Group-Invariant Quantum Machine Learning

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 $\mathfrak{G}$ associated to the dataset. We present theoretical results underpinning the design of $\mathfrak{G}$-invariant models, and exemplify their application through several paradigmatic QML classification tasks including cases when $\mathfrak{G}$ 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.

Dynamical simulation via quantum machine learning with provable generalization

Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly investigated. Here we develop a framework for using QML methods to simulate quantum dynamics on near-term quantum hardware. We use generalization bounds, which bound the error a machine learning model makes on unseen data, to rigorously analyze the training data requirements of an algorithm within this framework. This provides a guarantee that our algorithm is resource-efficient, both in terms of qubit and data requirements. Our numerics exhibit efficient scaling with problem size, and we simulate 20 times longer than Trotterization on IBMQ-Bogota.

Out-of-distribution generalization for learning quantum dynamics

Generalization bounds are a critical tool to assess the training data requirements of Quantum Machine Learning (QML). Recent work has established guarantees for in-distribution generalization of quantum neural networks (QNNs), where training and testing data are assumed to be drawn from the same data distribution. However, there are currently no results on out-of-distribution generalization in QML, where we require a trained model to perform well even on data drawn from a distribution different from the training distribution. In this work, we prove out-of-distribution generalization for the task of learning an unknown unitary using a QNN and for a broad class of training and testing distributions. In particular, we show that one can learn the action of a unitary on entangled states using only product state training data. We numerically illustrate this by showing that the evolution of a Heisenberg spin chain can be learned using only product training states. Since product states can be prepared using only single-qubit gates, this advances the prospects of learning quantum dynamics using near term quantum computers and quantum experiments, and further opens up new methods for both the classical and quantum compilation of quantum circuits.

Covariance matrix preparation for quantum principal component analysis

Principal component analysis (PCA) is a dimensionality reduction method in data analysis that involves diagonalizing the covariance matrix of the dataset. Recently, quantum algorithms have been formulated for PCA based on diagonalizing a density matrix. These algorithms assume that the covariance matrix can be encoded in a density matrix, but a concrete protocol for this encoding has been lacking. Our work aims to address this gap. Assuming amplitude encoding of the data, with the data given by the ensemble $\{p_i,| \psi_i \rangle\}$, then one can easily prepare the ensemble average density matrix $\overline{\rho} = \sum_i p_i |\psi_i\rangle \langle \psi_i |$. We first show that $\overline{\rho}$ is precisely the covariance matrix whenever the dataset is centered. For quantum datasets, we exploit global phase symmetry to argue that there always exists a centered dataset consistent with $\overline{\rho}$, and hence $\overline{\rho}$ can always be interpreted as a covariance matrix. This provides a simple means for preparing the covariance matrix for arbitrary quantum datasets or centered classical datasets. For uncentered classical datasets, our method is so-called "PCA without centering", which we interpret as PCA on a symmetrized dataset. We argue that this closely corresponds to standard PCA, and we derive equations and inequalities that bound the deviation of the spectrum obtained with our method from that of standard PCA. We numerically illustrate our method for the MNIST handwritten digit dataset. We also argue that PCA on quantum datasets is natural and meaningful, and we numerically implement our method for molecular ground-state datasets.

The quantum low-rank approximation problem

We consider a quantum version of the famous low-rank approximation problem. Specifically, we consider the distance $D(\rho,\sigma)$ between two normalized quantum states, $\rho$ and $\sigma$, where the rank of $\sigma$ is constrained to be at most $R$. For both the trace distance and Hilbert-Schmidt distance, we analytically solve for the optimal state $\sigma$ that minimizes this distance. For the Hilbert-Schmidt distance, the unique optimal state is $\sigma = \tau_R +N_R$, where $\tau_R = \Pi_R \rho \Pi_R$ is given by projecting $\rho$ onto its $R$ principal components with projector $\Pi_R$, and $N_R$ is a normalization factor given by $N_R = \frac{1- \text{Tr}(\tau_R)}{R}\Pi_R$. For the trace distance, this state is also optimal but not uniquely optimal, and we provide the full set of states that are optimal. We briefly discuss how our results have application for performing principal component analysis (PCA) via variational optimization on quantum computers.

Generalization in quantum machine learning from few training data

Modern quantum machine learning (QML) methods involve variationally optimizing a parameterized quantum circuit on a training data set, and subsequently making predictions on a testing data set (i.e., generalizing). In this work, we provide a comprehensive study of generalization performance in QML after training on a limited number $N$ of training data points. We show that the generalization error of a quantum machine learning model with $T$ trainable gates scales at worst as $\sqrt{T/N}$. When only $K \ll T$ gates have undergone substantial change in the optimization process, we prove that the generalization error improves to $\sqrt{K / N}$. Our results imply that the compiling of unitaries into a polynomial number of native gates, a crucial application for the quantum computing industry that typically uses exponential-size training data, can be sped up significantly. We also show that classification of quantum states across a phase transition with a quantum convolutional neural network requires only a very small training data set. Other potential applications include learning quantum error correcting codes or quantum dynamical simulation. Our work injects new hope into the field of QML, as good generalization is guaranteed from few training data.

Subtleties in the trainability of quantum machine learning models

A new paradigm for data science has emerged, with quantum data, quantum models, and quantum computational devices. This field, called Quantum Machine Learning (QML), aims to achieve a speedup over traditional machine learning for data analysis. However, its success usually hinges on efficiently training the parameters in quantum neural networks, and the field of QML is still lacking theoretical scaling results for their trainability. Some trainability results have been proven for a closely related field called Variational Quantum Algorithms (VQAs). While both fields involve training a parametrized quantum circuit, there are crucial differences that make the results for one setting not readily applicable to the other. In this work we bridge the two frameworks and show that gradient scaling results for VQAs can also be applied to study the gradient scaling of QML models. Our results indicate that features deemed detrimental for VQA trainability can also lead to issues such as barren plateaus in QML. Consequently, our work has implications for several QML proposals in the literature. In addition, we provide theoretical and numerical evidence that QML models exhibit further trainability issues not present in VQAs, arising from the use of a training dataset. We refer to these as dataset-induced barren plateaus. These results are most relevant when dealing with classical data, as here the choice of embedding scheme (i.e., the map between classical data and quantum states) can greatly affect the gradient scaling.

Theory of overparametrization in quantum neural networks

The prospect of achieving quantum advantage with Quantum Neural Networks (QNNs) is exciting. Understanding how QNN properties (e.g., the number of parameters $M$) affect the loss landscape is crucial to the design of scalable QNN architectures. Here, we rigorously analyze the overparametrization phenomenon in QNNs with periodic structure. We define overparametrization as the regime where the QNN has more than a critical number of parameters $M_c$ that allows it to explore all relevant directions in state space. Our main results show that the dimension of the Lie algebra obtained from the generators of the QNN is an upper bound for $M_c$, and for the maximal rank that the quantum Fisher information and Hessian matrices can reach. Underparametrized QNNs have spurious local minima in the loss landscape that start disappearing when $M\geq M_c$. Thus, the overparametrization onset corresponds to a computational phase transition where the QNN trainability is greatly improved by a more favorable landscape. We then connect the notion of overparametrization to the QNN capacity, so that when a QNN is overparametrized, its capacity achieves its maximum possible value. We run numerical simulations for eigensolver, compilation, and autoencoding applications to showcase the overparametrization computational phase transition. We note that our results also apply to variational quantum algorithms and quantum optimal control.

Entangled Datasets for Quantum Machine Learning

High-quality, large-scale datasets have played a crucial role in the development and success of classical machine learning. Quantum Machine Learning (QML) is a new field that aims to use quantum computers for data analysis, with the hope of obtaining a quantum advantage of some sort. While most proposed QML architectures are benchmarked using classical datasets, there is still doubt whether QML on classical datasets will achieve such an advantage. In this work, we argue that one should instead employ quantum datasets composed of quantum states. For this purpose, we introduce the NTangled dataset composed of quantum states with different amounts and types of multipartite entanglement. We first show how a quantum neural network can be trained to generate the states in the NTangled dataset. Then, we use the NTangled dataset to benchmark QML models for supervised learning classification tasks. We also consider an alternative entanglement-based dataset, which is scalable and is composed of states prepared by quantum circuits with different depths. As a byproduct of our results, we introduce a novel method for generating multipartite entangled states, providing a use-case of quantum neural networks for quantum entanglement theory.