Abstract Gate-level quantum circuits are often derived manually from higher level algorithms. While this suffices for small implementations and demonstrations, ultimately automatic circuit design will be required to realise complex algorithms using hardware-specific operations and connectivity. Therefore, ab initio creation of circuits within a machine, either a classical computer or a hybrid quantum–classical device, is of key importance. We explore a range of established and novel techniques for the synthesis of new circuit structures, the optimisation of parameterised circuits, and the efficient removal of low-value gates via the quantum geometric tensor. Using these techniques we tackle the tasks of automatic encoding of unitary processes and translation (recompilation) of a circuit from one form to another. Using emulated quantum computers with various noise-free gate sets we provide simple examples involving up to 10 qubits, corresponding to 20 qubits in the augmented space we use. Further applications of specific relevance to chemistry modelling are considered in a sister paper, ‘Exploiting subspace constraints and ab initio variational methods for quantum chemistry’. The emulation environments used were QuEST, QuESTlink and pyQuEST. All resources will be made openly accessible and are currently available upon request.
Abstract Gate-level quantum circuits are often derived manually from higher level algorithms. While this suffices for small implementations and demonstrations, ultimately automatic circuit design will be required to realise complex algorithms using hardware-specific operations and connectivity. Therefore, ab initio creation of circuits within a machine, either a classical computer or a hybrid quantum–classical device, is of key importance. We explore a range of established and novel techniques for the synthesis of new circuit structures, the optimisation of parameterised circuits, and the efficient removal of low-value gates via the quantum geometric tensor. Using these techniques we tackle the tasks of automatic encoding of unitary processes and translation (recompilation) of a circuit from one form to another. Using emulated quantum computers with various noise-free gate sets we provide simple examples involving up to 10 qubits, corresponding to 20 qubits in the augmented space we use. Further applications of specific relevance to chemistry modelling are considered in a sister paper, ‘Exploiting subspace constraints and ab initio variational methods for quantum chemistry’. The emulation environments used were QuEST, QuESTlink and pyQuEST. All resources will be made openly accessible and are currently available upon request.
Abstract Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled exploring ab initio machine synthesis of quantum circuits , in order to solve problems using adaptively evolving quantum circuits. Consistent with prior authors we find that this approach can outperform human-designed circuits such as the coupled-cluster or hardware-efficient ansätze, and we make comparisons for larger instances up to 14 qubits Moreover we introduce a novel approach to constraining the circuit evolution in the physically relevant subspace, finding that this greatly improves performance and compactness of the circuits. We consider both static and dynamics properties of molecular systems. The emulation environment used is QuESTlink all resources are open source and linked from this paper.
The rapid advancement of Noisy Intermediate-Scale Quantum (NISQ) devices has driven the need for efficient design automation tools that can translate complex engineering models into executable quantum circuits. This study explores the development of automated quantum circuit design frameworks focused on gate optimization and noise-aware compilation, enabling practical quantum computation for engineering applications such as optimization, simulation, and control systems. Traditional circuit design methods often fail to account for hardware constraints, decoherence, and gate infidelity, which significantly affect computational accuracy on NISQ devices. To address these challenges, this research introduces a hybrid automation approach combining quantum transpilation, variational circuit pruning, and error-aware synthesis algorithms to enhance circuit reliability and scalability. The framework integrates quantum-classical co-design principles to optimize both logical and physical circuit layers, leveraging hardware-specific calibration data to adapt compilation strategies dynamically. Through simulations and benchmark analysis, the proposed system demonstrates significant improvements in quantum resource utilization, error mitigation, and gate depth reduction compared to conventional compilation methods. This work underscores the growing importance of design automation in quantum engineering, where algorithmic efficiency must be harmonized with physical constraints to realize functional and scalable quantum workflows. By establishing a methodology for gate-level optimization and noise-adaptive design, the study contributes to bridging the gap between theoretical quantum algorithms and real-world engineering implementations within the NISQ computing era.
As quantum computing technology continues to develop, the need for research into novel quantum algorithms is growing. However, such algorithms cannot yet be reliably tested on actual quantum hardware, which is still limited in several ways, including qubit coherence times, connectivity, and available qubits. To facilitate the development of novel algorithms despite this, simulators on classical computing systems are used to verify the correctness of an algorithm, and study its behaviour under different error models. In general, this involves operating on a memory space that grows exponentially with the number of qubits. In this work, we introduce quantum circuit transformations that allow for the construction of parameterised circuits for quantum algorithms. The parameterised circuits are in an ideal form to be processed by quantum compilation tools, such that the circuit can be partially evaluated prior to simulation, and a smaller specialised circuit can be constructed by eliminating fixed input qubits. We show significant reduction in the number of qubits for various quantum arithmetic circuits. Divide-by-n-bits quantum integer dividers are used as an example demonstration. It is shown that the complexity reduces from 4n+2 to 3n+2 qubits in the specialised versions. For quantum algorithms involving divide-by-8 arithmetic operations, a reduction by 28=256 in required memory is achieved for classical simulation, reducing the memory required from 137 GB to 0.53 GB.
Although the concept of quantum computing has existed for decades, the technology needed to successfully implement a quantum computing system has not yet reached the level of sophistication, reliability, and scalability necessary for commercial viability until very recently. Significant progress on this front was made in the past few years, with IBM planning to create a 1000-qubit chip by the end of 2023, and Google already claiming to have achieved quantum supremacy. Other major industry players such as Intel and Microsoft have also invested significant amounts of resources into quantum computing research. Any viable computing system requires both hardware and software to work together harmoniously in order to perform useful computations. While the achievements of IBM and other companies represent a large step forward for quantum hardware, many gaps remain to be filled with respect to the corresponding software. Specifically, there is currently no clear path towards a complete process for translating quantum algorithms into physical operations that are directly executable on quantum hardware. Such a process is analogous to a compiler that translates programs written in a high-level language into executable machine instructions on a conventional digital computer, and it is necessary if quantum computers are to be harnessed to perform practically useful computations. Existing work has addressed individual components of this process, but so far no unified method for translating the whole of a quantum algorithm into executable operations has been described. I make substantial progress towards filling this gap by describing a set of high-level and low-level quantum circuit design techniques, which when taken together reduce the need of a circuit designer to be concerned with low-level details. On the high-level side, I describe an approach or strategy to designing quantum oracles for Grover's algorithm that allows it to be applied to several types of problems. This approach involves designing oracles in terms of high-level blocks such as counters, multiplexers, comparators, and arbitrary Boolean functions. The implementations of these blocks in terms of lower-level quantum gates are demonstrated in a way that makes it clear that scaled-up versions of them can be generated in a completely automated fashion. For a specific class of problems, which I call state-space path planning problems, I also introduce a paradigm for quantum oracle design that involves representing the problem in terms of individual states and moves. Problems of this sort have applications in robotics and games. Low-level techniques that I introduce
Quantum computers promise an exciting path to the scalable simulation of quantum matter. However, in their nascent state, the accessible gate depth of quantum computation on available hardware remains highly constrained. In this thesis, I present a suite of hybrid quantum-classical algorithms that aid Hamiltonian simulation across both the Noisy Intermediate-Scale Quantum era and future fault-tolerant architectures. By treating classical computation as an active resource to refine quantum algorithms, I develop automated, variational methods to learn hardware-efficient circuits. This work aims to overcome traditional trainability barriers, such as barren plateaus, by embedding physical symmetries directly into the circuit design. Central to the thesis is the synergistic use of tensor networks to classically pre-compute weakly entangled stages of a quantum simulation. This enables the compression of deep circuits, drastically reducing both the accumulation of gate errors on near-term physical qubits and the prohibitive overhead of operations like magic state distillation on error-corrected hardware, reserving the quantum processor strictly for the most challenging, highly entangled dynamics. These methodologies are ultimately directed toward the ab-initio simulation of subatomic physics, providing a scalable approach for the first-principles study of strongly correlated systems, including nuclear structure and lattice gauge theories.
Quantum algorithms will likely play a key role in future high-performance-computing (HPC) environments. These algorithms are typically expressed as quantum circuits composed of arbitrary gates or as unitary matrices. Executing these on physical devices, however, requires translation to device-compatible circuits, in a process called quantum compilation or circuit synthesis, since these devices support a limited number of native gates. Moreover, these devices typically have specific qubit topologies, which constrain how and where gates can be applied. Consequently, logical qubits in input circuits and unitaries may need to be mapped to and routed between physical qubits. Furthermore, current Noisy Intermediate-Scale Quantum (NISQ) devices present additional constraints. They are vulnerable to errors during gate application and their short decoherence times lead to qubits rapidly succumbing to accumulated noise and possibly corrupting computations. Therefore, circuits synthesized for NISQ devices need to minimize gates and execution times. The problem of synthesizing device-compatible circuits, while optimizing for low gate count and short execution times, can be shown to be computationally intractable using analytical methods. Therefore, interest has grown towards heuristics-based synthesis techniques, which are able to produce approximations of the desired algorithm, while optimizing depth and gate-count. In this work, we investigate using genetic algorithms (GA)—a proven gradient-free optimization technique based on natural selection—for circuit synthesis. In particular, we formulate the quantum synthesis problem as a multi-objective optimization (MOO) problem, with the objectives of minimizing the approximation error, number of multi-qubit gates, and circuit depth. We also employ fuzzy logic for runtime parameter adaptation of GA to enhance search efficiency and solution quality in our proposed method.