Abstract We introduce QiboAgent, a reference implementation designed to serve as a practitioner’s guideline for developing specialized coding assistants in Quantum Computing middleware. Addressing the limitations in scientific software development of general-purpose proprietary models, we explore how lightweight, open-source Large Language Models (LLMs) provided with a custom workflow architecture compare. In detail, we experiment with two complementary paradigms: a Retrieval-Augmented Generation pipeline for high-precision information retrieval, and an autonomous agentic workflow for complex software engineering tasks. We observe that this hybrid approach significantly reduces hallucination rates in code generation compared to a proprietary baseline, achieving a peak accuracy of 90.2% with relatively small open-source models of size up to 30B parameters. Furthermore, the agentic framework exhibits advanced coding capabilities, automating the resolution of maintenance issues and new features requests, or by prototyping larger-scale refactors of the codebase, such as producing a compiled Rust module with bindings of an original pure python package, Qibo in our case. The LLM workflows used for our analysis are integrated into a user interface and a Model Context Protocol server, providing an accessible tool for Qibo developers. Source code and deployment instructions are publicly available at https://github.com/qiboteam/qiboagent.
Abstract We introduce QiboAgent, a reference implementation designed to serve as a practitioner’s guideline for developing specialized coding assistants in Quantum Computing middleware. Addressing the limitations in scientific software development of general-purpose proprietary models, we explore how lightweight, open-source Large Language Models (LLMs) provided with a custom workflow architecture compare. In detail, we experiment with two complementary paradigms: a Retrieval-Augmented Generation pipeline for high-precision information retrieval, and an autonomous agentic workflow for complex software engineering tasks. We observe that this hybrid approach significantly reduces hallucination rates in code generation compared to a proprietary baseline, achieving a peak accuracy of 90.2% with relatively small open-source models of size up to 30B parameters. Furthermore, the agentic framework exhibits advanced coding capabilities, automating the resolution of maintenance issues and new features requests, or by prototyping larger-scale refactors of the codebase, such as producing a compiled Rust module with bindings of an original pure python package, Qibo in our case. The LLM workflows used for our analysis are integrated into a user interface and a Model Context Protocol server, providing an accessible tool for Qibo developers. Source code and deployment instructions are publicly available at https://github.com/qiboteam/qiboagent.
We introduce QiboAgent, a reference implementation designed to serve as a practitioner's guideline for developing specialized coding assistants in Quantum Computing middleware. Addressing the limitations in scientific software development of general-purpose proprietary models, we explore how lightweight, open-source Large Language Models (LLMs) provided with a custom workflow architecture compare. In detail, we experiment with two complementary paradigms: a Retrieval-Augmented Generation pipeline for high-precision information retrieval, and an autonomous agentic workflow for complex software engineering tasks. We observe that this hybrid approach significantly reduces hallucination rates in code generation compared to a proprietary baseline, achieving a peak accuracy of 90.2% with relatively small open-source models of size up to 30B parameters. Furthermore, the agentic framework exhibits advanced coding capabilities, automating the resolution of maintenance issues and new features requests, or by prototyping larger-scale refactors of the codebase, such as producing a compiled Rust module with bindings of an original pure python package, Qibo in our case. The LLM workflows used for our analysis are integrated into a user interface and a Model Context Protocol server, providing an accessible tool for Qibo developers.
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.
The integration of large language models (LLMs) into scientific research is accelerating the realization of autonomous ``AI Scientists.'' While recent advancements have empowered AI to formulate hypotheses and design experiments, a critical gap remains in the execution of these tasks, particularly in the domain of quantum computing (QC). Executing quantum algorithms requires not only generating code but also managing complex computational resources such as QPUs and high-performance computing (HPC) clusters. In this paper, we propose an AI-driven framework specifically designed to bridge this execution gap through the implementation of a Model Context Protocol (MCP) server. Our system enables an LLM agent to process natural language prompts submitted as part of a job, autonomously executing quantum computing workflows by invoking our tools via the MCP. We demonstrate the framework's capability by performing essential quantum algorithmic primitives, including sampling and computation of expectation values. Key technical contributions include the development of an MCP server for quantum execution, a pipeline for interpreting OpenQASM code, an automated workflow with CUDA-Q for the ABCI-Q hybrid platform, and an asynchronous execution pipeline for remote quantum hardware using the Quantinuum emulator via CUDA-Q. This work validates that AI agents can effectively abstract the complexities of hardware interaction through an MCP-based architecture, thereby facilitating the automation of practical quantum research.
Programming quantum circuits at the OpenQASM level is essential for achieving hardware-aware optimization and reliable execution on noisy intermediate-scale quantum (NISQ) devices, yet it remains challenging due to the need for domain-specific planning, iterative code synthesis, and low-level calibration. In this paper, we present QAgent, the first autonomous multi-agent framework for end-to-end OpenQASM code generation. QAgent integrates schema-aware task planning, example- and tool-driven code synthesis, and hardware-aware calibration within a unified planning-synthesis-calibration workflow. The system leverages retrieval-augmented generation (RAG) to access structured kernel knowledge, examples, and backend constraints, and employs coordinated multi-agent reasoning with iterative execution feedback to ensure correctness. We evaluate QAgent on 12 representative quantum kernels and their compositions across five large language models (LLMs). Results show that QAgent improves Pass@1 accuracy by 47-70% on single-kernel tasks and achieves over 88% accuracy on multi-kernel workflows for large models, substantially outperforming existing baselines. Furthermore, under realistic hardware frequency drift, QAgent maintains near-unit execution fidelity through automated calibration, whereas SDK-based LLM methods suffer significant degradation. These results demonstrate that integrating planning, synthesis, and calibration is critical for reliable quantum program generation. The implementation of QAgent is open-sourced at https://github.com/fuzhenxiao/QAgent
Code Large Language Models (Code LLMs) have emerged as powerful tools, revolutionizing the software development landscape by automating the coding process and reducing time and effort required to build applications. This paper focuses on training Code LLMs to specialize in the field of quantum computing. We begin by discussing the unique needs of quantum computing programming, which differ significantly from classical programming approaches or languages. A Code LLM specializing in quantum computing requires a foundational understanding of quantum computing and quantum information theory. However, the scarcity of available quantum code examples and the rapidly evolving field, which necessitates continuous dataset updates, present significant challenges. Moreover, we discuss our work on training Code LLMs to produce high-quality quantum code using the Qiskit library. This work includes an examination of the various aspects of the LLMs used for training and the specific training conditions, as well as the results obtained with our current models. To evaluate our models, we have developed a custom benchmark, similar to HumanEval, which includes a set of tests specifically designed for the field of quantum computing programming using Qiskit. Our findings indicate that our model outperforms existing state-of-the-art models in quantum computing tasks. We also provide examples of code suggestions, comparing our model to other relevant code LLMs. Finally, we introduce a discussion on the potential benefits of Code LLMs for quantum computing computational scientists, researchers, and practitioners. We also explore various features and future work that could be relevant in this context.
Quantum algorithms and quantum hardware are advancing towards a promising paradigm for scientific applications. However, translating domain-specific problems into executable hybrid quantum-classical workflows remains a significant barrier for application researchers due to the required expertise in quantum algorithms, nuances in quantum programming, and hardware-aware system integration. At the same time, AI and primarily LLM based agents are increasingly capable of interpreting natural-language intent, reasoning over complex workflows, and translating high-level objectives into executable code and building computational pipelines. In this work, we introduce SQD Agent, an LLM-based agentic framework that translates natural-language user intent into executable workflows for Quantum Chemistry applications where algorithms from the Sample-Based Quantum Diagonalization (SQD) family are used. By automating this translation, SQD Agent reduces the level of human expertise and configuration overhead required, thereby simplifying experimentation in hybrid quantum-classical settings for application researchers new to quantum. SQD Agent adopts a modular and extensible architecture that supports seamless integration of heterogeneous quantum backends, classical solvers, and workflow components, ensuring adaptability to rapidly evolving quantum ecosystems. The framework further incorporates interactive capabilities for on-demand profiling, bottleneck analysis, resource optimization, intelligent result caching, and convergence visualization. Key features include quantum chemistry experiments, error mitigation on real quantum hardware, together with analysis of candidate mitigation schemes in terms of their potential error-recovery behavior and computational budget, helping users understand their practical trade-offs and decide which strategies to explore in subsequent experiments.