In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3. Both accuracy and generalizability metrics are considered. A classical equivariant model is used as a baseline for the performance comparison. The comparative performance of Quantum Machine Learning models with no symmetry equivariance, rotational and permutational equivariance, and graph embedded permutational equivariance is investigated. The performance differentials and the molecular geometry in question reveals the criteria for choice of models for generalizability. Graph embedding of features is shown to be an effective pathway to greater trainability for geometric datasets. Permutational symmetric embedding is found to be the most generalizable quantum Machine Learning model for geometric learning.
In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3. Both accuracy and generalizability metrics are considered. A classical equivariant model is used as a baseline for the performance comparison. The comparative performance of Quantum Machine Learning models with no symmetry equivariance, rotational and permutational equivariance, and graph embedded permutational equivariance is investigated. The performance differentials and the molecular geometry in question reveals the criteria for choice of models for generalizability. Graph embedding of features is shown to be an effective pathway to greater trainability for geometric datasets. Permutational symmetric embedding is found to be the most generalizable quantum Machine Learning model for geometric learning.
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.
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.
Abstract Geometric deep learning refers to the scenario in which the symmetries of a dataset are used to constrain the parameter space of a neural network and thus, improve their trainability and generalization. Recently, this idea has been incorporated into the field of quantum machine learning, which has given rise to equivariant quantum neural networks (EQNNs). In this work, we investigate the role of classical-to-quantum embedding on the performance of equivariant quantum convolutional neural networks (EQCNNs) for the classification of images. We discuss the connection between the data embedding method and the resulting representation of a symmetry group and analyze how changing representation affects the expressibility of an EQCNN. We numerically compare the classification accuracy of EQCNNs with three different basis-permuted amplitude embeddings to the one obtained from a non-equivariant quantum convolutional neural network (QCNN). Our results show a clear dependence of classification accuracy on the underlying embedding, especially for initial training iterations. The improvement in classification accuracy of EQCNN over non-equivariant QCNN may be present or absent depending on the particular embedding and dataset used. The noisy simulation using simple noise models shows that certain EQCNNs are more robust to noise than non-equivariant QCNNs. It is expected that the results of this work can be useful to the community for a better understanding of the importance of data embedding choice in the context of geometric quantum machine learning.
Abstract Despite the great promise of quantum machine learning models, there are several challenges one must overcome before unlocking their full potential. For instance, models based on quantum neural networks (QNNs) can suffer from excessive local minima and barren plateaus in their training landscapes. Recently, the nascent field of geometric quantum machine learning (GQML) has emerged as a potential solution to some of those issues. The key insight of GQML is that one should design architectures, such as equivariant QNNs, encoding the symmetries of the problem at hand. Here, we focus on problems with permutation symmetry (i.e., symmetry group Sn), and show how to build Sn-equivariant QNNs We provide an analytical study of their performance, proving that they do not suffer from barren plateaus, quickly reach overparametrization, and generalize well from small amounts of data. To verify our results, we perform numerical simulations for a graph state classification task. Our work provides theoretical guarantees for equivariant QNNs, thus indicating the power and potential of GQML.
Geometric Machine Learning (GML) successes have been achieved through the thorough study and design of new equivariant neural networks. In comparison, geometric quantum machine learning (GQML) models lack such a detailed understanding and, despite already several proposals, a unifying perspective on their design remains elusive. In this work, we focus on GQML models for graph problems that showcase a lot of structure and still remain frontier in machine learning. For the case when n-node graphs are encoded in n-qubit states, we provide a comprehensive characterization of their constituents. Taken together, these furnish us with a toolbox for the design of quantum graph models, and we further probe its benefits including the natural integration with classical models, generalization of known GQML models (sometimes extending their expressivity at virtually no cost), and straightforward classical pre-training strategies. The latter two features are demonstrated in dedicated numerical experiments.
Quantum Neural Networks (QNNs) are suggested as one of the quantum algorithms which can be efficiently simulated with a low depth on near-term quantum hardware in the presence of noises. However, their performance highly relies on choosing the most suitable architecture of Variational Quantum Algorithms (VQAs), and the problem-agnostic models often suffer issues regarding trainability and generalization power. As a solution, the most recent works explore Geometric Quantum Machine Learning (GQML) using QNNs equivariant with respect to the underlying symmetry of the dataset. GQML adds an inductive bias to the model by incorporating the prior knowledge on the given dataset and leads to enhancing the optimization performance while constraining the search space. This work proposes equivariant Quantum Convolutional Neural Networks (EquivQCNNs) for image classification under planar p4m symmetry, including reflectional and 90° rotational symmetry. We present the results tested in different use cases, such as phase detection of the 2D Ising model and classification of the extended MNIST dataset, and compare them with those obtained with the non-equivariant model, proving that the equivariance fosters better generalization of the model.