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arXiv:2504.11109 · IEEE International Conference on Quantum Computing and Engineering (QCE)

Agent-Q: Fine-Tuning Large Language Models for Quantum Circuit Generation and Optimization

Linus Jern, Valter Uotila, Cong Yu, Bo Zhao

Published Aug 30, 2025• 11 citations
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Abstract

Large language models (LLMs) have achieved remarkable outcomes in complex problems, including math, coding, and analyzing large amounts of scientific reports. Yet, few works have explored the potential of LLMs in quantum computing. The most challenging problem is to leverage LLMs to automatically generate quantum circuits at a large scale. Fundamentally, the existing pre-trained LLMs lack the knowledge of quantum circuits. In this paper, we address this challenge by fine-tuning LLMs and injecting the domain-specific knowledge of quantum computing. We describe Agent-Q, an LLM fine-tuning system to generate and optimize quantum circuits. In particular, agentQ implements the mechanisms to generate training data sets and constructs an end-to-end pipeline to fine-tune pre-trained LLMs to generate parameterized quantum circuits for various optimization problems. Agent-Q provides$\mathbf{1 4, 0 0 0}$quantum circuits covering a large spectrum of the quantum optimization landscape: 12 optimization problem instances and their optimized QAOA, VQE, and adaptive VQE circuits. Based thereon, Agent-Q fine-tunes LLMs and constructs syntactically correct parametrized quantum circuits in OpenQASM 3.0. We have evaluated the quality of the LLM-generated circuits and parameters by comparing them to the optimized expectation values and distributions. Experimental results show superior performance of Agent-Q, compared to several state-of-the-art LLMs and better parameters than random. Agent-Q can be integrated into an agentic workflow, and the generated parametrized circuits with initial parameters can be used as a starting point for further optimization, e.g., as templates in quantum machine learning and as benchmarks for compilers and hardware.

DOI
10.1109/qce65121.2025.00179

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Large language models (LLMs) have achieved remarkable outcomes in complex problems, including math, coding, and analyzing large amounts of scientific reports. Yet, few works have explored the potential of LLMs in quantum computing. The most challenging problem is to leverage LLMs to automatically generate quantum circuits at a large scale. Fundamentally, the existing pre-trained LLMs lack the knowledge of quantum circuits. In this paper, we address this challenge by fine-tuning LLMs and injecting the domain-specific knowledge of quantum computing. We describe Agent-Q, an LLM fine-tuning system to generate and optimize quantum circuits. In particular, agentQ implements the mechanisms to generate training data sets and constructs an end-to-end pipeline to fine-tune pre-trained LLMs to generate parameterized quantum circuits for various optimization problems. Agent-Q provides14,000\mathbf{1 4, 0 0 0}14,000quantum circuits covering a large spectrum of the quantum optimization landscape: 12 optimization problem instances and their optimized QAOA, VQE, and adaptive VQE circuits. Based thereon, Agent-Q fine-tunes LLMs and constructs syntactically correct parametrized quantum circuits in OpenQASM 3.0. We have evaluated the quality of the LLM-generated circuits and parameters by comparing them to the optimized expectation values and distributions. Experimental results show superior performance of Agent-Q, compared to several state-of-the-art LLMs and better parameters than random. Agent-Q can be integrated into an agentic workflow, and the generated parametrized circuits with initial parameters can be used as a starting point for further optimization, e.g., as templates in quantum machine learning and as benchmarks for compilers and hardware.
Designing and optimizing task-specific quantum circuits are crucial to leverage the advantage of quantum computing. Recent large language model (LLM)-based quantum circuit generation has emerged as a promising automatic solution. However, the fundamental challenges remain unaddressed: (i) parameterized quantum gates require precise numerical values for optimal performance, which also depend on multiple aspects, including the number of quantum gates, their parameters, and the layout/depth of the circuits. (ii) LLMs often generate low-quality or incorrect quantum circuits due to the lack of quantum domain-specific knowledge. We propose QUASAR, an agentic reinforcement learning (RL) framework for quantum circuits generation and optimization based on tool-augmented LLMs. To align the LLM with quantum-specific knowledge and improve the generated quantum circuits, QUASAR designs (i) a quantum circuit verification approach with external quantum simulators and (ii) a sophisticated hierarchical reward mechanism in RL training. Extensive evaluation shows improvements in both syntax and semantic performance of the generated quantum circuits. When augmenting a 4B LLM, QUASAR has achieved the validity of 99.31% in Pass@1 and 100% in Pass@10, outperforming industrial LLMs of GPT-4o, GPT-5 and DeepSeek-V3 and several supervised-fine-tuning (SFT)-only and RL-only baselines.
The design of high performing quantum circuits remains largely dependent on human expertise. We introduce an autonomous agentic framework that employs large language models (LLMs) to conduct iterative quantum circuit designs under explicit design constraints. Our system integrates seven components: Exploration, Generation, Discussion, Validation, Storage, Evaluation, and Review. These components form a closed-loop workflow that combines web-based knowledge acquisition, literature-grounded critique, executable code generation, and experimental feedback. We evaluate the framework on two tasks: quantum feature map construction for quantum machine learning and ansatz generation for variational quantum eigensolver applications in quantum chemistry. In image classification benchmarks, the best generated feature map outperforms representative quantum feature maps and, when scaled to larger qubit counts, surpasses the classical radial basis function kernel. In molecular ground state estimation across seven molecules, the generated ansatz attains competitive accuracy with widely used chemically inspired and hardware-efficient constructions while satisfying the imposed scaling constraints. These results establish LLM driven agentic system as a viable paradigm for automated quantum circuit design and illustrate how AI systems can participate in iterative scientific optimization workflows across scientific domains.
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.
Large language models (LLMs) exhibit abilities beyond natural language modelling and text generation. Recent advances in their reasoning capabilities have spurred interest in applying LLMs to complex scientific tasks requiring deep domain expertise and sophisticated reasoning. Quantum computing, as a highly specialised field with significant knowledge barriers and hardware constraints, could greatly benefit from such advancements. However, a key open question that first must be answered is: How can we develop fine-tuning pipelines that instil genuine quantum reasoning in LLMs, rather than task-specific pattern matching? We study this question through quantum circuit simulation as a training objective, where the model must predict the measurement probability distribution resulting from a sequence of quantum gate operations. We propose and compare two fine-tuning pipelines: (1) Supervised Fine-Tuning (SFT) on explicit gate-by-gate state-vector simulation traces, and (2) a two-stage SFT+Group Relative Policy Optimisation (GRPO) approach that sequentially applies SFT followed by GRPO with verifiable rewards. Our findings show that SFT achieves near-perfect in-distribution and gate-count extrapolation accuracy, significantly outperforming both the base model and the GPT-OSS-120B baseline. SFT+GRPO trades some in-distribution precision for better generalisation to larger qubit systems that SFT alone cannot handle. Both pipelines significantly outperform the baselines, demonstrating that targeted fine-tuning on explicit reasoning traces is an effective strategy for advancing quantum reasoning in LLMs.
Large language models (LLMs), based on deep learning techniques, are trained on vast amounts of textual data and possess the ability to understand and generate natural language.They have found widespread application in tasks such as machine translation, text generation, and question answering.This work proposes a novel approach for code-level quantum circuit generation using LLM. By fine-tuning existing LLM, we enable it to generate quantum circuit code tailored to user specifications, offering an efficient and high-performance solution for quantum circuit design. Simulation results demonstrate that this method achieves high accuracy in generating quantum circuit codes with only a small set of training data. This work provides a new perspective on quantum circuit design. It highlights the potential of LLMs in quantum programming and algorithm automation, laying the foundation for future research and practical applications in quantum artificial intelligence.
Recent advances in large language models (LLMs) have enabled the automation of an increasing number of programming tasks, including code generation for scientific and engineering domains. In rapidly evolving software ecosystems such as quantum software development, where frameworks expose complex abstractions, a central question is how best to incorporate domain knowledge into LLM-based assistants while preserving maintainability as libraries evolve. In this work, we study specialization strategies for Qiskit code generation using the Qiskit-HumanEval benchmark. We compare a parameter-specialized fine-tuned baseline introduced in prior work against a range of recent general-purpose LLMs enhanced with retrieval-augmented generation (RAG) and agent-based inference with execution feedback. Our results show that modern general-purpose LLMs consistently outperform the parameter-specialized baseline. While the fine-tuned model achieves approximately 47% pass@1 on Qiskit-HumanEval, recent general-purpose models reach 60-65% under zero-shot and retrieval-augmented settings, and up to 85% for the strongest evaluated model when combined with iterative execution-feedback agents -representing an improvement of more than 20% over zero-shot general-purpose performance and more than 35% over the parameter-specialized baseline. Agentic execution feedback yields the most consistent improvements, albeit at increased runtime cost, while RAG provides modest and model-dependent gains. These findings indicate that performance gains can be achieved without domain-specific fine-tuning, instead relying on inference-time augmentation, thereby enabling a more flexible and maintainable approach to LLM-assisted quantum software development.