Quantum machine learning (QML) models are aimed at learning from data encoded in quantum states.Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model) are likely to have trainability and generalization issues, especially for large problem sizes.As such, it is fundamental to develop schemes that encode as much information as available about the problem at hand.In this work we present a simple, yet powerful, framework where the underlying invariances in the data are used to build QML models that, by construction, respect those symmetries.These so-called group-invariant models produce outputs that remain invariant under the action of any element of the symmetry group G associated with the dataset.We present theoretical results underpinning the design of G-invariant models, and exemplify their application through several paradigmatic QML classification tasks, including cases when G is a continuous Lie group and also when it is a discrete symmetry group.Notably, our framework allows us to recover, in an elegant way, several well-known algorithms for the literature, as well as to discover new ones.Taken together, we expect that our results will help pave the way towards a more geometric and group-theoretic approach to QML model design.
Quantum machine learning (QML) models are aimed at learning from data encoded in quantum states.Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model) are likely to have trainability and generalization issues, especially for large problem sizes.As such, it is fundamental to develop schemes that encode as much information as available about the problem at hand.In this work we present a simple, yet powerful, framework where the underlying invariances in the data are used to build QML models that, by construction, respect those symmetries.These so-called group-invariant models produce outputs that remain invariant under the action of any element of the symmetry group G associated with the dataset.We present theoretical results underpinning the design of G-invariant models, and exemplify their application through several paradigmatic QML classification tasks, including cases when G is a continuous Lie group and also when it is a discrete symmetry group.Notably, our framework allows us to recover, in an elegant way, several well-known algorithms for the literature, as well as to discover new ones.Taken together, we expect that our results will help pave the way towards a more geometric and group-theoretic approach to QML model design.
Recent advances in classical machine learning have shown that creating models with inductive biases encoding the symmetries of a problem can greatly improve performance. Importation of these ideas, combined with an existing rich body of work at the nexus of quantum theory and symmetry, has given rise to the field of Geometric Quantum Machine Learning (GQML). Following the success of its classical counterpart, it is reasonable to expect that GQML will play a crucial role in developing problem-specific and quantum-aware models capable of achieving a computational advantage. Despite the simplicity of the main idea of GQML -- create architectures respecting the symmetries of the data -- its practical implementation requires a significant amount of knowledge of group representation theory. We present an introduction to representation theory tools from the optics of quantum learning, driven by key examples involving discrete and continuous groups. These examples are sewn together by an exposition outlining the formal capture of GQML symmetries via "label invariance under the action of a group representation", a brief (but rigorous) tour through finite and compact Lie group representation theory, a reexamination of ubiquitous tools like Haar integration and twirling, and an overview of some successful strategies for detecting symmetries.
Quantum neural network architectures that have little to no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by creating models encoding the symmetries of the learning task. This is materialized through the usage of equivariant neural networks the action of which commutes with that of the symmetry. In this work, we import these ideas to the quantum realm by presenting a comprehensive theoretical framework to design equivariant quantum neural networks (EQNNs) for essentially any relevant symmetry group. We develop multiple methods to construct equivariant layers for EQNNs and analyze their advantages and drawbacks. Our methods can find unitary or general equivariant quantum channels efficiently even when the symmetry group is exponentially large or continuous. As a special implementation, we show how standard quantum convolutional neural networks (QCNNs) can be generalized to group-equivariant QCNNs where both the convolution and pooling layers are equivariant to the symmetry group. We then numerically demonstrate the effectiveness of a S U ( 2 ) -equivariant QCNN over symmetry-agnostic QCNN on a classification task of phases of matter in the bond-alternating Heisenberg model. Our framework can be readily applied to virtually all areas of quantum machine learning. Lastly, we discuss about how symmetry-informed models such as EQNNs provide hopes to alleviate central challenges such as barren plateaus, poor local minima, and sample complexity. Published by the American Physical Society 2024
Abstract Machine learning is among the most widely anticipated use cases for near-term quantum computers, however there remain significant theoretical and implementation challenges impeding its scale up. In particular, there is an emerging body of work which suggests that generic, data agnostic quantum machine learning (QML) architectures may suffer from severe trainability issues, with the gradient of typical variational parameters vanishing exponentially in the number of qubits. Additionally, the high expressibility of QML models can lead to overfitting on training data and poor generalisation performance. A promising strategy to combat both of these difficulties is to construct models which explicitly respect the symmetries inherent in their data, so-called geometric quantum machine learning (GQML). In this work, we utilise the techniques of GQML for the task of image classification, building new QML models which are equivariant with respect to reflections of the images. We find that these networks are capable of consistently and significantly outperforming generic ansatze on complicated real-world image datasets, bringing high-resolution image classification via quantum computers closer to reality. Our work highlights a potential pathway for the future development and implementation of powerful QML models which directly exploit the symmetries of data.
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.
To understand the intricacies of quantum geometric machine learning (QGML), it is essential to first examine the foundational concepts of geometric deep learning (GDL). This section addresses key questions such as: “Why is GDL necessary?”, “What advantages does it offer over traditional non-GDL?”, and “How does its complexity compare?”. We also explore the types of data required for GDL models and the preprocessing steps involved, which naturally leads to a discussion on why QGML provides significant advantages over classical GDL. The data commonly used in deep learning is Euclidean (text, image, and audio), meaning it is either one-dimensional or two-dimensional. However, our world is three-dimensional, and so should our data be. Non-Euclidean data represents more complex information with greater accuracy. For instance, in non-Euclidean data, the shortest valid path between two points is not necessarily the Euclidean distance. GDL mainly deals with graphs and manifold data. Graphs consist of nodes and edges – like in a network, where nodes might represent individuals and edges their relationships. Manifold data describes data points that lie on a lower-dimensional surface, even though they are embedded in higher-dimensional space. Our Earth, though not a perfect manifold, is a good approximation for practical purposes, aiding in navigation, remote sensing, and satellite imaging. Given that non-Euclidean data is large scale and irregularly arranged, traditional deep learning methods cannot be applied effectively, necessitating the use of GDL. GDL generally involves graph data processing and manifold data processing. We explore these areas before shifting focus to GQML. In quantum machine learning (QML), inductive biases inductive biases (the choices made during model construction) are crucial. Unlike classical machine learning, which is limited by vectors in Euclidean space, QML operates in Hilbert space. Leveraging underlying symmetries and data structures has led to the rise of QGML. Recent research has focused on designing equivariant quantum neural networks to efficiently find unitary or general equivariant quantum channels, even for large or continuous symmetry groups, alleviating issues like barren plateaus and poor local minima. Efforts have also been made to 2 impose symmetries through classical post-processing and by altering the ansatz to enforce symmetries. Recent studies involve learning symmetries in learning tasks to construct variational quantum learning models with improved generalization performance.
Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.