The development of Graph Neural Networks (GNNs) has led to great progress in machine learning on graph-structured data. These networks operate via diffusing information across the graph nodes while capturing the structure of the graph. Recently there has also seen tremendous progress in quantum computing techniques. In this work, we explore applications of multi-particle quantum walks on diffusing information across graphs. Our model is based on learning the operators that govern the dynamics of quantum random walkers on graphs. We demonstrate the effectiveness of our method on classification and regression tasks.
The development of Graph Neural Networks (GNNs) has led to great progress in machine learning on graph-structured data. These networks operate via diffusing information across the graph nodes while capturing the structure of the graph. Recently there has also seen tremendous progress in quantum computing techniques. In this work, we explore applications of multi-particle quantum walks on diffusing information across graphs. Our model is based on learning the operators that govern the dynamics of quantum random walkers on graphs. We demonstrate the effectiveness of our method on classification and regression tasks.
Abstract Recent neural networks designed to operate on graph-structured data have proven effective in many domains. These graph neural networks often diffuse information using the spatial structure of the graph. We propose a quantum walk neural network that learns a diffusion operation that is not only dependent on the geometry of the graph but also on the features of the nodes and the learning task. A quantum walk neural network is based on learning the coin operators that determine the behavior of quantum random walks, the quantum parallel to classical random walks. We demonstrate the effectiveness of our method on multiple classification and regression tasks at both node and graph levels.
In recent years, new neural network architectures designed to operate on graph-structured data have pushed the state-of-the-art in the field. A large set of these architectures utilize a form of classical random walks to diffuse information. We propose quantum walk neural networks (QWNN), a novel graph neural network architecture based on quantum random walks, the quantum parallel to classical random walks. A QWNN learns a quantum walk on a graph to construct a diffusion operator which can then be applied to graph-structured data. We demonstrate the use of QWNNs on a variety of prediction tasks on graphs involving temperature, biological, and molecular datasets.
We explore the use of machine-learning techniques to detect quantum speedup in random walks on graphs. Specifically, we investigate the performance of three different neural-network architectures (variations on fully connected and convolutional neural networks) for identifying linear, cyclic, and random graphs that yield quantum speedups in terms of the hitting time for reaching a target node after starting in another node of the graph. Our results indicate that carefully building the data set for training can improve the performance of the neural networks, but all architectures we test struggle to classify large random graphs and generalize from training on one graph size to testing on another. If classification accuracy can be improved further, valuable insights about quantum advantage may be gleaned from these neural networks, not only for random walks, but more generally for quantum computing and quantum transport.
Graph Neural Networks (GNN) and Transformer-based architectures have achieved remarkable progress in graph learning, yet they still struggle to capture both global structural dependencies and model the dynamic information propagation. In this paper, we propose CTQWformer, a hybrid graph learning framework that integrates continuous-time quantum walks (CTQW) with GNN. CTQWformer employs a trainable Hamiltonian that fuses graph topology and node features, enabling physically grounded modeling of quantum walk dynamics that captures rich and intricate graph structure information. The extracted CTQW-based representations are incorporated into two complementary modules:(i) a Graph Transformer module that embeds final-time propagation probabilities as structural biases in the self-attention mechanism, and (ii) a Graph Recurrent Module that captures temporal evolution patterns with bidirectional recurrent networks. Extensive experiments on benchmark graph classification datasets demonstrate that CTQWformer outperforms graph kernel and GNN-based methods, demonstrating the potential of integrating quantum dynamics into trainable deep learning frameworks for graph representation learning. To the best of our knowledge, CTQWformer is the first hybrid CTQW-based Transformer, integrating CTQW-derived structural bias with temporal evolution modeling to advance graph learning.
Quantum computing holds significant potential for advancing machine learning, particularly in handling complex graph-structured data. This paper introduces Single-Qubit Quantum Graph Neural Networks (sQGNNs), a novel model that integrates quantum networks with quantum walk operations to improve generalization in graph learning tasks. By leveraging quantum walks, we demonstrated sQGNNs capture complex relational patterns and enhance network expressiveness beyond classical methods. Our results proved that quantum encoding efficiently represents high-dimensional graph data, preserving dependencies and optimizing memory use. Across benchmark datasets, sQGNNs demonstrate superior generalization and robustness against overfitting, achieving higher accuracy with reduced computational cost. Our results underscore sQGNNs’ promise for scalable, quantum-enhanced graph learning, establishing a foundation for future quantum-assisted machine learning applications.
This book explores the intersection of quantum computing and network science. It bridges the theoretical foundations of quantum walk algorithms with their applications in the structural exploration and representation learning of complex networks. Quantum walks, a technology that is pivotal to universal quantum computational models, examines the movement of particles on a graph composed of nodes and links. Quantum superposition enables these particles to traverse these graphs more quickly, while measurement-induced collapse introduces fluctuations, making the identification of critical nodes challenging yet intriguing. At its core, the book explores how quantum walk algorithms can transform the structural and representational analysis of complex networks. It begins by introducing the fundamental concepts of quantum computing and quantum walks, including generalized definitions and the properties of low-dimensional quantum walks. Then, it discusses the implementation of discrete- and continuous-time quantum walks for mining network nodes, links, and subgraphs, as well as their use in network representation learning and graph neural networks. The book will serve as a valuable reference for researchers, students, and educators interested in quantum walks, complex networks, quantum mechanics, and information engineering.