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.
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.
Large Language Models (LLMs) are increasingly deployed as quantum coding copilots, assisting researchers by generating complex programs for frameworks such as Qiskit, PennyLane, and OpenQASM. However, accurately evaluating the practical utility of these models remains a significant challenge. Existing benchmarks are highly fragmented, ranging from syntax-centric unit tests to simulator- and hardware-aware metrics, making results difficult to compare across different languages and hardware targets. To address this fragmentation, this paper systematically reviews recent evaluation suites and post-training methodologies for quantum code generation. We distill current evaluation criteria into four practical dimensions: syntax and API validity, semantic and physical correctness, resource and hardware feasibility, and execution-based feedback. Building upon these dimensions, we present a unified taxonomy that maps current benchmarks to emerging model adaptation techniques, specifically retrieval-augmented generation (RAG), fine-tuning, multi-agent workflows, and reinforcement learning (RL). Our analysis highlights a clear shift: moving away from prompt-only baselines and toward agentic workflows driven by quantum-verifiable rewards. This shift directly targets the semantic gap between superficially compilable code and physically executable quantum programs. In addition, we identify key research opportunities-such as standardized semantic metrics and integration with quantum error correction-aimed at fostering a more reproducible, verifiable, and hardware-grounded ecosystem for automated quantum software development.
AI scientists are expanding automated research across scientific domains, yet their ability to turn the scientific record into a foundation for autonomous discovery remains elusive. Here we uncover a fundamental barrier to this transition and demonstrate a route to overcome it in computational quantum science, where advances shape both what we can learn from complex quantum systems and what quantum computing can ultimately deliver. To identify this barrier, we introduce OmniQ, an expert-audited virtual research environment that converts published studies into executable reproduction tasks. Across 59 papers spanning classical simulation, quantum algorithms and quantum-property characterization, we systematically evaluate five agentic systems powered by large language models and six third-party agent harnesses. Our findings reveal that current AI scientists often fail to reproduce published results, exposing a fundamental mismatch between what scientific papers communicate and what autonomous agents require. By contrast, human expert intervention can turn these failures into successful reproductions, showing that the missing information can be identified and converted into reusable research experience. Guided by this observation, we develop Residual Agents (RA), a quantum-tailored self-improving AI scientist that distils externally verified workflow repairs into such experience. RA substantially improves research performance under fixed base models and limited adaptation budgets. For example, RA raises DeepSeek V4.1 Flash performance from 68% to 85%, matching Claude Code with Opus 5 at a third of its cost despite using a weaker base model. We integrate all reproduced results into an extensible platform built on the model context protocol, making verified research workflows directly accessible to AI scientists and allowing new scientific papers to be continuously incorporated.
Large language models (LLMs) show strong capabilities in general reasoning but typically lack reliability in scientific domains like quantum mechanics, which demand strict adherence to physical constraints. This limitation arises from the scarcity of verifiable training resources and the inadequacy of coarse feedback signals in standard alignment paradigms. To address the data challenge, we introduce QuantumQA, a large-scale dataset constructed via a task-adaptive strategy and a hybrid verification protocol that combines deterministic solvers with semantic auditing to guarantee scientific rigor. Building on this foundation, we propose the verification-aware reward model (VRM) tailored for Reinforcement Learning with Verifiable Rewards (RLVR), which employs an adaptive reward fusion (ARF) mechanism to dynamically integrate deterministic signals from a scientific execution suite (SES) with multidimensional semantic evaluations for precise supervision. Experimental results demonstrate that our method consistently outperforms baselines and general-purpose preference models. Notably, our optimized 8B model achieves performance competitive with proprietary models, validating that incorporating verifiable, rule-based feedback into the reinforcement learning loop offers a parameter-efficient alternative to pure scaling.
Quantum control is essential for quantum information science and technology, yet designing high-fidelity control protocols remains challenging due to complex optimization landscapes, hardware noise, and long pulse sequences. Existing numerical solvers often require problem-specific engineering and produce opaque control amplitudes, while naive large language models (LLMs) lack the physical consistency and long-horizon precision for reliable quantum control synthesis. Here we introduce VF-QCTRL, a physics-informed large language model framework for general quantum control that combines symbolic reasoning with optimization to propose analytic control ansätze and coherently refine their parameters through feedback. To systematically evaluate LLM-driven quantum control, we develop QCTRL-BENCH, a benchmark spanning sixteen tasks across single- and multi-qubit systems, closed and open quantum dynamics, noiseless and noisy settings, and both analytic and numerical protocols. Across the benchmark, VF-QCTRL demonstrates strong universality, accuracy, efficiency, and interpretability: it applies to generic quantum control systems without task-specific training, achieves performance competitive with or exceeding state-of-the-art conventional solvers in both noiseless and noisy regimes with query efficiency, exhibits favorable inference-time scaling and pulse resolution scaling, and derives physically interpretable analytical protocols directly from prompts. Our results establish physics-informed LLM-based quantum control as a promising paradigm for accurate, efficient, interpretable, and training-free quantum control protocol design across a broad range of quantum systems.
Quantum error correction (QEC) is indispensable for scalable fault-tolerant quantum computing. However, discovering QEC codes that remain effective is challenging, as logical performance depends on the interplay between code structure, hardware, syndrome extraction, and decoding, which often impose competing requirements. Here we introduce OmniQEC, an efficient AI scientist for discovering QEC codes suited to deployment on modern quantum processors. OmniQEC formulates QEC design as an iterative discovery process in which an orchestrator, implemented by advanced large language models (LLMs), coordinates code generation, code-level screening, syndrome-extraction synthesis, and decoder-based circuit evaluation. At its core, OmniQEC combines a self-evolving reasoning mechanism with a slow--fast synergistic workflow: a fast loop explores candidates using inexpensive code-level proxies, whereas a slow loop performs physically grounded circuit-level evaluation and feeds the resulting evidence back into the search. We evaluate OmniQEC across four qLDPC construction families, three LLM backends, and 14 total-physical-qubit budgets per backend. The discovered codes show steadily improving logical-error suppression with increasing physical-qubit budgets and outperform the BB codes with [[72,12,6]] and [[144,12,12]] under complete-implementation budgets of 98 and 240 physical qubits, respectively. The discovered codes are hardware-friendly and may be of independent interest for practical QEC implementation. These findings pave the way towards LLM-assisted QEC discovery grounded in physically informed code--circuit--decoder co-design.
Multi-agent frameworks with Large Language Models (LLMs) have become promising tools for generating generalpurpose programming languages using test-driven development, allowing developers to create more accurate and robust code. However, their potential has not been fully unleashed for domainspecific programming languages, where specific domain exhibits unique optimization opportunities for customized improvement. In this paper, we take the first step in exploring multi-agent code generation for quantum programs. By identifying the unique optimizations in quantum designs such as quantum error correction, we introduce a novel multi-agent framework tailored to generating accurate, fault-tolerant quantum code. Each agent in the framework focuses on distinct optimizations, iteratively refining the code using a semantic analyzer with multi-pass inference, alongside an error correction code decoder. We also examine the effectiveness of traditional techniques, like Chain-ofThought (CoT) and Retrieval-Augmented Generation (RAG) in the context of quantum programming, uncovering observations that are different from general-purpose code generation. To evaluate our approach, we develop a test suite to measure the impact each optimization has on the accuracy of the generated code. Our findings indicate that techniques such as structured CoT significantly improve the generation of quantum algorithms by up to 50%. In contrast, we have also found that certain techniques such as RAG show limited improvement, yielding an accuracy increase of only 4%. Moreover, we showcase examples of AIassisted quantum error prediction and correction, demonstrating the effectiveness of our multi-agent framework in reducing the errors of generated quantum programs.