Equivariant quantum graph neural networks (EQGNNs) offer a potentially powerful method to process graph data. However, existing EQGNN models only consider the permutation symmetry of graphs, and failing to fully exploit the geometric and non-geometric information in graphs, resulting in suboptimal performance when processing 3D graph data. To address these limitations, we derive constraints of rotation and permutation equivariance, and then propose a novel rotation- and permutation-equivariant quantum graph neural network (RP-EQGNN). An equivariant module is designed to extract the geometric information. Then, a convolution and entanglement module is constructed to extract non-geometric information. To improve performance of our model, an edge entanglement strategy is designed to perform distinguishable entanglement operations based on edge heterogeneity. The experiment results demonstrate that RP-EQGNN is significantly better for graph regression on the QM9 dataset and the OC20 dataset than Q3DGL and EQC in MAE and achieves results comparable to those of EquiformerV2, Geoformer, SO3KRATES and HEGNN. It also has advantage for point cloud classification on the ModelNet40 dataset over quantum models, including sQCNN-3D and PI-QSVM. RP-EQGNN introduces an innovative approach for processing 3D graph data, establishing a basis for future investigations into symmetries within graph neural networks.
Equivariant quantum graph neural networks (EQGNNs) offer a potentially powerful method to process graph data. However, existing EQGNN models only consider the permutation symmetry of graphs, and failing to fully exploit the geometric and non-geometric information in graphs, resulting in suboptimal performance when processing 3D graph data. To address these limitations, we derive constraints of rotation and permutation equivariance, and then propose a novel rotation- and permutation-equivariant quantum graph neural network (RP-EQGNN). An equivariant module is designed to extract the geometric information. Then, a convolution and entanglement module is constructed to extract non-geometric information. To improve performance of our model, an edge entanglement strategy is designed to perform distinguishable entanglement operations based on edge heterogeneity. The experiment results demonstrate that RP-EQGNN is significantly better for graph regression on the QM9 dataset and the OC20 dataset than Q3DGL and EQC in MAE and achieves results comparable to those of EquiformerV2, Geoformer, SO3KRATES and HEGNN. It also has advantage for point cloud classification on the ModelNet40 dataset over quantum models, including sQCNN-3D and PI-QSVM. RP-EQGNN introduces an innovative approach for processing 3D graph data, establishing a basis for future investigations into symmetries within graph neural networks.
Equivariance is a crucial property of 3D graph data that has gathered significant attention from researchers in recent years. By designing quantum gate sets tailored to specific types of equivariance, researchers have successfully developed equivariant quantum graph neural networks, significantly improving the performance of graph learning models. However, 3D graph data exhibit various types of equivariances, such as rotation, translation, reflection, and permutation equivariances, which complicates the construction of a quantum graph neural network that can accommodate all these equivariances To overcome this challenge, this study introduces a method for calculating relative coordinates of 3D graph nodes and proposes a novel quantum group-equivariant graph neural network. This network incorporates a group-equivariant encoding module to encode relative coordinates, a permutation-equivariant convolution module to extract geometric information, and an entanglement module to aggregate global features. Classification experiments conducted on the ModelNet40 and ShapeNet datasets reveal that the proposed model outperforms existing approaches, including QGCNN, sQCNN-3D, and PI-QSVM. Furthermore, it achieves accuracy comparable to Q3DGL while requiring fewer training parameters.
The integration of symmetry, such as permutation equivariance, into Quantum Graph Neural Networks (QGNNs), referred to as Equivariant Quantum Graph Neural Networks (EQGNNs), markedly improves the model's generalization performance on graph-structured data. Despite this advancement, current research has not yet extended rotational equivariance to QGNN frameworks. Furthermore, processing large-scale graph data increases computational complexity due to numerous inter-node connections, significantly raising the required number of qubits. To address these challenges, a novel Rotationally Equivariant Quantum Graph Neural Network (REQGNN) with trainable compression encoder and entanglement-enhanced aggregation mechanism is proposed. By adopting quantum fidelity as the evaluation metric, we design a quantum autoencoder to effectively compress feature dimensionality, substantially lowering the qubit requirements of the model while preserving essential global structural details. To achieve rotational equivariance in the model, we propose an entanglement-enhanced layer that incorporates distance and angle information between nodes. This layer performs entanglement by extracting diverse edge information, thereby further refining edge feature extraction. Additionally, an auxiliary entanglement layer is introduced to mitigate the over-smoothing issue. Experiment results demonstrate REQGNN is significantly better for graph classification tasks than GIN, Gra+QSVM, and Gra+QCNN on four datasets in all metrics and achieves better results than egoGQNN in accuracy on PTC dataset, and it also has advantage for graph regression tasks over the classical models, including EGNN and EquiformerV2, and reduces the MAE of Cv task unit by 20\% on average compared with a previous quantum model QGCNN. Our approach offers an effective solution for achieving rotational equivariance while providing a novel perspective for exploring symmetry in graph neural networks (GNNs).
Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with graph structures. Therefore, deep geometric methods, such as graph neural networks (GNNs), have been leveraged for various data analysis tasks in high-energy physics. One typical task is jet tagging, where jets are viewed as point clouds with distinct features and edge connections between their constituent particles. The increasing size and complexity of the LHC particle datasets, as well as the computational models used for their analysis, have greatly motivated the development of alternative fast and efficient computational paradigms such as quantum computation. In addition, to enhance the validity and robustness of deep networks, we can leverage the fundamental symmetries present in the data through the use of invariant inputs and equivariant layers. In this paper, we provide a fair and comprehensive comparison of classical graph neural networks (GNNs) and equivariant graph neural networks (EGNNs) and their quantum counterparts: quantum graph neural networks (QGNNs) and equivariant quantum graph neural networks (EQGNN). The four architectures were benchmarked on a binary classification task to classify the parton-level particle initiating the jet. Based on their area under the curve (AUC) scores, the quantum networks were found to outperform the classical networks. However, seeing the computational advantage of quantum networks in practice may have to wait for the further development of quantum technology and its associated application programming interfaces (APIs).
Abstract The Symmetric group S n manifests itself in large classes of quantum systems as the invariance of certain characteristics of a quantum state with respect to permuting the qubits. Subgroups of S n arise, among many other contexts, to describe label symmetry of classical images with respect to spatial transformations, such as reflection or rotation. Equipped with the formalism of geometric quantum machine learning, in this study we propose the architectures of equivariant quantum convolutional neural networks (EQCNNs) adherent to S n and its subgroups. We demonstrate that a careful choice of pixel-to-qubit embedding order can facilitate easy construction of EQCNNs for small subgroups of S n . Our novel EQCNN architecture corresponding to the full permutation group S n is built by applying all possible QCNNs with equal probability, which can also be conceptualized as a dropout strategy in quantum neural networks. For subgroups of S n , our numerical results using MNIST datasets show better classification accuracy than non-equivariant QCNNs. The S n -equivariant QCNN architecture shows significantly improved training and test performance than non-equivariant QCNN for classification of connected and non-connected graphs. When trained with sufficiently large number of data, the S n -equivariant QCNN shows better average performance compared to S n -equivariant QNN . These results contribute towards building powerful quantum machine learning architectures in permutation-symmetric systems.
Group-equivariant quantum machine learning has emerged as a promising paradigm by incorporating symmetry into quantum models. However, constructing models simultaneously equivariant to both rotational and permutational symmetries in a principled manner remains a bottleneck. In this work, we develop a general framework for dual-equivariant gates under rotations and permutations and analyze the dimension of the resulting gate space using group representation theory. Based on this, we introduce HyQuRP, a hybrid quantum-classical neural network with dual equivariance. On 3D point cloud classification benchmarks in the sparse-point regime, HyQuRP outperforms strong classical and quantum baselines. For example, when six subsampled points are used, HyQuRP ($\sim$1.5K parameters) achieves 76.13% accuracy on the 5-class ModelNet benchmark, compared with 72.54%, 71.09%, and 71.03% for Tensor Field Network, PointNet, and PointMamba with similar parameter counts. These results highlight HyQuRP's strong data efficiency and suggest the potential of equivariant quantum machine learning approaches in symmetry-sensitive tasks.
Discovering new phenomena at the Large Hadron Collider (LHC) involves the identification of rare signals over conventional backgrounds. Thus binary classification tasks are ubiquitous in analyses of the vast amounts of LHC data. We develop a Lie-Equivariant Quantum Graph Neural Network (Lie-EQGNN), a quantum model that is not only data efficient, but also has symmetry-preserving properties. Since Lorentz group equivariance has been shown to be beneficial for jet tagging, we build a Lorentz-equivariant quantum GNN for quark-gluon jet discrimination and show that its performance is on par with its classical state-of-the-art counterpart LorentzNet, making it a viable alternative to the conventional computing paradigm.