Graph Neural Networks (GNNs) and Graph Kernels (GKs) are two fundamental tools used to analyze graph-structured data. Efforts have been recently made in developing a composite graph learning architecture combining the expressive power of GNNs and the transparent trainability of GKs. However, learning efficiency on these models should be carefully considered as the huge computation overhead. Besides, their convolutional methods are often straightforward and introduce severe loss of graph structure information. In this paper, we design a novel quantum graph learning model to characterize the structural information while using quantum parallelism to improve computing efficiency. Specifically, a quantum algorithm is proposed to approximately estimate the neural tangent kernel of the underlying graph neural network where a multi-head quantum attention mechanism is introduced to properly incorporate semantic similarity information of nodes into the model. We empirically show that our method achieves competitive performance on several graph classification benchmarks, and theoretical analysis is provided to demonstrate the superiority of our quantum algorithm.

Graph Neural Networks (GNNs) and Graph Kernels (GKs) are two fundamental tools used to analyze graph-structured data. Efforts have been recently made in developing a composite graph learning architecture combining the expressive power of GNNs and the transparent trainability of GKs. However, learning efficiency on these models should be carefully considered as the huge computation overhead. Besides, their convolutional methods are often straightforward and introduce severe loss of graph structure information. In this paper, we design a novel quantum graph learning model to characterize the structural information while using quantum parallelism to improve computing efficiency. Specifically, a quantum algorithm is proposed to approximately estimate the neural tangent kernel of the underlying graph neural network where a multi-head quantum attention mechanism is introduced to properly incorporate semantic similarity information of nodes into the model.

Quantum tangent kernel methods provide an efficient approach to analyzing the performance of quantum machine learning models in the infinite-width limit, which is of crucial importance in designing appropriate circuit architectures for certain learning tasks. Recently, they have been adapted to describe the convergence rate of training errors in quantum neural networks in an analytical manner. Here, we study the connections between the trainability and expressibility of quantum tangent kernel models. In particular, for global loss functions, we rigorously prove that high expressibility of both the global and local quantum encodings can lead to exponential concentration of quantum tangent kernel values to zero. Whereas for local loss functions, such issue of exponential concentration persists owing to the high expressibility, but can be partially mitigated. We further carry out extensive numerical simulations to support our analytical theories. Our discoveries unveil a pivotal characteristic of quantum neural tangent kernels, offering valuable insights for the design of wide quantum variational circuit models in practical applications.

Building a quantum analog of classical deep neural networks represents a fundamental challenge in quantum computing. A key issue is how to address the inherent non-linearity of classical deep learning, a problem in the quantum domain due to the fact that the composition of an arbitrary number of quantum gates, consisting of a series of sequential unitary transformations, is intrinsically linear. This problem has been variously approached in the literature, principally via the introduction of measurements between layers of unitary transformations. In this paper, we introduce the Quantum Path Kernel, a formulation of quantum machine learning capable of replicating those aspects of deep machine learning typically associated with superior generalization performance in the classical domain, specifically, hierarchical feature learning. Our approach generalizes the notion of Quantum Neural Tangent Kernel, which has been used to study the dynamics of classical and quantum machine learning models. The Quantum Path Kernel exploits the parameter trajectory, i.e. the curve delineated by model parameters as they evolve during training, enabling the representation of differential layer-wise convergence behaviors, or the formation of hierarchical parametric dependencies, in terms of their manifestation in the gradient space of the predictor function. We evaluate our approach with respect to variants of the classification of Gaussian XOR mixtures - an artificial but emblematic problem that intrinsically requires multilevel learning in order to achieve optimal class separation.