Untangling the Mysteries of Knots with Quantum Computers

• SoftBank Corp. and Quantinuum articulated a roadmap connecting quantum algorithms, hardware evolution, and commercial applications, helping organizations understand when quantum computing can address real-world challenges.
• The analysis demonstrates that quantum value will emerge in stages, with early opportunities in data analysis and longer-term breakthroughs in scientific computing as fault-tolerant systems mature.
• The work provides a practical planning framework for enterprises preparing to integrate quantum computing alongside AI and classical high-performance computing infrastructure in quantum-AI data centers.

Quantum computing is increasingly moving from exploratory discussion to structured enterprise planning. As organizations begin to assess where and when quantum technologies may deliver real business impact, a new class of work is emerging: integrated roadmaps that connect algorithmic feasibility, hardware development, and commercial opportunity.

A recent white paper from SoftBank Corp. and Quantinuum represents one of the most comprehensive examples of this approach to date. Rather than treating quantum computing as a distant, abstract capability, the study constructs a detailed, quantitative framework for understanding how real-world use cases evolve as hardware matures—and what this means for enterprise strategy.

A Comprehensive Roadmap

The SoftBank–Quantinuum white paper is broad in scope. It attempts to answer a fundamental question:

Which real-world problems can benefit from quantum computation, at what scale, with what accuracy requirements, and under what hardware conditions?

To address this, the study adopts a structured methodology that connects:

• Algorithmic resource estimates (logical qubits, circuit depth, gate counts)
• Explicit error correction assumptions and overhead models
• Hardware roadmaps across multiple generations
• Timelines for when specific classes of problems may become feasible

Two representative domains anchor the analysis:

• ‍Quantum chemistry, particularly excited-state dynamics and photochemical processes‍
• Topological data analysis (TDA), including graph-based structure and anomaly detection

These domains were selected because they combine industrial relevance with computational structures that scale poorly on classical systems but map naturally onto quantum approaches.

Quantum chemistry is closely tied to materials science, energy systems, and the development of sustainable technologies. TDA, by contrast, offers tools for understanding complex data structures in networks, finance, and large-scale systems—where identifying structure and anomalies is increasingly critical.

Together, they illustrate how quantum computing may create value across both deep scientific domains and high-impact data applications.

An important caveat is that the resulting roadmap assumes a widely-studied but inefficient error correcting code. As more error correcting codes come online, the resources required to run algorithms will shrink. That means that the timelines detailed in this work can be thought of as “worst case” scenarios, which adds to the value by setting out a clear limit.

A distinguishing feature of the work is its emphasis on implementation over abstraction. Rather than relying solely on theoretical models, the study explicitly constructs quantum circuits and executes them on Quantinuum’s Helios and H2 system.

Parallel Paths to Value

A notable insight from the study is that quantum value creation will not follow a single linear path.

Instead, two complementary regimes are expected to emerge:

• In quantum chemistry, the focus is on fault-tolerant, logical-qubit-based computation, where error correction is essential for scaling toward meaningful scientific and industrial outcomes.
• In TDA, value can emerge earlier, where partial quantum advantage may already support useful computational tasks without full error correction.

This dual-track structure is important: it shows that quantum computing is not a single “threshold technology,” but a spectrum of capabilities that unlock value at different stages of maturity.

The Vision for Quantum Industrialization

The framework ultimately supports a broader strategic vision: the evolution of Quantum AI Data Centers—hybrid infrastructures where quantum processors operate alongside AI and classical HPC systems.

For enterprises, the implication is clear: quantum computing readiness is no longer about speculation. It is about structured preparation, disciplined modeling, and early engagement with the full stack of capabilities that will define the next generation of computational infrastructure.

Every year, The IEEE International Conference on Quantum Computing and Engineering – or IEEE Quantum Week – brings together engineers, scientists, researchers, students, and others to learn about advancements in quantum computing. This year’s conference, from September 13th - 18th in Toronto, Canada, will focus on translating research into real-world impact through the convergence of generative AI, distributed quantum systems, and quantum software engineering.

Throughout IEEE Quantum Week, our quantum experts will be on-site to share insights on upgrades to our hardware, enhancements to our software stack, our path to error correction, and more.

Meet our team at Booth #501 and join the below sessions to discover how Quantinuum is forging the path to fault-tolerant quantum computing with our integrated full-stack.

Keynote with Quantinuum's CEO, Dr. Rajeeb Hazra

September 14^th

5:00 – 6:30pm | 800 Hall G
Quantum computing has passed the point where error correction is theoretical. What comes next depends on systems that hold logical performance steady and do real work at scale. On September 14^th, join Quantinuum’s CEO Dr. Rajeeb Hazra for his keynote session on “Logically Speaking: The Next Era of Error Correction” where he will explore what the next era of quantum computing requires: shared definitions of logical performance, and benchmarks built on real workloads.

Speaking Sessions

September 13^th

11:00 – 11:12am | Location: 601A/B
Workshop: QGenAI: Synergies between Quantum Computing and Generative Artificial Intelligence
Finding Compatible Datasets for Quantum Generative Modeling
Presenting Author: Chen-Yu Liu

September 14^th

1:00 – 1:20pm | Location: 701B
Workshop: Q3-Control: Integrated Systems for Quantum Computing, Sensing, and Networking
Cryo-ASICs for Scalable Control
Speaker: Dr. Patty Lee

September 15^th

2:30 – 3:30pm | Exhibit Hall (informal event)
Workshop: Q3-Control: Integrated Systems for Quantum Computing, Sensing, and Networking
The Quantum Spectrum
Speaker: Dr. Patty Lee

3:00 – 4:30pm | Location: 801A
Where Quantum-HPC Integration Actually Stands in 2026
Panelist: Neal Erickson

3:00 – 4:30pm | Location: 718A
From Research to Commercialization: Defining the Quantum Workforce for the Next Five Years
Panelist: Kortny Rolston-Duce

September 16^th

10:00 – 11:30am | Location: 801B
Who Will Turn Quantum Computing into Value? Specialists, Domain Experts, and the Workforce Gap
Panelist: Enrico Rinaldi

September 17^th

10:00 – 11:30am | Location: 701B
International Workshop on Quantum Computing for Power Systems: From Optimization Algorithms to Grid-Scale Applications | Session 1
Organizer: Kortny Rolston-Duce

10:00 – 11:30am | Location: 714A
openQSE: Co-Designing the Quantum-HPC Software Stack from Applications to Control Systems | Session 1
Speaker: Neal Erickson

10:00 – 11:30am
The Impact of Qubit Connectivity on Quantum Advantage in Noisy IQP Circuits
Presenting Author: Leonardo Placidi

10:15 – 11:00 am | Location: 601A/B
Workshop: AI for Circuit Synthesis, Optimization, and Discovery
Automated near-term quantum algorithm discovery
Speaker: Konstantinos Meichanetzidis

11:00 – 11:15am | Location: 601A/B
Workshop: AI for Circuit Synthesis, Optimization, and Discovery
Fast Stabilizer State Preparation via AI-Optimized Graph Decimation
Presenting Author: Jasmine Brewer

1:00 – 1:15pm | Location: 601A/B
Workshop: AI for Circuit Synthesis, Optimization, and Discovery
Reinforcement Learning for Adaptive Composition of Quantum Circuit Optimisation Passes
Speaker: Gabriel Matos

1:00 – 1:20am | 718B
Quantum Software 2.6: current challenges and headways in quantum software | Session 1
Quantum compilation and hybrid compilation
Speaker: Ross Duncan

1:00 – 2:30pm | Location: 714A
openQSE: Co-Designing the Quantum-HPC Software Stack from Applications to Control Systems | Session 2
Speaker: Phillipp Seitz

1:45 – 2:00pm | Location: 601A/B
Workshop: AI for Circuit Synthesis, Optimization, and Discovery
Graph-Theoretic Quantum Circuit Optimization with the ZX-Calculus and Gumbel AlphaZero
Speaker: Alexander Koziell-Pipe

2:00 – 2:15pm | Location: 601A/B
Workshop: AI for Circuit Synthesis, Optimization, and Discovery
Reusable Equivariant Neural Compilers for Matrix-Group Quantum Circuit Synthesis
Speaker: Richie Yeung

3:30 - 4:00pm | Location: 715B
Workshop: 4th Workshop on Quantum Computing for Natural Sciences: Technology and Applications
Quantum Algorithms
Speaker: Setso Metodi

September 18^th

10:00 – 11:30am | Location: 801B
Scalable QPU architectures
Panelist: Setso Metodi

AI + quantum computing: Quantinuum, NVIDIA, and Pfizer have combined transformer-based generative AI with quantum computing to automatically generate high-quality quantum chemistry circuits more efficiently than traditional optimization methods.

Practical pharma impact: The approach was used to prepare molecular ground states and validated on Quantinuum’s Helios hardware, demonstrating a path toward larger-scale computational chemistry and drug discovery.

Long-term vision: The team aims to build quantum foundation models that learn from increasingly complex quantum data, eventually enabling AI to design circuits for molecules too large for classical simulation.

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Quantum computing has long promised a future that expands what we can do with compute — for example, in molecular simulation, materials discovery, or pharmaceuticals development. But between that promise and practical utility sits a stubborn bottleneck: quantum state preparation.

To run any algorithm on a quantum computer, you must first put the qubits in the right starting state. Think of it like setting up a Rube Goldberg machine- except in this case, you’re not sure exactly which initial setup will give you the results you want. This is what makes quantum state preparation so important: your choice of initial state dictates the accuracy and cost of the rest of the calculation.

We teamed up with NVIDIA and Pfizer to tackle this problem, with an eye towards developing meaningful industrial workflows. The result is a new generative quantum AI framework, called ADAPT-GQE, which we consider to be a canonical instance of GenQAI. ADAPT-GQE uses quantum data to train transformer models that ultimately synthesize quantum chemistry circuits faster, with better outcomes, in a sort of ‘virtuous cycle’.

Ultimately, this means we have developed a new interface between quantum computing and AI. By treating quantum circuit generation as a language modelling problem, we now have a system that can generate high-quality ground-state preparation circuits - with comparable or improved state preparation accuracy.

The Magic – and Difficulty – of Computational Chemistry

The goal of computational chemistry is to learn about chemical properties without performing expensive, time-consuming, and sometimes dangerous “wet-lab” experiments.

In principle, you can replace the majority of your physical experiments with computer simulations, saving billions of dollars and years of time.

In reality, computational chemistry is very tricky. To accurately simulate a chemical inside of a computer, you have to build it from the ground up. You start with a collection of atoms (in the case of imipramine, you have 19 Carbon atoms, 24 Hydrogen atoms, and 2 Nitrogen atoms). Then, like Nature’s ‘lego’, you assemble those atoms into a molecule: you set bond lengths, strengths, angles, interactions, and so on.

This is not straightforward: a single molecule can exist in many forms; with different angles, rotations, etc. We will call these different forms ‘conformations’.

Then, to actually estimate chemical properties, or to explore chemical reaction pathways, you have to reproduce the detailed physics that goes on at the atomic level: take your chosen conformation then figure out how each orbital is occupied, how the electrons are interacting with each other or the atomic nuclei, how is the addition of heat or a catalyst going to affect things.... it gets complicated, quickly.

Despite all this, computational chemistry is a powerhouse in pharmaceutical development. Right now, pharmaceutical companies save money and time by simulating as much as they can on computers, avoiding time consuming and expensive laboratory experiments. However, even with ~50 years of development, the existing classical methods have very real limitations.

This is where quantum computing comes in: this new computational paradigm can elide those limitations because it has many of the “hard parts” (like superposition or entanglement) natively encoded. Used correctly, quantum computing promises to break old barriers, further improving margins for pharma companies across the globe while contributing to meaningful, impactful, discoveries.

A Virtuous Cycle: Using Quantum Data to Train AI, Which Then Designs Better Quantum Circuits

While quantum computational chemistry is one of the strongest candidates for near-term quantum advantage, current hardware is still in the earlier stages of development. With limited qubits and error rates, algorithm designers need to make every gate count, keep circuits shallow, and be able to tolerate some level of noise.

This is where generative AI enters the picture.

Instead of hand-designing chemistry circuits and laboriously experimenting to see how well they run, there is another idea: what if we trained an AI to solve the problems that quantum computational chemistry faces?

Using this approach, not only can we save time and resources; but we can shorten the timeline to realize practical results. With better state prep and other circuits, applications that were once considered far in the future come into view.

Our first attempt at this is called ADAPT-GQE. The central idea behind ADAPT-GQE is deceptively simple: instead of laboriously searching for good quantum circuits from scratch, train a transformer model to generate them directly.

Importantly, the framework is model-agnostic, which we showed by deploying it on complementary transformer architectures - Nemotron (a pretrained LLM) and Gemma (trained from scratch).

From Iterative Optimization to Generative Models

The initial goal here is to find the ‘ground state’ of the molecule imipramine (this is the electronic state with the smallest amount of energy stored inside it). To do this, you have to find the right ‘state preparation circuit’, as described above.

Until now, a leading method for finding the ground state with quantum computers was the ‘Variational Quantum Eigensolver (VQE)’, a hybrid quantum-classical approach. The VQE process starts with a ‘guess’ circuit for a particular conformation of the molecule. The quantum computer runs the circuit to measure the associated energy of the molecule. This result is fed back into a classical optimizer that then tweaks the circuit parameters, hopefully resulting in one with a lower molecular energy. This loop repeats until a minimum energy is found.

Unfortunately, VQE has a few severe limitations that make it infeasible for widespread use. The recently proposed ADAPT-VQE was a crucial step forward meant to address some of the issues with “plain” VQE. In ADAPT-VQE, instead of starting with a guess for the initial circuit, the process builds a circuit in steps by selecting operators from a pool(typically using gradient information) and optimizing. This approach can be more effective, but unfortunately still grows too large too quickly.

This is where the joint team jumped in.

Combining the best of all worlds, the team’s new framework, ADAPT-GQE, combines AI with the ADAPT-VQE to create something entirely new – and something that, so far, is a scalable, hardware-validated pathway toward automated quantum circuit synthesis.

First, transformers (in this case, Nemotron and Gemma) are trained via supervised fine-tuning on ADAPT-VQE data. In this way, the old method isn’t thrown away but is instead treated as a high-quality data-producing “oracle”.

Then, once the transformer has been initially trained, it defines a distribution over circuits, each one with some probability of corresponding to the ground state. This distribution can be used in a fine-tuning loop, for example, reinforcement learning. In reinforcement learning, the framework takes a circuit from that distribution, runs it, and measures the energy. It feeds the results back into the transformer, which adjusts its distribution. Over time, the model learns to prioritize circuits that prepare increasingly accurate ground states.

Crucially, reinforcement learning allows the system to surpass its original training data instead of merely imitating it. The model is no longer acting as a compressed lookup table for ADAPT-VQE. It begins exploring novel circuit configurations that may outperform the teacher algorithm itself. This is one of the most important conceptual shifts in the project.

In this case, instead of running all the initial circuits on Quantinuum’s Helios, the reinforcement learning circuits were run using NVIDIA accelerated computing and the CUDA-Q platform, simulating a quantum processor.

Finally, once the transformers are optimized via reinforcement learning, the best resulting circuits are validated for accuracy and feasibility, by running them using InQuanto and Nexus on Quantinuum’s newest hardware, Helios. With InQuanto v5.2, users can now interface directly with both the Helios quantum computer and the Selene quantum emulator through Nexus.

This powerful combination of InQuanto and Nexus enabled the execution one of the largest AI-generated quantum chemistry circuits to date on a quantum computer; helping to turn the promise of quantum computing into a practical tool for pharmaceutical development.

Teaching a Transformer

Looking farther in the future, the researchers envision something much larger than a single molecular benchmark.

For bigger and more complex molecules, ADAPT-VQE won’t work in the first place as the initial training “oracle”. In addition, the molecular energy calculations used in the reinforcement learning grow too large for classical systems simulating quantum computers, so the quantum processor becomes essential.

Luckily, this is not a problem. The ultimate goal of the ADAPT-GQE framework is to develop a “curriculum” for the transformers. This means instead of re-training them for every new molecule, you instead keep what you already learned, and expand your knowledge from there.

By initially teaching it on molecules that are smaller, and that can be fully simulated, you ensure it learns on good data that can be double checked using known methods. From there, you can carefully build up the complexity to see how the transformer learns. Eventually, you hope to train it on molecules that can’t be simulated classically, using purely quantum data, all the while getting closer to the complexity levels you’re chasing.

This penultimate result is called a ‘foundation model’, which is a massive AI neural network trained on vast, broad datasets that can be adapted to a wide variety of downstream tasks. In this case, the team is building the very ‘foundations’ of a model that can solve the ‘electronic structure problem’, which is the core computational challenge lying at the heart of quantum (and classical) computational chemistry.

A New Interface Between AI and Quantum Computing

What makes this work particularly interesting is that it treats quantum circuit generation as a language modeling problem: circuits become sequences, transformers learn distributions over those sequences, and reinforcement learning optimizes them against physical reward functions.

The result is an AI system capable of proposing quantum circuits that were never explicitly programmed by humans.

That does not mean generative AI is replacing physics or chemistry. Instead, it is becoming a new interface layer for navigating unimaginably large search spaces that traditional optimization methods struggle to explore efficiently.

For quantum chemistry, that could become transformative.

If successful, frameworks like ADAPT-GQE may eventually allow researchers to synthesize useful quantum circuits for molecular systems too large for classical computation, accelerating everything from materials discovery to pharmaceutical design.

The broader implication is difficult to ignore: foundation models may eventually extend beyond language, images, and code — and into the fabric of physical reality itself.