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IEEE Transactions on Neural Networks and Learning Systems

Implementing Graph-Theoretic Feature Selection by Quantum Approximate Optimization Algorithm

Yaochong Li, Ri‐Gui Zhou, Ruiqing Xu, Jia Luo, WenWen Hu, Ping Fan

Published Jul 21, 2022• 24 citations
Publisher

Abstract

Feature selection plays a significant role in computer science; nevertheless, this task is intractable since its search space scales exponentially with the number of dimensions. Motivated by the potential advantages of near-term quantum computing, three graph-theoretic feature selection (GTFS) methods, including minimum cut (MinCut)-based, densest$k$-subgraph (DkS)-based, and maximal-independent set/minimal vertex cover (MIS/MVC)-based, are investigated in this article, where the original graph-theoretic problems are naturally formulated as the quadratic problems in binary variables and then solved using the quantum approximate optimization algorithm (QAOA). Specifically, three separate graphs are created from the raw feature set, where the vertex set consists of individual features and pairwise measure describes the edge. The corresponding feature subset is generated by deriving a subgraph from the established graph using QAOA. For the above three GTFS approaches, the solving procedure and quantum circuit for the corresponding graph-theoretic problems are formulated with the framework of QAOA. In addition, those proposals could be employed as a local solver and integrated with the Tabu search algorithm for solving large-scale GTFS problems utilizing limited quantum bit resource. Finally, extensive numerical experiments are conducted with 20 publicly available datasets and the results demonstrate that each model is superior to its classical scheme. In addition, the complexity of each model is only$\mathcal {O}(p n^{2})$even in the worst cases, where$p$is the number of layers in QAOA and$n$is the number of features.

DOI
10.1109/tnnls.2022.3190042

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Feature selection plays a significant role in computer science; nevertheless, this task is intractable since its search space scales exponentially with the number of dimensions. Motivated by the potential advantages of near-term quantum computing, three graph-theoretic feature selection (GTFS) methods, including minimum cut (MinCut)-based, densestkkk-subgraph (DkS)-based, and maximal-independent set/minimal vertex cover (MIS/MVC)-based, are investigated in this article, where the original graph-theoretic problems are naturally formulated as the quadratic problems in binary variables and then solved using the quantum approximate optimization algorithm (QAOA). Specifically, three separate graphs are created from the raw feature set, where the vertex set consists of individual features and pairwise measure describes the edge. The corresponding feature subset is generated by deriving a subgraph from the established graph using QAOA. For the above three GTFS approaches, the solving procedure and quantum circuit for the corresponding graph-theoretic problems are formulated with the framework of QAOA. In addition, those proposals could be employed as a local solver and integrated with the Tabu search algorithm for solving large-scale GTFS problems utilizing limited quantum bit resource. Finally, extensive numerical experiments are conducted with 20 publicly available datasets and the results demonstrate that each model is superior to its classical scheme. In addition, the complexity of each model is onlyO(pn2)\mathcal {O}(p n^{2})O(pn2)even in the worst cases, wherepppis the number of layers in QAOA andnnnis the number of features.
As the volume of data for classification tasks in machine learning grows, feature selection plays an increasingly crucial role in enhancing the efficiency and effectiveness of these tasks. Existing classical feature selection algorithms often encounter challenges, such as high computational complexity and vulnerability to local optima. Quantum algorithms have been proposed to overcome these limitations. Here, our work proposes a new approach that combines the Quantum Approximate Optimization Algorithm (QAOA) with the classical feature selection algorithm Maximum Relevance-Minimum Redundancy (MRMR). First, we transform the feature selection problem into the Quadratic Unconstrained Binary Optimization (QUBO) problem. Then, we map the QUBO formulation to Hamiltonian with the Ising model. Finally, we employ QAOA with a shallow circuit to search this Hamiltonian's ground state, which matches the specific solution for feature selection. We conducted numerical experiments on eight real-world datasets for classification tasks from diverse domains, including finance, medicine, and natural hazards. Experiment results suggest that QAOA-selected feature subsets size are typically less than half the complete set while achieving comparable or better classification accuracy than classical MRMR, demonstrating its preference for smaller, more efficient feature subsets.
Quantum computing has emerged as a promising paradigm to tackle computationally intensive problems that classical computers struggle with. In this study, we explore the application of the Edge-based quantum approximate optimization algorithm (QAOA) to the MAX-CUT problem, a well-known combinatorial optimization challenge. MAX-CUT aims to partition the vertices of a graph into two subsets such that the number of edges between the subsets is maximized. We define the edge-based MAX-CUT problem and propose a method for applying QAOA specifically tailored to this formulation. We conduct simulations using IBM’s Qiskit framework, examining both vertex-based and edge-based QAOA implementations across various graph structures. Our results highlight the comparative performance of these approaches in terms of solution quality and computational efficiency. Specifically, we analyze the impact of different graph sizes and edge densities on the complexity and CNOT gate counts of the proposed algorithms. This analysis provides insights into leveraging quantum computing for combinatorial optimization tasks, particularly focusing on the implications for practical applications and future research directions.
The integration of quantum algorithms into machine learning pipelines offers a promising direction for addressing complex combinatorial optimization problems inherent in graph-structured data. This study investigates the use of the Quantum Approximate Optimization Algorithm (QAOA) as a quantum subroutine within a hybrid quantum–classical framework to enhance machine learning solutions for graph-based tasks. QAOA is employed to solve NP-hard graph optimization problems such as Max-Cut, graph coloring, and community detection, which are reformulated as Quadratic Unconstrained Binary Optimization (QUBO) problems. The solutions provided by QAOA are then incorporated into machine learning models, such as Graph Neural Networks (GNNs) or clustering algorithms, as enriched features or optimized graph partitions. The hybrid approach is evaluated on benchmark datasets, demonstrating competitive accuracy and improved scalability in certain problem instances compared to purely classical methods. The findings highlight the potential of leveraging near-term quantum hardware for augmenting classical learning systems in domains such as logistics, social network analysis, and computational biology.
A novel quantum algorithm named the Quantum Approximate Shift-Phase Algorithm (QASPA) is proposed for the approximate solution of the Max-Cut problem. The Max-Cut problem consists in partitioning the set of vertices into two subsets in such a way that the total weight of the edges connecting vertices from different subsets is maximized. This problem is known to be NP-complete and represents a combinatorial challenge. Classical solution algorithms require excessive computational time, rendering them inefficient for medium and large graphs. Approximate solution methods offer guaranteed approximation ratios but still face significant limitations in terms of accuracy and performance on larger graphs. The proposed algorithm features a simple scheme and a minimal number of optimized parameters. The input graph is represented by an adjacency matrix, after which the edge weights are linearly normalized to fixed phase angles. The quantum circuit begins by applying a Hadamard transform to each qubit, thereby creating an equal superposition of all possible partitions. Subsequently, for each pair of adjacent vertices, a sequence comprising a controlled NOT gate, a single-qubit rotation around the Y-axis by an angle proportional to the edge weight, and a second controlled NOT gate is applied. This encodes the phase information about the edge weights into the quantum state of the system. After circuit execution, the qubits are measured in the standard computational basis, and the resulting probability distribution allows the selection of the most probable partition as an approximate solution to the problem. Experimental studies conducted on quantum processor simulators have demonstrated that the proposed algorithm achieves accuracy comparable to the Variational Quantum Approximate Optimization Algorithm (QAOA) while significantly reducing computation time due to the absence of iterative parameter optimization. Moreover, as the graph size increases, the algorithm's runtime grows considerably slower compared to classical brute-force approaches and QAOA, confirming its potential for solving medium-sized Max-Cut problems.
Feature selection remains a challenge in high-dimensional data analysis. Identifying the optimal feature subset is a complex combinatorial problem often classified as nondeterministic polynomial-time-hard. Traditional classical heuristics frequently struggle to navigate the exponentially growing search space. In this paper, we propose a feature selection method utilizing the quantum approximate optimization algorithm (QAOA) integrated with a layerwise grid search (LGS) strategy. By formulating feature selection as a max-cut problem, we leverage QAOA to optimize the selection process. Unlike standard global optimization, the LGS approach sequentially optimizes parameters for each circuit layer. This systematic discretization of the parameter space ensures stable convergence and enhances overall performance. Experimental evaluations on the iris flower dataset demonstrate the effectiveness of the proposed method in addressing feature selection challenges.
Quantum algorithms for binary optimization problems have been the subject of extensive study. However, the application of quantum algorithms to integer optimization problems remains comparatively unexplored. In this paper, we study the Quantum Approximate Optimization Algorithm (QAOA) applied to integer problems on graphs, with each integer variable encoded in a qudit. We derive a general iterative formula for depth-ppp QAOA expectation on high-girth ddd-regular graphs of arbitrary size. The cost of evaluating the formula is exponential in the QAOA depth ppp but does not depend on the graph size. Evaluating this formula for Max-kkk-Cut problem for p≤4p\leq 4p≤4, we identify parameter regimes (k=3k=3k=3 with degree d≤10d \leq 10d≤10 and k=4k=4k=4 with d≤40d \leq 40d≤40) in which QAOA outperforms the Frieze-Jerrum semi-definite programming (SDP) algorithm, which provides the best worst-case guarantee on the approximation ratio. To strengthen the classical baseline, we introduce a new heuristic algorithm based on the degree-of-saturation that achieves strong results on the \texttt{GSet} benchmark with quasi-linear runtime in the number of edges. It empirically outperforms both the Frieze-Jerrum algorithm and shallow-depth QAOA on regular graphs. Nevertheless, we provide numerical evidence that QAOA may overtake this heuristic at depth p≤20p\leq 20p≤20. Our results show that moving beyond binary to integer optimization problems can open up new avenues for quantum advantage.