One of the potential use cases of a quantum computer is to solve combinatorial optimisation problems more efficiently than is possible with the most advanced classical computers. Combinatorial optimisation problems that appear in industry often involve a large number of constraints. This thesis investigates algorithmic techniques that improve the performance of quantum optimisation algorithms in solving problems with constraints. We test these techniques on customer data science problems. We study an alternative penalty method for encoding constraints in Ising Hamiltonians, which can be applied to various quantum algorithms. This method only introduces linear terms to the Ising Hamiltonian, allowing for more efficient use of hardware resources than the standard quadratic penalty method. These efficiency improvements are particularly beneficial for near-term devices with a limited number of qubits that are sparsely connected. We analyse the impact of using this alternative encoding method on the performance of the quantum approximate optimisation algorithm and quantum annealing applied to example problems in customer data science. Our results are based on numerical simulations and experiments on quantum hardware. We introduce a new variant of the quantum approximate optimisation algorithm that improves its ability to solve problems with constraints. In this variant of the algorithm, the strengths of penalty functions are associated with additional variational parameters, allowing them to take different values in each layer of the quantum circuit. We perform numerical simulations of multiple variants of the quantum approximate optimisation algorithm and compare their performance.
One of the potential use cases of a quantum computer is to solve combinatorial optimisation problems more efficiently than is possible with the most advanced classical computers. Combinatorial optimisation problems that appear in industry often involve a large number of constraints. This thesis investigates algorithmic techniques that improve the performance of quantum optimisation algorithms in solving problems with constraints. We test these techniques on customer data science problems. We study an alternative penalty method for encoding constraints in Ising Hamiltonians, which can be applied to various quantum algorithms. This method only introduces linear terms to the Ising Hamiltonian, allowing for more efficient use of hardware resources than the standard quadratic penalty method. These efficiency improvements are particularly beneficial for near-term devices with a limited number of qubits that are sparsely connected. We analyse the impact of using this alternative encoding method on the performance of the quantum approximate optimisation algorithm and quantum annealing applied to example problems in customer data science. Our results are based on numerical simulations and experiments on quantum hardware. We introduce a new variant of the quantum approximate optimisation algorithm that improves its ability to solve problems with constraints. In this variant of the algorithm, the strengths of penalty functions are associated with additional variational parameters, allowing them to take different values in each layer of the quantum circuit. We perform numerical simulations of multiple variants of the quantum approximate optimisation algorithm and compare their performance.
Constrained combinatorial optimization problems, which are ubiquitous in industry, can be solved by quantum algorithms such as quantum annealing (QA) and the quantum approximate optimization algorithm (QAOA). In these quantum algorithms, constraints are typically implemented with quadratic penalty functions. This penalty method can introduce large energy scales and make interaction graphs much more dense. These effects can result in worse performance of quantum optimization, particularly on near-term devices that have sparse hardware graphs and other physical limitations. In this work, we consider linear Ising penalty functions, which are applied with local fields in the Ising model, as an alternative method for implementing constraints that makes more efficient use of physical resources. We study the behavior of the penalty method in the context of quantum optimization for customer data science problems. Our theoretical analysis and numerical simulations of QA and the QAOA indicate that this penalty method can lead to better performance in quantum optimization than the quadratic method. However, the linear Ising penalty method is not suitable for all problems as it cannot always exactly implement the desired constraint. In cases where the linear method is not successful in implementing all constraints, we propose that schemes involving both quadratic and linear Ising penalties can be effective. Published by the American Physical Society 2024
Abstract The standard approach to encoding constraints in quantum optimization is the quadratic penalty method. Quadratic penalties introduce additional couplings and energy scales, which can be detrimental to the performance of a quantum optimizer. In quantum annealing experiments performed on a D-Wave Advantage, we explore an alternative penalty method that only involves linear Ising terms and apply it to a customer data science problem. Our findings support our hypothesis that the linear Ising penalty method should improve the performance of quantum optimization compared to using the quadratic penalty method due to its more efficient use of physical resources. Although the linear Ising penalty method is not guaranteed to exactly implement the desired constraint in all cases, it is able to do so for the majority of problem instances we consider. For problems with many constraints, where making all penalties linear is unlikely to be feasible, we investigate strategies for combining linear Ising penalties with quadratic penalties to satisfy constraints for which the linear method is not well-suited. We find that this strategy is most effective when the penalties that contribute most to limiting the dynamic range are removed.
Combinatorial Optimization problems play an important role in various domains such as logis- tics, life science or the financial sector. As their complexity in general grows exponentially with their problem size, finding the optimal solution classically becomes infeasible very fast. This raises the central question of whether quantum computers are in principle suitable for solving combinatorial optimization problems better and faster than classical computers. In order to find answers to that question, one needs to study quantum algorithms designed for those problems under ideal conditions (i.e., simulations, which are however limited due to exponential scaling) to investigate their potential, but one also needs real quantum hardware to test its viability and evaluate whether practical advantages are reasonable. In this regard, we consider variational quantum algorithms, especially the Quantum Approximate Optimization Algorithm (QAOA) consisting of a problem and a mixer Hamiltonian with freely selectable parameters, originally proposed as variational hybrid ansatz with classical optimization. This algorithm structure of- fers flexible and relatively shallow circuits, which makes it suitable for current NISQ hardware. However, optimizing the variational circuit parameters can be an NP-hard problem at worst. In this thesis, we study different versions of QAOA, especially with a focus on limitations, perfor- mance and potential advantages opposite classical methods. The first part of the thesis concerns the investigation of various aspects regarding the imple- mentation of the variational QAOA protocol such as: the incorporation of a problem constraint either by adding a suitable penalty term of by choosing a suitable mixer (that restricts the search space), the scaling of the problem Hamiltonian in comparison to the mixer Hamiltonian, the choice of the initial values for the classical optimization of the circuit parameters, and finally the choice of the function to be minimized (i.e., CVaR vs. expectation value). We apply this proto- col to both the portfolio optimization and the feature selection and evaluate the performance. In order to improve QAOA, we consider the warm-start QAOA for different problem instances and analyze its improved performance with regard to involved quantum effects. For this purpose, we propose a classical pre-processing method and demonstrate that the warm-start results can be reproduced or even exceeded by this method. The second part addresses the issue that the standard variational form requires a high number of circuit parameters that have to be optimized at a sufficiently large depth, which is a major limitationforachievingpotentialscalingadvantagescomparedtoclassicalmethods. Toovercome this limitation, we investigate and further develop fixed schedules for QAOA, which only rely on two free parameters. We start with introducing the continuous adiabatic theorem as it motivates the form of QAOA and show its limitations, which we address by applying a discrete version of the theorem. With our findings, a new version of QAOA based on linear-ramps (LR-QAOA) is introduced and further developed. In order to derive suitable parameter values for this schedule, we propose a method based on extrapolation from smaller towards larger problem sizes. With our results obtained on a noiseless emulator, we evaluate the quantum runtime scaling and discuss whether a scaling advantage can be achieved compared to classical methods.
Many important physical and mathematical problems are difficult to solve on classical computers, resulting in difficulty in finding new advanced materials, simulating quantum field theories and solving large combinatorial optimisation tasks. Quantum computers have shown great promise in being able to solve these (and many other) problems faster than their classical counterparts, and therefore should be thoroughly investigated as a significant tool for enabling the acceleration of scientific progress. This work develops methods to tackle several problems across the spectrum of quantum algorithms, providing methods suitable for the near-term hardware, to the future where large fault-tolerant quantum computers exist. Therefore, the works in this thesis range from efficiently making use of limited quantum hardware to taking advantage of hardware benefits (e.g. excess qubits) as quantum computation advances. Covered topics include: an alternative paradigm for the optimisation of variational circuits and quantum neural networks; techniques for improving energy estimation of quantum states through the collection and processing of large amounts of randomised measurement data; the use of entanglement in guiding the automatic discovery of quantum circuits; investigating the role of symmetries in adiabatic state preparation of molecules and the large scale parallelisation of a common fault-tolerant subroutine, potentially producing large runtime speed-ups for the simulation of chemistry on quantum computers. Although there are many challenges remaining from both hardware and algorithms perspectives before the large-scale utility of quantum computers can be demonstrated, the contributions of this work make steps towards the efficient utilisation of quantum hardware that will be available in the coming years.
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we study the application of quantum computers to computational problems in science and engineering, and to combinatorial optimization problems. We outline the results below. Algorithms for scientific computing require modules, i.e., building blocks, implementing elementary numerical functions that have well-controlled numerical error, are uniformly scalable and reversible, and that can be implemented efficiently. We derive quantum algorithms and circuits for computing square roots, logarithms, and arbitrary fractional powers, and derive worst-case error and cost bounds. We describe a modular approach to quantum algorithm design as a first step towards numerical standards and mathematical libraries for quantum scientific computing. A fundamental but computationally hard problem in physics is to solve the time-independent Schrödinger equation. This is accomplished by computing the eigenvalues of the corresponding Hamiltonian operator. The eigenvalues describe the different energy levels of a system. The cost of classical deterministic algorithms computing these eigenvalues grows exponentially with the number of system degrees of freedom. The number of degrees of freedom is typically proportional to the number of particles in a physical system. We show an efficient quantum algorithm for approximating a constant number of low-order eigenvalues of a Hamiltonian using a perturbation approach. We apply this algorithm to a special case of the Schrödinger equation and show that our algorithm succeeds with high probability, and has cost that scales polynomially with the number of degrees of freedom and the reciprocal of the desired accuracy. This improves and extends earlier results on quantum algorithms for estimating the ground state energy. We consider the simulation of quantum mechanical systems on a quantum computer. We show a novel divide and conquer approach for Hamiltonian simulation. Using the Hamiltonian structure, we can obtain faster simulation algorithms. Considering a sum of Hamiltonians we split them into groups, simulate each group separately, and combine the partial results. Simulation is customized to take advantage of the properties of each group, and hence yield refined bounds to the overall simulation cost. We illustrate our results using the electronic structure problem of quantum chemistry, where we obtain significantly improved cost estimates under mild assumptions. We turn to combinatorial optimization problems. An important open question is whether quantum computers provide advantages for the approximation of classically hard combinatorial problems. A promising recently proposed approach of Farhi et al. is the Quantum Approximate Optimization Algorithm (QAOA). We study the application of QAOA to the Maximum Cut problem, and derive analytic performance bounds for the lowest circuit-depth realization, for both general and special classes of graphs. Along the way, we develop a general procedure for analyzing the performance of QAOA for other problems, and show an example demonstrating the difficulty of obtaining similar results for greater depth. We show a generalization of QAOA and its application to wider classes of combinatorial optimization problems, in particular, problems with feasibility constraints. We introduce the Quantum Alternating Operator Ansatz, which utilizes more general unitary operators than the original QAOA proposal. Our framework facilitates low-resource implementations for many applications which may be particularly suitable for early quantum computers. We specify design criteria, and develop a set of results and tools for mapping diverse problems to explicit quantum circuits. We derive constructions for several important prototypical problems including Maximum Independent Set, Graph Coloring, and the Traveling Salesman problem, and show appealing resource cost estimates for their implementations.
The quantum approximation optimisation algorithm (QAOA) is one of the leading
candidates for testing the applicability of gate-model quantum resources at solving
optimisation problems on small-sized quantum hardware. A combinatorial problem that
has been understudied with QAOA is correlation clustering: given a weighted (+1,-1)
graph, where the edge weights indicate whether two nodes are similar (positive edge
weight) or different (negative edge weight), the task in correlation clustering is to find a
clustering that either maximises agreements, minimises disagreements or a combination
of both. In this thesis, we design Hamiltonian formulations that encode correlation
clustering problems such that they can be solved with QAOA. For all Hamiltonian
formulations we propose circuit implementations and study their complexities. To
benchmark the performances of a basic QAOA algorithm using these formulations, we
use numerical simulations on complete graph data sets. For one of the formulations,
which uses a multi-level approach naturally suitable to qudit systems, we investigate
the performances of several optimisers and introduce heuristic strategies to further
improve its performance. On all instances in our data-sets, which include complete as
well as Erdős–Renyi graphs, the improved algorithm shows competitive performances
for QAOA depth p ≥ 2. We also show that for this algorithm at p = 1 parameters exists
such that it has a performance guarantee of 0.670 on 3-regular graphs.