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Applied Network Science

Quantum walk neural networks with feature dependent coins

Stefan Dernbach, Arman Mohseni-Kabir, Siddharth Pal, Miles Gepner, Don Towsley

Published Sep 23, 2019• 24 citations
Publisher

Abstract

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.

DOI
10.1007/s41109-019-0188-2

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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.
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.
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.
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.
Abstract Quantum walks are at the heart of modern quantum technologies. They allow to deal with quantum transport phenomena and are an advanced tool for constructing novel quantum algorithms. Quantum walks on graphs are fundamentally different from classical random walks analogs, in particular, they walk faster than classical ones on certain graphs, enabling in these cases quantum algorithmic applications and quantum-enhanced energy transfer. However, little is known about the possible advantages on arbitrary graphs not having explicit symmetries. For these graphs one would need to perform simulations of classical and quantum walk dynamics to check if the speedup occurs, which could take a long computational time. Here we present a new approach for the solution of the quantum speedup problem, which is based on a machine learning algorithm that predicts the quantum advantage by just ‘looking’ at a graph. The convolutional neural network, which we designed specifically to learn from graphs, observes simulated examples and learns complex features of graphs that lead to a quantum advantage, allowing to identify graphs that exhibit quantum advantage without performing any quantum walk or random walk simulations. The performance of our approach is evaluated for line and random graphs, where classification was always better than random guess even for the most challenging cases. Our findings pave the way to an automated elaboration of novel large-scale quantum circuits utilizing quantum walk based algorithms, and to simulating high-efficiency energy transfer in biophotonics and material science.
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.