We’re Using AI to Discover New Quantum Algorithms
In a follow-up to our recent work with Hiverge using AI to discover algorithms for quantum chemistry, we’ve teamed up with Hiverge, Amazon Web Services (AWS) and NVIDIA to explore using AI to improve algorithms for combinatorial optimization.
With the rapid rise of Large Language Models (LLMs), people started asking “what if AI agents can serve as on-demand algorithm factories?” We have been working with Hiverge, an algorithm discovery company, AWS, and NVIDIA, to explore how LLMs can accelerate quantum computing research.
Hiverge – named for Hive, an AI that can develop algorithms – aims to make quantum algorithm design more accessible to researchers by translating high-level problem descriptions in mostly natural language into executable quantum circuits. The Hive takes the researcher’s initial sketch of an algorithm, as well as special constraints the researcher enumerates, and evolves it to a new algorithm that better meets the researcher’s needs. The output is expressed in terms of a familiar programming language, like Guppy or NVIDIA CUDA-Q, making it particularly easy to implement.
The AI is called a “Hive” because it is a collective of LLM agents, all of whom are editing the same codebase. In this work, the Hive was made up of LLM powerhouses such as Gemini, ChatGPT, Claude, Llama, as well as NVIDIA Nemotron, which was accessed through AWS’ Amazon Bedrock service. Many models are included because researchers know that diversity is a strength – just like a team of human researchers working in a group, a variety of perspectives often leads to the strongest result.
Once the LLMs are assembled, the Hive calls on them to do the work writing the desired algorithm; no new training is required. The algorithms are then executed and their ‘fitness’ (how well they solve the problem) is measured. Unfit programs do not survive, while the fittest ones evolve to the next generation. This process repeats, much like the evolutionary process of nature itself.
After evolution, the fittest algorithm is selected by the researchers and tested on other instances of the problem. This is a crucial step as the researchers want to understand how well it can generalize.
In this most recent work, the joint team explored how AI can assist in the discovery of heuristic quantum optimization algorithms, a class of algorithms aimed at improving efficiency across critical workstreams. These span challenges like optimal power grid dispatch and storage placement, arranging fuel inside nuclear reactors, and molecular design and reaction pathway optimization in drug, material, and chemical discovery—where solutions could translate into maximizing operational efficiency, dramatic reduction in costs, and rapid acceleration in innovation.
In other AI approaches, such as reinforcement learning, models are trained to solve a problem, but the resulting "algorithm" is effectively ‘hidden’ within a neural network. Here, the algorithm is written in Guppy or CUDA-Q (or Python), making it human-interpretable and easier to deploy on new problem instances.
This work leveraged the NVIDIA CUDA-Q platform, running on powerful NVIDIA GPUs made accessible by AWS. It’s state-of-the art accelerated computing was crucial; the research explored highly complex problems, challenges that lie at the edge of classical computing capacity. Before running anything on Quantinuum’s quantum computer, the researchers first used NVIDIA accelerated computing to simulate the quantum algorithms and assess their fitness. Once a promising algorithm is discovered, it could then be deployed on quantum hardware, creating an exciting new approach for scaling quantum algorithm design.
More broadly, this work points to one of many ways in which classical compute, AI, and quantum computing are most powerful in symbiosis. AI can be used to improve quantum, as demonstrated here, just as quantum can be used to extend AI. Looking ahead, we envision AI evolving programs that express a combination of algorithmic primitives, much like human mathematicians, such as Peter Shor and Lov Grover, have done. After all, both humans and AI can learn from each other.
About Quantinuum
Quantinuum, the world’s largest integrated quantum company, pioneers powerful quantum computers and advanced software solutions. Quantinuum’s technology drives breakthroughs in materials discovery, cybersecurity, and next-gen quantum AI. With over 500 employees, including 370+ scientists and engineers, Quantinuum leads the quantum computing revolution across continents.
- Mitsui & Co. and Mitsubishi Electric demonstrated one of the world’s largest approximate Quantum Fourier Transforms (QFT) on Quantinuum Helios, scaling from prior records to 98 physical qubits.
- The collaboration also implemented a logical QFT using a QEC (Quantum Error Correction) code with up to 12 logical qubits.
- The work highlights Quantinuum’s accuracy and flexible architecture.
While there is ongoing debate around the pace of quantum computing’s development, a more grounded way to assess progress is through concrete demonstrations of foundational algorithms at meaningful scale. In this context, Mitsui & Co. and Mitsubishi Electric are taking a pragmatic view of quantum progress—focusing on how close the field is to executing core algorithmic primitives that underpin many potential industrial applications, rather than relying on abstract milestones or timelines.
In a new white paper, the industrial giants teamed up with Quantinuum to measure how close we are to running the Quantum Fourier Transform (QFT), a widely-used algorithmic primitive, at scales necessary for industrial applications. In the process, the team successfully ran one of the largest instances of the approximate QFT ever demonstrated. This achievement matters because the QFT is an essential primitive that underpins many of the quantum algorithms expected to deliver practical advantages.
You may have heard of the (classical) Fourier transform (FT), due to its ubiquity throughout modern computing. The FT is essential in everything from image analysis to data compression, with almost limitless applications in between. The quantum Fourier transform (QFT) is similar; it’s used in everything from chemistry to finance.
Because the QFT is a foundational primitive underpinning many quantum algorithms, demonstrating it at larger scales and higher fidelity is a practical way to measure quantum computing readiness. This is exactly the type of benchmarking that organizations should consider to understand where today’s systems are useful, and to see how fault-tolerant approaches are progressing. Ultimately, algorithm-level benchmarking like this is one of the most useful ways to understand not just where we are, but where we are going.
A Transformative Approach
Primitives like Fourier Transform are so widespread because they simplify problems by transforming them into something that is easier to deal with. At Quantinuum, we are very interested in transforms: not only are they crucial for industrial applications but they can also simplify algorithms, making them possible to run now instead of later. This ‘transformational’ approach extends beyond the QFT - other transforms exist, and we have even invented our own quantum-native transforms.
Using our Helios quantum computer and Guppy language, the joint team explored running the QFT on both physical qubits and on logical qubits, showing that fault tolerance is progressing quickly. Running the QFT on 98 physical qubits; the paper shows a clear progression from previous results.
Then, using the Steane code, one of the best-studied quantum error correcting codes, the team used Helios’ 98 physical qubits to form 12 logical qubits, successfully running the QFT with the mechanisms of quantum error correction interwoven into the algorithm. This marks a crucial step forward for the field.
Foundational Progress
Taken together, these results provide a more concrete lens through which to view progress in quantum computing: not as abstract projections, but as measurable advances in the execution of foundational algorithms at increasing scale. By benchmarking the Quantum Fourier Transform on both physical and logical qubits, Mitsui & Co. and Mitsubishi Electric are helping to clarify what today’s hardware can already achieve, and where fault-tolerant approaches begin to extend those limits.
More broadly, the organizations best positioned to benefit from quantum computing will be those that focus on these foundational capabilities early, and use them to build a clear, evidence-based understanding of how the technology fits into their business goals.
It is believed that unlocking answers to some of the most complex scientific and industrial problems will require the seamless integration of high-performance computing (HPC), generative AI (GenAI), and quantum computing. Toward this goal, Quantinuum, NVIDIA, and a major pharmaceutical company have successfully demonstrated the first step in a proof-of-principle framework designed to connect these three distinct computing paradigms for industrially relevant computational chemistry.
This milestone, enabled by three industry leaders and experts in their respective domains, serves as a foundational capability that could support the development of future hybrid quantum-AI workflows to help optimize industrial research and development (R&D).
The potential value is a path toward more automated, repeatable, and scalable workflows for translating chemistry problems into executable quantum programs—capabilities that could eventually make hybrid computing easier to deploy in industrial R&D.
The GenQAI Framework
The framework, termed Generative Quantum AI (GenQAI), involved a quantum computer simulating a pharmaceutical compound using programming instructions generated by an AI model, which itself was trained on quantum data that was simulated using HPC.
While the vision for GenQAI explores how future industrial simulation workflows might be optimized by training AI models using quantum data derived directly from a quantum computer, the framework currently consists of four main technical steps:
- Simulating quantum data: The process began by simulating quantum data with NVIDIA accelerated computing using NVIDIA CUDA-Q.
- Fine-tuning the AI: This simulated quantum data was used to fine-tune a pre-trained AI model from the open NVIDIA Nemotron family.
- Generating instructions: The AI model then generated quantum circuits, which are the programming instructions required for the quantum simulation.
- Validating accuracy: To validate the results, the circuits were run on Quantinuum’s Helios quantum computer using its InQuanto quantum chemistry platform.
The core novelty of this development lies within the process of the framework itself. In this proof-of-principle experiment, an AI model fine-tuned on simulated quantum data generated circuits that were successfully executed and validated on Quantinuum’s Helios system. Rather than delivering an immediate commercial advantage, this achievement establishes a credible, verifiable baseline for how HPC, AI, and quantum computing can function in tandem.
The Case Study
The validation of the framework represents an early step toward the goal of developing scalable architectures for the pharmaceutical industry.
With a shared view toward eventually scaling the framework for pharmaceutical R&D applications, the researchers simulated a pharmaceutical compound: imipramine. This anti-depressant was chosen because it serves as a model compound for drug degradation and shelf-life studies, which are standard components of the pharmaceutical R&D lifecycle.
Developing hybrid infrastructure that enterprises may adopt requires a deep, coordinated effort among domain experts. As such, this successful test highlights the value of combining the strengths of a quantum computing hardware and software leader (Quantinuum), with a hybrid-quantum classical platform (NVIDIA), and a leading enterprise end-user to build and test future computing capabilities for industrial chemistry.
Scaling the Framework
Although demonstrated on a pharmaceutical compound, the architecture could eventually inform similar molecular-simulation workflows in sectors such as energy, agriculture, advanced materials, and electronics. At this stage, it provides a reference for further testing and development.
Engage Further
Access the paper here to explore the full technical details of this demonstration and contact our team to learn more about joining Quantinuum’s enterprise partner network.
Quantinuum is pleased to announce that applications are now open for the Quantinuum SG Grand Challenge 2026, a global innovation challenge designed to bring together researchers, developers, scientists and innovators to explore practical applications of quantum computing.
Organized by Quantinuum and supported by Singapore's National Quantum Office and Aqora, the three-month program aims to foster collaboration across academia, industry and the quantum developer community while supporting the continued growth of Singapore's quantum ecosystem.
A Platform for Quantum Computing Innovation
Participants will work in teams to develop solutions across a range of challenge areas, including chemistry and molecular simulation, optimization, AI for quantum systems, quantum error correction, condensed matter and materials science, and open innovation. Throughout the program, participants will have access to mentoring, technical enablement and Quantinuum quantum computing resources.
Singapore Grand Finale
Selected finalist teams will be invited to present their work at the Grand Finale hosted in Singapore before representatives from academia, and industry. The event will celebrate innovative applications of quantum computing while providing an opportunity for participants to engage with Singapore's growing quantum community.
Join the Challenge
The Quantinuum SG Grand Challenge welcomes participants from around the world. Whether you are an experienced quantum researcher or beginning your quantum computing journey, the program offers an opportunity to collaborate, learn and contribute to the development of practical quantum applications.
Applications are now open. Spaces are limited and subject to review and approval.