Automated Quantum Algorithm Discovery for Quantum Chemistry
ԹϺ, the world's leading quantum computing company, and Hiverge, a Cambridge-based startup developing an engine for automated algorithm discovery, have initiated a collaboration on quantum algorithm discovery.
December 11, 2025
ܳٳǰ: ԹϺ (alphabetical order): Eric Brunner, Steve Clark, Fabian Finger, Gabriel Greene-Diniz, Pranav Kalidindi, Alexander Koziell-Pipe, David Zsolt Manrique, Konstantinos Meichanetzidis, Frederic Rapp Hiverge (alphabetical order):Alhussein Fawzi, Hamza Fawzi, Kerry He, Bernardino Romera Paredes, Kante Yin
What if every quantum computing researcher had an army of students to help them write efficient quantum algorithms? Large Language Models are starting to serve as such a resource.
ԹϺ’s processors offer world-leading fidelity, and recent experiments show that they have surpassed the limits of classical simulation for certain computational tasks, such as simulating materials. However, access to quantum processors is limited and can be costly. It is therefore of paramount importance to optimise quantum resources and write efficient quantum software. Designing efficient algorithms is a challenging task, especially for quantum algorithms: dealing with superpositions, entanglement, and interference can be counterintuitive.
To this end, our joint team used AI platform for automated algorithm discovery, the Hive, to probe the limits of what can be done in quantum chemistry. The Hive generates optimised algorithms tailored to a given problem, expressed in a familiar programming language, like Python. Thus, the Hive’s outputs allow for increased interpretability, enabling domain experts to potentially learn novel techniques from the AI-discovered solutions. Such AI-assisted workflows lower the barrier of entry for non-domain experts, as an initial sketch of an algorithmic idea suffices to achieve state-of-the-art solutions.
In this initial proof-of-concept study, we demonstrate the advantage of AI-driven algorithmic discovery of efficient quantum heuristics in the context of quantum chemistry, in particular the electronic structure problem. Our early explorations show that the Hive can start from a naïve and simple problem statement and evolve a highly optimised quantum algorithm that solves the problem, reaching chemical precision for a collection of molecules. Our high-level workflow is shown in Figure 1. Specifically, the quantum algorithm generated by the Hive achieves a reduction in the quantum resources required by orders of magnitude compared to current state-of-the-art quantum algorithms. This promising result may enable the implementation of quantum algorithms on near-term hardware that was previously thought impossible due to current resource constraints.
Figure 1: Workflow: A scientist prompts Hiverge's platform, the Hive, with the molecule of interest and a sketch of a quantum algorithm. The goal of the quantum algorithm is to find the ground state energy of the molecule. The Hive evolves the sketch into an efficient version that solves the problem.
The Electronic Structure Problem in Quantum Chemistry
The electronic structure problem is central to quantum chemistry. The goal is to prepare the ground state (the lowest energy state) of a molecule and compute the corresponding energy of that state to chemical precision or beyond. Classically, this is an exponentially hard problem. In particular, classical treatments tend to fall short when there are strong quantum effects in the molecule, and this is where quantum computers may be advantageous.
The paradigm of variational quantum algorithms is motivated by near-term quantum hardware. One starts with a relatively easy-to-prepare initial state. Then, the main part of the algorithm consists of a sequence of parameterised operators representing chemically meaningful actions, such as manipulating electron occupations in the molecular orbitals. These are implemented in terms of parameterised quantum gates. Finally, the energy of the state is measured via the molecule’s energy operator, the “Hamiltonian”, by executing the circuit on a quantum computer and measuring all the qubits on which the circuit is implemented. Taking many measurements, or “shots”, the energy is estimated to the desired precision. The ground state energy is found by iteratively optimising the parameters of the quantum circuit until the energy converges to a minimum value. The general form of such a variational quantum algorithm is illustrated in Figure 2.
Figure 2: A variational quantum algorithm is defined by a function select_next_operator that iteratively constructs a parameterised quantum circuit as a sequence of operators [O1(θ1),O2(θ2),O3(θ3), ...], and a function update_parameters that optimises its parameters; these functions update the quantum circuit and refine it to its final form that prepares the ground state. The Hive evolves sophisticated versions of these functions starting from trivial versions, written in a familiar programming language, producing a novel, efficient variational quantum algorithm that solves the problem.
The main challenge in these frameworks is to design an appropriate quantum circuit architecture, i.e. find an efficient sequence of operators, and an efficient optimisation strategy for its parameters. It is important to minimise the number of quantum operations in any given circuit, as each operation is inherently noisy and the algorithm’s output degrades exponentially. Another important quantum resource to be minimised is the total number of circuits that need to be evaluated to compute the energy values during the optimisation of the circuit parameters, which is time-consuming.
To meet these challenges, we task the Hive with designing a variational quantum algorithm to solve the ground state problem, following the workflow shown in Figure 1. The Hive is a distributed evolutionary process that evolves programs. It uses Large Language Models to generate mutations in the form of edits to an entire codebase. This genetic process selects the fittest programs according to how well they solve a given problem. In our case, the role of the quantum computer is to compute the fitness, i.e., the ground state energy. Importantly, the Hive operates at the level of a programming language; it readily imports and uses all known libraries that a human researcher would use, including ԹϺ’s quantum chemistry platform, InQuanto. In addition, the Hive can accept instructions and requests in natural language, increasing its flexibility. For example, we encouraged it to seek parameter optimisation strategies that avoid estimating gradients, as this incurs significant overhead in terms of circuit evaluations. Intuitively, the interaction between a human scientist and the Hive is analogous to a supervisor and a group of eager and capable students: the supervisor provides guidance at a high level, and the students collaborate and flesh out the general idea to produce a working solution that the supervisor can then inspect.
We find that from an extremely basic starting point, consisting of a skeleton for a variational quantum algorithm, the Hive can autonomously assemble a bespoke variational quantum algorithm, which we call Hive-ADAPT. Specifically, the Hive evolves heuristic functions that construct a circuit as a sequence of quantum operators and optimise its parameters. Remarkably, the Hive converged on a structure resembling the current state-of-the-art, ADAPT-VQE. Crucially, however, Hive-ADAPT substantially outperforms this baseline, delivering significant improvements in chemical precision while reducing quantum resource requirements.
Figure 3: (Top): The measured ground state energy of the molecule in Hartree (Ha) as a function of the bond length in Angstrom (Å), i.e. the length of the O-H and Be-H bonds in H2O and BeH2, respectively. Both ADAPT-VQE and Hive-ADAPT recover the energy curve. (Bottom): The difference between the energy estimated by the quantum algorithms and the reference value computed with the exact FCI method. Hive-ADAPT achieves chemical precision for more bond lengths than ADAPT-VQE (energy below dashed flat lines). Hive-ADAPT was evolved by the Hive to solve a particular set of bond lengths (red circles), and we observe that the same algorithm can also solve the problem on other bond lengths (green circles), showing generalisation over bond lengths.
A molecule’s ground state energy varies with the distances between its atoms, called the “bond length”. For example, for the molecule H2O, the bond length refers to the length of the O-H bond. The Hive was tasked with developing an algorithm for a small set of bond lengths and reaching chemical precision, defined as within 1.6e-3 Hartree (Ha) of the ground state energy computed with the exact Full Configuration Interaction (FCI) algorithm. As we show in Figure 3, remarkably, Hive-ADAPT achieves chemical precision for more bond lengths than ADAPT-VQE. Furthermore, Hive-ADAPT also reaches chemical precision for other “unseen” bond lengths, showcasing the generalisation ability of the evolved quantum algorithm. Our results were obtained from classical simulations of the quantum algorithms, where we used NVIDIA CUDA-Q to leverage the parallelism enabled by GPUs. Further, relative to ADAPT-VQE, Hive-ADAPT exhibits one to two orders of magnitude reduction in quantum resources, such as the number of circuit evaluations and the number of operators used to construct circuits, which is crucial for practical implementations on actual near-term processors.
For molecules such as BeH2 at large Be-H bond lengths, a complex initial state is required for the algorithm to be able to reach the ground state using the available operators. Even in these cases, by leveraging an efficient state preparation scheme implemented in InQuanto, the Hive evolved a dedicated strategy for the preparation of such a complex initial state, given a set of basic operators to achieve the desired chemical precision.
To validate Hive-ADAPT under realistic conditions, we employed ԹϺ’s H2 Emulator, which provides a faithful classical simulator of the H2 quantum computer, characterised by a 1.05e-3 two-qubit gate error rate. Leveraging the Hive's inherent flexibility, we adapted the optimisation strategy to explicitly penalise the number of two-qubit gates—the dominant noise source on near-term hardware—by redefining the fitness function. This constraint guided the Hive to discover a noise-aware algorithm capable of constructing hardware-efficient circuits. We subsequently executed the specific circuit generated by this algorithm for the LiH molecule at a bond length of 1.5 Å with the Partition Measurement Symmetry Verification (PMSV) error mitigation procedure. The resulting energy of -7.8767 ± 0.0031 Ha, obtained using 10,000 shots per circuit with a discard rate below 10% in the PMSV error mitigation procedure, is close to the target FCI energy of -7.8824 Ha and demonstrates the Hive's ability to successfully tailor algorithms that balance theoretical accuracy with the rigorous constraints of hardware noise and approach chemical precision as much as possible with current quantum technology.
For illustration purposes, we show an example of an elaborate code snippet evolved by the Hive starting from a trivial version:
ԹϺ’s in-house quantum chemistry expert, Dr. David Zsolt Manrique, commented,
“I found it amazing that the Hive converged to a domain-expert level idea. By inspecting the code, we see it has identified the well-known perturbative method, ‘MP2’, as a useful guide; not only for setting the initial circuit parameters, but also for ordering excitations efficiently. Further, it systematically and laboriously fine-tuned those MP2-inspired heuristics over many iterations in a way that would be difficult for a human expert to do by hand. It demonstrated an impressive combination of domain expertise and automated machinery that would be useful in exploring novel quantum chemistry methods.”
Looking to the Future
In this initial proof-of-concept collaborative study between ԹϺ and Hiverge, we demonstrate that AI-driven algorithm discovery can generate efficient quantum heuristics. Specifically, we found a great reduction in quantum resources, which is impactful for quantum algorithmic primitives that are frequently reused. Importantly, this approach is highly flexible; it can accommodate the optimisation of any desired quantum resource, from circuit evaluations to the number of operations in a given circuit. This work opens a path toward fully automated pipelines capable of developing problem-specific quantum algorithms optimised for NISQ as well as future hardware.
An important question for further investigation regards transferability and generalisation of a discovered quantum solution to other molecules, going beyond the generalisation over bond lengths of the same molecule that we have already observed. Evidently, this approach can be applied to improving any other near-term quantum algorithm for a range of applications from optimisation to quantum simulation.
We have already demonstrated an error-corrected implementation of quantum phase estimation on quantum hardware, and an AI-driven approach promises further hardware-tailored improvements and optimal use of quantum resources. Beyond NISQ, we envision that AI-assisted algorithm discovery will be a fruitful endeavour in the fault-tolerant regime, as well, where high-level quantum algorithmic primitives (quantum fourier transform, amplitude amplification, quantum signal processing, etc.) are to be combined optimally to achieve computational advantage for certain problems.
Notably, we’ve entered an era where quantum algorithms can be written in high-level programming languages, like ԹϺ’s , and approaches that integrate Large Language Models directly benefit. Automated algorithm discovery is promising for improving routines relevant to the full quantum stack, for example, in low-level quantum control or in quantum error correction.
About ԹϺ
ԹϺ, the world’s largest integrated quantum company, pioneers powerful quantum computers and advanced software solutions. ԹϺ’s technology drives breakthroughs in materials discovery, cybersecurity, and next-gen quantum AI. With over 500 employees, including 370+ scientists and engineers, ԹϺ leads the quantum computing revolution across continents.
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September 15, 2026
A Strategic Guide to Selecting the Right Quantum Computing Solution
For enterprise and public sector executives evaluating quantum computing investment
Quantum computing is now a strategic priority for many organizations. It's on track to help solve some of the world's biggest challenges, from drug discovery, to materials science, to optimization problems – all at a scale classical computers simply can't reach. For executives responsible for R&D, technology strategy, or innovation investment, the question is no longer whether quantum computing matters. It's how to approach it wisely.
That's a harder question than it sounds. The quantum computing market is crowded, technical, and moving fast, and most of the guidance available is written for physicists, not for the executives who actually have to make the investment decision. Vendor claims are difficult to compare, pilot programs are easy to get wrong, and the gap between "quantum is exciting" and "quantum is worth investing in this year" isn't always well explained.
The guide is designed to give business and technology leaders a clear, practical path through four essential questions:
Why quantum computing matters now, and why the window for early strategic advantage is open today
How to evaluate vendors objectively, using a structured framework rather than marketing claims
How to design an effective pilot, so early investment produces real, usable evidence
How to take your first steps with confidence, whether you're just starting to explore or ready to scale
It also includes a glossary of key terms, so readers new to the field aren't left decoding jargon before they can evaluate a single vendor.
Who Should Read It
The guide is written for CTOs, CIOs, CISOs, R&D leaders, and program directors across enterprise and public sector organizations, at any stage of quantum familiarity. Whether your organization hasn't yet started exploring quantum computing, or you already have a program underway and are looking to sharpen your evaluation process, the framework inside is designed to apply.
How to Use It
The evaluation framework at the core of the guide isn't specific to any one vendor; it's designed to be applied to any quantum computing solution you're considering, so you can make an apples-to-apples comparison based on your organization's actual needs. The guide also walks through how ԹϺ maps to that same framework, and what it looks like to work with ԹϺ as a co-development partner, should you want a concrete reference point alongside the general framework.
Start With Confidence, Not Guesswork
Quantum computing is a strategic decision, not just a technical one. The organizations that approach it with a clear framework, rather than reacting to the noise, will be the ones positioned to capture real value as the technology matures.
Introducing the Quantum Universal Operations Performance System: QUOPS
QUOPS is a new, architecture-agnostic benchmark designed to measure quantum performance across physical- and logical-qubit systems, using two metrics: Q (computation size) and Ω (operations per second).
It addresses the limits of traditional metrics like qubit count, gate fidelity, and gate speed by measuring what a quantum system can actually execute successfully—including the effects of error correction, decoding, mitigation, compilation, and other system-level factors.
QUOPS aims to create a common language for the industry, helping vendors demonstrate progress, enabling buyers and governments to make more objective procurement decisions, and giving researchers a standardized way to track progress toward utility-scale, fault-tolerant quantum computing.
Quantum computing is entering a new era. As systems move from Noisy Intermediate-Scale Quantum (NISQ) toward Fault-Tolerant Application-Scale Quantum (FASQ), traditional metrics like qubit count, gate fidelity, and gate speed are no longer enough to describe what a machine can actually deliver.
Introducing QUOPS
Developed by Sandia National Laboratories, with input from ԹϺ and NVIDIA, QUOPS—the —is a common, architecture-agnostic benchmark for measuring quantum performance across both physical- and logical-qubit systems on the path toward quantum utility.
QUOPS can be applied to different architectures, codes, modalities, and levels of fault tolerance. QUOPS runs the same randomized workloads across different computational shapes, measures whether each workload succeeds, identifies the boundary of a system’s capability region, and reports two summary metrics:
Q: the largest benchmark circuit size that passes the success threshold inside a utility-motivated region. Size is defined as 2*(width)*(depth).
Ω: the effective operations per second at that point.
The result is a direct measure of how much computation a system can perform and how quickly it can do so. Together, these measurements provide a two-dimensional view of capability while reducing system performance to a common currency: quantum operations.
Why Quantum Computing Needs a New Metric
Component-level metrics remain essential for engineering. Qubit count, two-qubit fidelity, and gate speed can reveal control errors, crosstalk, leakage, connectivity constraints, and other system limitations. But they do not necessarily predict system-level performance.
Fault tolerance makes this gap even larger. Physical operations become logical computation with the addition of logical encoding, syndrome measurement, decoding, logical gate construction, magic-state production, routing, and control. Ultimately, this means that fault tolerance expands the relevant currencies of computation. Code distance, logical fidelity, magic-state throughput, decoding, connectivity, and space-time volume can matter far more for performance than raw qubit count or individual gate speeds.
This creates a growing challenge for buyers, governments, and researchers. As organizations move from experimentation toward larger-scale and potentially on-premise quantum systems, they need to know a simple thing:
What computation can a machine actually execute successfully?
QUOPS addresses that question by measuring the integrated system rather than inferring performance from individual components.
This is particularly important as the field considers workloads requiring roughly 10⁹–10¹² operations on thousands of qubits. Today's measured capabilities are still orders of magnitude smaller; QUOPS turns that gap into a measurable quantity.
QUOPS for Procurement
QUOPS can also provide a practical layer for quantum procurement and planning.
HPC centers need to understand when quantum computing will become useful for real workloads. Customers may have a goal of procuring a system that can, for example, run a trillion error-free operations. Today, answering these questions can require complex resource estimates that depend on hardware modality, QEC code, magic-state factories, decoding, compilation, and other architectural choices.
In both cases, QUOPS provides a simpler system-level reference point: Q describes the size of computation a machine can execute, while Ω describes its effective throughput. Furthermore, because QUOPS is architecture-neutral and includes anti-gaming provisions, it can also help buyers compare competing systems without relying solely on vendor-selected metrics or announcements.
How ԹϺ stacks up
While QUOPS is a new benchmark, it has already been measured on several vendors’ hardware. This marks an important step for our industry: we can now compare vendors directly, assessing their capabilities in a way that flattens the differences introduced by modality and architecture choices.
Figure 1. The QUOPS capability region and score for state-of-the-art processors from ԹϺ, Google, and IBM (adapted from Figure 2 of the ). QUOPS specifies a random circuit construction that can be built for a specified width (number of qubits) and size (number of quantum gates). A set of circuits is run at several width and size points and the average fidelity of those circuits are measured and compared to a predefined threshold. Each labeled point above represents experimental data from QUOPS circuits that passed the threshold with high confidence. The lines are filled capability limits of each machine between the points. The stars indicate the QUOPS score (Q), which is the experimental data point that passes the threshold with maximum size inside the shaded cone of width2 ≤ size ≤ width3.
Figure 2. The QUOPS score (Q) vs rate (Ω) for state-of-the-art processors from ԹϺ, Google, and IBM (adapted from Figure 2 of the QUOPS ). Each point is the maximum QUOPS circuit size that passes the threshold within the specified cone and rate that it was run. The dashed lines indicate the extrapolated effect of error mitigation, which attenuates the rate by including the shot overhead needed for general-purpose error mitigation. The gradient lines show the estimated runtime of a circuit at a given score and rate.
Figures 1 and 2 show how QUOPS quantifies the capability tradeoffs between different systems. Willow and Boston are superconducting systems with very fast gate speeds but limited connectivity, while Helios is a trapped-ion QCCD system with effective all-to-all connectivity but much slower gates. Willow and Boston have smaller capability regions and QUOPS scores but higher QUOPS rates; while Helios reaches larger capability regions and QUOPS scores but lower QUOPS rates. All three systems have the ability to trade speed for larger circuits with error mitigation. This is commonly assumed in the community but is nicely quantified with the QUOPS rate, which accounts for the corresponding sampling overheads of general error mitigation techniques (as shown by the dashed lines in Figure 2).
Building a New Benchmarking Ecosystem
QUOPS will not replace every quantum benchmark. The field will continue to need application-specific suites, component-level measurements, hybrid-HPC benchmarks, and independent verification.
QUOPS instead serves as a common system-level yardstick that can make roadmaps more comparable, procurement more objective, and progress easier to track.
We are calling on vendors to reportQUOPS metrics (Q, Ω) and capability regions alongside existing metrics, buyers and agencies to consider QUOPS thresholds in RFPs, and researchers to contribute fault-tolerant architectures and resource estimates.
As quantum computers become fault tolerant, success will no longer be defined simply by how many qubits a machine contains or how low its error rates are.
It will be defined by the computation the machine can deliver.
QUOPS is a step toward measuring that capability—and toward giving the quantum industry a benchmark built for the era ahead.
What Does It Take for a Quantum Computer to Actually Be “Quantum”?
A new experiment tests what makes a quantum computer genuinely quantum by using a simple game that demonstrates a provable advantage from quantum superposition, without relying on entanglement or assumptions about classical computational difficulty.
The test was demonstrated on ԹϺ’s System Model H2, where researchers ran thousands of circuits and observed results close to theoretical quantum predictions. The approach also offers an efficiently verifiable way to test for non-classical behavior.
The work provides a new way to think about quantum-computing verification: rather than focusing only on metrics like qubit count, we can ask whether a machine demonstrates capabilities that fundamentally distinguish quantum systems from classical ones. This validates that the computer is working as intended.
Building a quantum computer is one thing. Showing that it is genuinely using quantum mechanics is another.
A new experiment, just published in , takes a fresh approach to that question. Instead of relying on entanglement or the complex calculations often used to benchmark quantum computers, researchers designed a simple game (initially published in ) that tests something more fundamental: quantum superposition.
Using superposition, the team constructed a game where quantum mechanics provides a provable advantage over classical approaches. Once the game was set, the team ran it on real hardware. The results showed a clear performance gap between the best possible classical system and our System Model H2 – a gap that only grew as the test became more difficult.
A game that classical computers can’t win
The game is played by a single player with access to a computer. The player receives a quantum state representing a set of numbers—for example, {0, 1, 5, 7}. Their goal is to return a number that belongs to the complement of that set: {2, 3, 4, 6}.
That sounds simple. But as the size of the sets grows, something remarkable happens.
A classical strategy needs to test many numbers to succeed. A quantum strategy, however, succeeds in one step. The authors show that the quantum strategy has a score that grows exponentially faster.
Importantly, this isn't based on an assumption that this problem is difficult for classical computers. The separation is mathematically proven. In other words, the researchers can show that the quantum advantage exists without relying on unproven assumptions from complexity theory.
Using our System Model H2, the experimenters were able to confirm the theoretically derived separation between the quantum and the classical strategy (up to the largest sizes they could fit on the quantum processor) with high confidence – showing that the violation remained close to exponential.
Testing quantum mechanics without entanglement
Many famous experiments testing quantum behavior rely on entanglement and non-locality, where multiple parties share parts of a quantum system.
This experiment is different.
There is only one player, who has access to the entire quantum system. The advantage comes from superposition—the ability of a quantum system to exist in a combination of states until it is measured.
That distinction matters because it provides another way to ask whether a quantum computer is actually behaving quantum mechanically.
The researchers turned their game into an experimental test and ran thousands of different circuits on ԹϺ's System Model H2. The scores they observed were close to the theoretical predictions for a quantum strategy.
Why verification matters
One of the challenges with existing quantum-computing demonstrations is figuring out whether the machine really produced the result it was supposed to produce.
For example, random circuit sampling can be extremely difficult to verify classically as systems become larger. That creates a tension: you want to demonstrate that a quantum computer is doing something a classical computer cannot easily reproduce, but you also need a practical way to check the result.
The complement-sampling game offers a different approach. The violation of classical performance can be efficiently verified with a classical computer.
That makes the test potentially more scalable: you don't need to reproduce the entire quantum computation on a classical computer just to determine whether the machine demonstrated non-classical behavior.
So, what makes a quantum computer “quantum”?
The deeper message of the experiment is that demonstrating a quantum computer isn't simply about having qubits.
A convincing demonstration should show that the machine is exploiting properties that genuinely distinguish quantum computation from classical computation. Here, the researchers focus on one of those defining properties—superposition—and construct a game where quantum mechanics provides a provable advantage.
This first experimental demonstration of complement sampling doesn't close every possible loophole, which is common for this sort of experiment – closing the major experimental loopholes in Bell-inequality tests took decades—a body of work that ultimately contributed to the 2022 Nobel Prize in Physics. The researchers explicitly note that the implementation relies on assumptions about how the input state is prepared, so the experimental results should be interpreted with some caution.
Still, the work provides a new way to probe the boundary between classical and quantum computation.
And that may be the most interesting part: rather than asking only “How many qubits does the machine have?”, we can ask a more meaningful question—
“What can this machine do that only a quantum system can?”
That is ultimately what it takes for a quantum computer to actually be quantum.