Towards Verifiable and Self-Correcting AI Physicists for Quantum Many-Body Simulations

Abstract

While large language models (LLMs) promise to revolutionize automated scientific discovery, their application in rigorous real-world physical research is stalled by two critical barriers: a lack of realistic evaluation benchmarks and systemic LLM hallucinations. Here, we address both problems. We introduce QMP-Bench, a pioneering end-to-end research-level benchmark in quantum many-body simulation consisting of $100$ tasks extracted from $21$ high-impact prestigious journals, presenting a challenge even for current frontier LLMs. To establish a paradigm for reliable and transparent AI physicists, we present PhysVEC, a multi-agent framework that enforces self-verifiable and error correction in AI research. PhysVEC seamlessly integrates programming and scientific verifiers to guarantee coding correctness and principle-based physical validity, yielding interpretable evidence and error correction at each step. PhysVEC significantly outperforms existing LLM baselines on various scenarios in QMP-Bench and presents a favorable inference-time scaling, successfully transforming unreliable AI generations into accurate physical reproductions, paving a robust and trustworthy path towards future automated scientific discovery.