From Experiments to Expertise: Scientific Knowledge Consolidation for AI-Driven Computational Physics

Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational scientific workflows, where tasks require not only strong coding ability, but also the ability to navigate complex, domain-specific procedures and to interpret results in the context of scientific claims. To address this question, we present AutoMat, a benchmark for evaluating LLM-based agents' ability to reproduce claims from computational materials science. AutoMat poses three interrelated challenges: recovering underspecified computational procedures, navigating specialized toolchains, and determining whether the resulting evidence supports a claim. By working closely with subject matter experts, we curate a set of claims from real materials science papers to test whether coding agents can recover and execute the end-to-end workflow needed to support (or undermine) such claims. We then evaluate multiple representative coding agent settings across several foundation models. Our results show that current LLM-based agents obtain low overall success rates on AutoMat, with the best-performing setting achieving a success rate of only 53%. Error analysis further reveals that agents perform worst when workflows must be reconstructed from paper text alone and that they fail primarily due to incomplete procedures, methodological deviations, and execution fragility. Taken together, these findings position AutoMat as both a benchmark for computational scientific reproducibility and a tool for diagnosing the current limitations of agentic systems in AI-for-science settings.

Large language models increasingly solve scientific-computing tasks, but executable feedback from one problem rarely becomes durable capability on subsequent problems. We study scientific-computing experience consolidation: converting verified runtime experience into transferable procedural knowledge and persistent model improvement. This setting presents two challenges: trajectory-derived artifacts may encode source-specific repairs rather than cross-task computational mechanisms; and a weaker target model may be unable to operationalize an otherwise valid abstract procedure - an abstraction-execution gap. We introduce SciConsolidate, which contrasts verified successes and failures to induce cross-task procedures, selects them through a development-validation gate, and uses failure-informed, answer-free query synthesis to expand the consolidation data without requiring pre-existing reference answers. Because the target model may not directly execute these abstractions, a stronger model concretizes them into executable code supervision for standard, procedure-free SFT; a matched no-procedure teacher branch isolates the value of procedural guidance. On SciCode, runtime procedure injection improves Qwen3.6-27B by +3.85/+6.26 sub-step/main-problem points, but yields almost no aggregate main-problem gain for Qwen3.5-9B, providing operational evidence of the abstraction-execution gap. After procedure-guided concretization, the 9B student improves under procedure-free deployment by +3.89/+6.25 points over the no-procedure SFT control and by +5.62/+11.25 over the original 9B model. These results establish an experience-to-capability pathway for scientific computing and provide a practical starting point for scaling self-improving scientific assistance.

Materials research advances through accumulated experience - scripts that work, protocols that are trusted, warnings attached to failed calculations or experiments, and judgement that links a new question to an old result. This experience is essential for reproducibility and knowledge transfer, yet it is usually fragmented across notebooks, repositories, job logs and individual memory, and it is rarely portable across artificial-intelligence agents. Here we argue that a lifelong AI partner for materials science can be designed around persistent memory rather than around a particular agent implementation. We introduce a self-evolving memory framework that stores scientific experience as inspectable facts and executable skills, so that observations, failure boundaries, protocols and validation checks can be retrieved, revised and migrated across models. We evaluate the idea in three computational settings that expose different layers of materials-research competence. In 49 real-world materials-tool-use questions comprising 138 executable subtasks, memory nearly doubles GPT-5.2 task success without model-parameter updates. In elemental-solid equation-of-state calculations, memory converts a wavefunction-initialization failure into a pre-execution guardrail, improving outcomes from 22/1/4 to 25/2/0 Correct/Partial/Error and avoiding 92% of repeated errors. In 13 practical material simulation workflows, remembered skills and failure facts halve the aggregate trace burden (tokens) and reduce tool calls by over a factor of two by the third round, while preserving physically meaningful outputs in band-gap, phonon, vacancy and work-function analyses. These results show that agent memory can serve as a durable scientific asset; a portable, self-improving record of materials-research experience that outlives any single model or agent stack.