications. This is particularly true of static verifiers based on separation logic (SL verifiers), which excel at verifying heapmanipulating programs, but require many complex auxiliary specifications to reason about heap structure. Recent work applies large language models (LLMs) to generate code, tests, and proofs, including specifications for verifiers, but mostly targeting non-SL verifiers. To address this gap, this paper thoroughly evaluates how well LLMs perform when prompted to generate specifications for verifying 303 C functions with the SL verifier VeriFast. We explored eight prompting approaches, ten LLMs, and three input types in two stages. Quantitative and qualitative analyses are used to assess the LLM-generated code and specifications for functional behavior, verifiability and errors. The results show that LLMs preserve functional behavior in source code and specifications (both over 91%), but achieve modest verification success (31.4%). Using Gemini 2.5 Pro and providing formal contracts lead to higher success rates in our setting. Moreover, most errors (94%) come from LLMs' mistakes in the domainspecific knowledge of SL verifiers such as VeriFast. These findings provide guidance for optimizing LLM-generated specifications for SL verifiers.