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Frontiers in Physics

Quantum-Assisted Cluster Analysis on a Quantum Annealing Device

Florian Neukart, David Von Dollen, Christian Seidel

Published Jun 14, 2018• 21 citations
Publisher

Abstract

We present an algorithm for quantum-assisted cluster analysis (QACA) that makes use of the topological properties of a D-Wave 2000Q quantum processing unit (QPU). Clustering is a form of unsupervised machine learning, where instances are organized into groups whose members share similarities. The assignments are, in contrast to classification, not known a priori, but generated by the algorithm. We explain how the problem can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that the introduced quantum-assisted clustering algorithm is, regarding accuracy, equivalent to commonly used classical clustering algorithms. Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems [1], have been subject to multiple analyses in research, with the aim of characterizing the technology’s usefulness for optimization, sampling, and clustering [2–16, 38]. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical clustering algorithm.

DOI
10.3389/fphy.2018.00055

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We present an algorithm for quantum-assisted cluster analysis (QACA) that makes use of the topological properties of a D-Wave 2000Q quantum processing unit (QPU). Clustering is a form of unsupervised machine learning, where instances are organized into groups whose members share similarities. The assignments are, in contrast to classification, not known a priori, but generated by the algorithm. We explain how the problem can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that the introduced quantum-assisted clustering algorithm is, regarding accuracy, equivalent to commonly used classical clustering algorithms. Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems [1], have been subject to multiple analyses in research, with the aim of characterizing the technology’s usefulness for optimization, sampling, and clustering [2–16, 38]. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical clustering algorithm.
We present an algorithm for quantum-assisted cluster analysis (QACA) that makes use of the topological properties of a D-Wave 2000Q quantum processing unit (QPU). Clustering is a form of unsupervised machine learning, where instances are organized into groups whose members share similarities. The assignments are, in contrast to classification, not known a priori, but generated by the algorithm. We explain how the problem can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that the introduced quantum-assisted clustering algorithm is, regarding accuracy, equivalent to commonly used classical clustering algorithms. Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems, have been subject to multiple analyses in research, with the aim of characterizing the technology's usefulness for optimization, sampling, and clustering. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical clustering algorithm.
This paper explores the applications of quantum annealing (QA) and classical simulated annealing (SA) to a suite of combinatorial optimization problems in machine learning, namely feature selection, instance selection, and clustering. We formulate each task as a Quadratic Unconstrained Binary Optimization (QUBO) problem and implement both quantum and classical solvers to compare their effectiveness. For feature selection, we propose several QUBO configurations that balance feature importance and redundancy, showing that quantum annealing (QA) produces solutions that are computationally more efficient. In instance selection, we propose a few novel heuristics for instance-level importance measures that extend existing methods. For clustering, we embed a classical-to-quantum pipeline, using classical clustering followed by QUBO-based medoid refinement, and demonstrate consistent improvements in cluster compactness and retrieval metrics. Our results suggest that QA can be a competitive and efficient tool for discrete machine learning optimization, even within the constraints of current quantum hardware.
In this paper, we propose a new quantum version of the Balanced K-means algorithm in the D-wave quantum annealer. D-wave 2000Q quantum computer has been used by many papers in the last few years to solve optimization problems and for finding the global minimum of the balanced K-means optimization problem. However, in this paper, we modify the quadratic unconstrained binary optimization (QUBO) formulation of the Balanced K-means that has been proposed in a recent paper. Our modification is trained on different data sets: Iris, Wine and Breast Cancer. Also, we performed a comparative analysis between the two approaches (our approach and the paper's approach) to find the one that assigns the largest number of data to clusters and we also use the Davies-Bouldi metric to prove that our method gives the best clustering.
Quantum annealers, such as the device built by D-Wave Systems, Inc., offer a way to compute solutions of NP-hard problems that can be expressed in Ising or quadratic unconstrained binary optimization (QUBO) form. Although such solutions are typically of very high quality, problem instances are usually not solved to optimality due to imperfections of the current generations quantum annealers. In this contribution, we aim to understand some of the factors contributing to the hardness of a problem instance, and to use machine learning models to predict the accuracy of the D-Wave 2000Q annealer for solving specific problems. We focus on the maximum clique problem, a classic NP-hard problem with important applications in network analysis, bioinformatics, and computational chemistry. By training a machine learning classification model on basic problem characteristics such as the number of edges in the graph, or annealing parameters, such as the D-Wave’s chain strength, we are able to rank certain features in the order of their contribution to the solution hardness, and present a simple decision tree which allows to predict whether a problem will be solvable to optimality with the D-Wave 2000Q. We extend these results by training a machine learning regression model that predicts the clique size found by D-Wave.
This work presents a hybrid quantum-classical algorithm to perform clustering aggregation, designed for neutral-atoms quantum computers and quantum annealers. Clustering aggregation is a technique that mitigates the weaknesses of clustering algorithms, an important class of data science methods for partitioning datasets, and is widely employed in many real-world applications. By expressing the clustering aggregation problem instances as a Maximum Independent Set (MIS) problem and as a Quadratic Unconstrained Binary Optimization (QUBO) problem, it was possible to solve them by leveraging the potential of Pasqal's Fresnel (neutral-atoms processor) and D-Wave's Advantage QPU (quantum annealer). Additionally, the designed clustering aggregation algorithm was first validated on a Fresnel emulator based on QuTiP and later on an emulator of the same machine based on tensor networks, provided by Pasqal. The results revealed technical limitations, such as the difficulty of adding additional constraints on the employed neutral-atoms platform and the need for better metrics to measure the quality of the produced clusterings. However, this work represents a step towards a benchmark to compare two different machines: a quantum annealer and a neutral-atom quantum computer. Moreover, findings suggest promising potential for future advancements in hybrid quantum-classical pipelines, although further improvements are needed in both quantum and classical components.
Quantum annealing is getting increasing attention in combinatorial optimization. The quantum processing unit by D-Wave is constructed to approximately solve Ising models on so-called Chimera graphs. Ising models are equivalent to quadratic unconstrained binary optimization (QUBO) problems and maximum cut problems on the associated graphs. We have tailored branch-and-cut as well as semidefinite programming algorithms for solving Ising models for Chimera graphs to provable optimality and use the strength of these approaches for comparing our solution values to those obtained on the current quantum annealing machine, D-Wave 2000Q. This allows for the assessment of the quality of solutions produced by the D-Wave hardware. In addition, we also evaluate the performance of a heuristic by Selby. It has been a matter of discussion in the literature how well the D-Wave hardware performs at its native task, and our experiments shed some more light on this issue. In particular, we examine how reliably the D-Wave computer can deliver true optimum solutions and present some surprising results.