The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided design methods which explores the chemical space based on existing molecular dataset. Quantum machine learning has emerged as an atypical learning method that may speed up some classical learning tasks because of its strong expressive power. However, near-term quantum computers suffer from limited number of qubits which hinders the representation learning in high dimensional spaces. We present a scalable quantum generative autoencoder (SQ-VAE) for simultaneously reconstructing and sampling drug molecules, and a corresponding vanilla variant (SQ-AE) for better reconstruction. The architectural strategies in hybrid quantum classical networks such as, adjustable quantum layer depth, heterogeneous learning rates, and patched quantum circuits are proposed to learn high dimensional dataset such as, ligand-targeted drugs. Extensive experimental results are reported for different dimensions including 8x8 and 32x32 after choosing suitable architectural strategies. The performance of quantum generative autoencoder is compared with the corresponding classical counterpart throughout all experiments. The results show that quantum computing advantages can be achieved for normalized low-dimension molecules, and that high-dimension molecules generated from quantum generative autoencoders have better drug properties within the same learning period.
We develop a theoretical framework for $S_n$-equivariant convolutional quantum circuits with SU$(d)$-symmetry, building on and significantly generalizing Jordan's Permutational Quantum Computing (PQC) formalism based on Schur-Weyl duality connecting both SU$(d)$ and $S_n$ actions on qudits. In particular, we utilize the Okounkov-Vershik approach to prove Harrow's statement (Ph.D. Thesis 2005 p.160) on the equivalence between $\operatorname{SU}(d)$ and $S_n$ irrep bases and to establish the $S_n$-equivariant Convolutional Quantum Alternating Ans\"atze ($S_n$-CQA) using Young-Jucys-Murphy (YJM) elements. We prove that $S_n$-CQA is able to generate any unitary in any given $S_n$ irrep sector, which may serve as a universal model for a wide array of quantum machine learning problems with the presence of SU($d$) symmetry. Our method provides another way to prove the universality of Quantum Approximate Optimization Algorithm (QAOA) and verifies that 4-local SU($d$) symmetric unitaries are sufficient to build generic SU($d$) symmetric quantum circuits up to relative phase factors. We present numerical simulations to showcase the effectiveness of the ans\"atze to find the ground state energy of the $J_1$--$J_2$ antiferromagnetic Heisenberg model on the rectangular and Kagome lattices. Our work provides the first application of the celebrated Okounkov-Vershik's $S_n$ representation theory to quantum physics and machine learning, from which to propose quantum variational ans\"atze that strongly suggests to be classically intractable tailored towards a specific optimization problem.
There is increasing interest in the development of gate-based quantum circuits for the training of machine learning models. Yet, little is understood concerning the parameters of circuit design, and the effects of noise and other measurement errors on the performance of quantum machine learning models. In this paper, we explore the practical implications of key circuit design parameters (number of qubits, depth etc.) using several standard machine learning datasets and IBM's Qiskit simulator. In total we evaluate over 6500 unique circuits with $n \approx 120700$ individual runs. We find that in general shallow (low depth) wide (more qubits) circuit topologies tend to outperform deeper ones in settings without noise. We also explore the implications and effects of different notions of noise and discuss circuit topologies that are more / less robust to noise for classification machine learning tasks. Based on the findings we define guidelines for circuit topologies that show near-term promise for the realisation of quantum machine learning algorithms using gate-based NISQ quantum computer.
In recent years, research on near-term quantum machine learning has explored how classical machine learning algorithms endowed with access to quantum kernels (similarity measures) can outperform their purely classical counterparts. Although theoretical work has shown provable advantage on synthetic data sets, no work done to date has studied empirically whether quantum advantage is attainable and with what kind of data set. In this paper, we report the first systematic investigation of empirical quantum advantage (EQA) in healthcare and life sciences and propose an end-to-end framework to study EQA. We selected electronic health records (EHRs) data subsets and created a configuration space of 5-20 features and 200-300 training samples. For each configuration coordinate, we trained classical support vector machine (SVM) models based on radial basis function (RBF) kernels and quantum models with custom kernels using an IBM quantum computer, making this one of the largest quantum machine learning experiments to date. We empirically identified regimes where quantum kernels could provide advantage on a particular data set and introduced a terrain ruggedness index, a metric to help quantitatively estimate how the accuracy of a given model will perform as a function of the number of features and sample size. The generalizable framework introduced here represents a key step towards a priori identification of data sets where quantum advantage could exist.
In this research, we extend the universal reinforcement learning (URL) agent models of artificial general intelligence to quantum environments. The utility function of a classical exploratory stochastic Knowledge Seeking Agent, KL-KSA, is generalized to distance measures from quantum information theory on density matrices. Quantum process tomography (QPT) algorithms form the tractable subset of programs for modeling environmental dynamics. The optimal QPT policy is selected based on a mutable cost function based on algorithmic complexity as well as computational resource complexity. Instead of Turing machines, we estimate the cost metrics on a high-level language to allow realistic experimentation. The entire agent design is encapsulated in a self-replicating quine which mutates the cost function based on the predictive value of the optimal policy choosing scheme. Thus, multiple agents with pareto-optimal QPT policies evolve using genetic programming, mimicking the development of physical theories each with different resource trade-offs. This formal framework is termed Quantum Knowledge Seeking Agent (QKSA). Despite its importance, few quantum reinforcement learning models exist in contrast to the current thrust in quantum machine learning. QKSA is the first proposal for a framework that resembles the classical URL models. Similar to how AIXI-tl is a resource-bounded active version of Solomonoff universal induction, QKSA is a resource-bounded participatory observer framework to the recently proposed algorithmic information-based reconstruction of quantum mechanics. QKSA can be applied for simulating and studying aspects of quantum information theory. Specifically, we demonstrate that it can be used to accelerate quantum variational algorithms which include tomographic reconstruction as its integral subroutine.
In this work we introduce a novel approach to the pulsar classification problem in time-domain radio astronomy using a Born machine, often referred to as a quantum neural network. Using a single-qubit architecture, we show that the pulsar classification problem maps well to the Bloch sphere and that comparable accuracies to more classical machine learning approaches are achievable. We introduce a novel single-qubit encoding for the pulsar data used in this work and show that this performs comparably to a multi-qubit QAOA encoding.
It has been shown that the apparent advantage of some quantum machine learning algorithms may be efficiently replicated using classical algorithms with suitable data access -- a process known as dequantization. Existing works on dequantization compare quantum algorithms which take copies of an n-qubit quantum state $|x\rangle = \sum_{i} x_i |i\rangle$ as input to classical algorithms which have sample and query (SQ) access to the vector $x$. In this note, we prove that classical algorithms with SQ access can accomplish some learning tasks exponentially faster than quantum algorithms with quantum state inputs. Because classical algorithms are a subset of quantum algorithms, this demonstrates that SQ access can sometimes be significantly more powerful than quantum state inputs. Our findings suggest that the absence of exponential quantum advantage in some learning tasks may be due to SQ access being too powerful relative to quantum state inputs. If we compare quantum algorithms with quantum state inputs to classical algorithms with access to measurement data on quantum states, the landscape of quantum advantage can be dramatically different. We remark that when the quantum states are constructed from exponential-size classical data, comparing SQ access and quantum state inputs is appropriate since both require exponential time to prepare.
Quantum machine learning (QML) algorithms have obtained great relevance in the machine learning (ML) field due to the promise of quantum speedups when performing basic linear algebra subroutines (BLAS), a fundamental element in most ML algorithms. By making use of BLAS operations, we propose, implement and analyze a quantum k-means (qk-means) algorithm with a low time complexity of $\mathcal{O}(NKlog(D)I/C)$ to apply it to the fundamental problem of discriminating quantum states at readout. Discriminating quantum states allows the identification of quantum states $|0\rangle$ and $|1\rangle$ from low-level in-phase and quadrature signal (IQ) data, and can be done using custom ML models. In order to reduce dependency on a classical computer, we use the qk-means to perform state discrimination on the IBMQ Bogota device and managed to find assignment fidelities of up to 98.7% that were only marginally lower than that of the k-means algorithm. Inspection of assignment fidelity scores resulting from applying both algorithms to a combination of quantum states showed concordance to our correlation analysis using Pearson Correlation coefficients, where evidence shows cross-talk in the (1, 2) and (2, 3) neighboring qubit couples for the analyzed device.
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization. Many problems appearing in science and engineering can be rewritten as a set of differential equations. Quantum algorithms for solving differential equations have shown a provable advantage in the fault-tolerant quantum computing regime, where deep and wide quantum circuits can be used to solve large linear systems like partial differential equations (PDEs) efficiently. Recently, variational approaches to solving non-linear PDEs also with near-term quantum devices were proposed. One of the most promising general approaches is based on recent developments in the field of scientific machine learning for solving PDEs. We extend the applicability of near-term quantum computers to more general scientific machine learning tasks, including the discovery of differential equations from a dataset of measurements. We use differentiable quantum circuits (DQCs) to solve equations parameterized by a library of operators, and perform regression on a combination of data and equations. Our results show a promising path to Quantum Model Discovery (QMoD), on the interface between classical and quantum machine learning approaches. We demonstrate successful parameter inference and equation discovery using QMoD on different systems including a second-order, ordinary differential equation and a non-linear, partial differential equation.
Quantum kernel methods are considered a promising avenue for applying quantum computers to machine learning problems. Identifying hyperparameters controlling the inductive bias of quantum machine learning models is expected to be crucial given the central role hyperparameters play in determining the performance of classical machine learning methods. In this work we introduce the hyperparameter controlling the bandwidth of a quantum kernel and show that it controls the expressivity of the resulting model. We use extensive numerical experiments with multiple quantum kernels and classical datasets to show consistent change in the model behavior from underfitting (bandwidth too large) to overfitting (bandwidth too small), with optimal generalization in between. We draw a connection between the bandwidth of classical and quantum kernels and show analogous behavior in both cases. Furthermore, we show that optimizing the bandwidth can help mitigate the exponential decay of kernel values with qubit count, which is the cause behind recent observations that the performance of quantum kernel methods decreases with qubit count. We reproduce these negative results and show that if the kernel bandwidth is optimized, the performance instead improves with growing qubit count and becomes competitive with the best classical methods.
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.
Variational quantum circuits are used in quantum machine learning and variational quantum simulation tasks. Designing good variational circuits or predicting how well they perform for given learning or optimization tasks is still unclear. Here we discuss these problems, analyzing variational quantum circuits using the theory of neural tangent kernels. We define quantum neural tangent kernels, and derive dynamical equations for their associated loss function in optimization and learning tasks. We analytically solve the dynamics in the frozen limit, or lazy training regime, where variational angles change slowly and a linear perturbation is good enough. We extend the analysis to a dynamical setting, including quadratic corrections in the variational angles. We then consider hybrid quantum-classical architecture and define a large-width limit for hybrid kernels, showing that a hybrid quantum-classical neural network can be approximately Gaussian. The results presented here show limits for which analytical understandings of the training dynamics for variational quantum circuits, used for quantum machine learning and optimization problems, are possible. These analytical results are supported by numerical simulations of quantum machine learning experiments.
Quantum kernel method is one of the key approaches to quantum machine learning, which has the advantages that it does not require optimization and has theoretical simplicity. By virtue of these properties, several experimental demonstrations and discussions of the potential advantages have been developed so far. However, as is the case in classical machine learning, not all quantum machine learning models could be regarded as kernel methods. In this work, we explore a quantum machine learning model with a deep parameterized quantum circuit and aim to go beyond the conventional quantum kernel method. In this case, the representation power and performance are expected to be enhanced, while the training process might be a bottleneck because of the barren plateaus issue. However, we find that parameters of a deep enough quantum circuit do not move much from its initial values during training, allowing first-order expansion with respect to the parameters. This behavior is similar to the neural tangent kernel in the classical literatures, and such a deep variational quantum machine learning can be described by another emergent kernel, quantum tangent kernel. Numerical simulations show that the proposed quantum tangent kernel outperforms the conventional quantum kernel method for an ansatz-generated dataset. This work provides a new direction beyond the conventional quantum kernel method and explores potential power of quantum machine learning with deep parameterized quantum circuits.
In recent years, with rapid progress in the development of quantum technologies, quantum machine learning has attracted a lot of interest. In particular, a family of hybrid quantum-classical neural networks, consisting of classical and quantum elements, has been massively explored for the purpose of improving the performance of classical neural networks. In this paper, we propose a novel hybrid quantum-classical algorithm called quantum dilated convolutional neural networks (QDCNNs). Our method extends the concept of dilated convolution, which has been widely applied in modern deep learning algorithms, to the context of hybrid neural networks. The proposed QDCNNs are able to capture larger context during the quantum convolution process while reducing the computational cost. We perform empirical experiments on MNIST and Fashion-MNIST datasets for the task of image recognition and demonstrate that QDCNN models generally enjoy better performances in terms of both accuracy and computation efficiency compared to existing quantum convolutional neural networks (QCNNs).
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.
Machine learning algorithms based on parametrized quantum circuits are prime candidates for near-term applications on noisy quantum computers. In this direction, various types of quantum machine learning models have been introduced and studied extensively. Yet, our understanding of how these models compare, both mutually and to classical models, remains limited. In this work, we identify a constructive framework that captures all standard models based on parametrized quantum circuits: that of linear quantum models. In particular, we show using tools from quantum information theory how data re-uploading circuits, an apparent outlier of this framework, can be efficiently mapped into the simpler picture of linear models in quantum Hilbert spaces. Furthermore, we analyze the experimentally-relevant resource requirements of these models in terms of qubit number and amount of data needed to learn. Based on recent results from classical machine learning, we prove that linear quantum models must utilize exponentially more qubits than data re-uploading models in order to solve certain learning tasks, while kernel methods additionally require exponentially more data points. Our results provide a more comprehensive view of quantum machine learning models as well as insights on the compatibility of different models with NISQ constraints.
In the context of quantum information, highly nonlinear regimes, such as those supporting solitons, are marginally investigated. We miss general methods for quantum solitons, although they can act as entanglement generators or as self-organized quantum processors. We develop a computational approach that uses a neural network as a variational ansatz for quantum solitons in an array of waveguides. By training the resulting phase-space quantum machine learning model, we find different soliton solutions varying the number of particles and interaction strength. We consider Gaussian states that enable measuring the degree of entanglement and sampling the probability distribution of many-particle events. We also determine the probability of generating particle pairs and unveil that soliton bound states emit correlated pairs. These results may have a role in boson sampling with nonlinear systems and in quantum processors for entangled nonlinear waves.
Recent work suggests that quantum machine learning techniques can be used for classical image classification by encoding the images in quantum states and using a quantum neural network for inference. However, such work has been restricted to very small input images, at most 4 x 4, that are unrealistic and cannot even be accurately labeled by humans. The primary difficulties in using larger input images is that hitherto-proposed encoding schemes necessitate more qubits than are physically realizable. We propose a framework to classify larger, realistic images using quantum systems. Our approach relies on a novel encoding mechanism that embeds images in quantum states while necessitating fewer qubits than prior work. Our framework is able to classify images that are larger than previously possible, up to 16 x 16 for the MNIST dataset on a personal laptop, and obtains accuracy comparable to classical neural networks with the same number of learnable parameters. We also propose a technique for further reducing the number of qubits needed to represent images that may result in an easier physical implementation at the expense of final performance. Our work enables quantum machine learning and classification on classical datasets of dimensions that were previously intractable by physically realizable quantum computers or classical simulation
Quantum machine learning promises to efficiently solve important problems. There are two persistent challenges in classical machine learning: the lack of labeled data, and the limit of computational power. We propose a novel framework that resolves both issues: quantum semi-supervised learning. Moreover, we provide a protocol in systematically designing quantum machine learning algorithms with quantum supremacy, which can be extended beyond quantum semi-supervised learning. In the meantime, we show that naive quantum matrix product estimation algorithm outperforms the best known classical matrix multiplication algorithm. We showcase two concrete quantum semi-supervised learning algorithms: a quantum self-training algorithm named the propagating nearest-neighbor classifier, and the quantum semi-supervised K-means clustering algorithm. By doing time complexity analysis, we conclude that they indeed possess quantum supremacy.
Quantum computers are expected to surpass the computational capabilities of classical computers during this decade, and achieve disruptive impact on numerous industry sectors, particularly finance. In fact, finance is estimated to be the first industry sector to benefit from Quantum Computing not only in the medium and long terms, but even in the short term. This review paper presents the state of the art of quantum algorithms for financial applications, with particular focus to those use cases that can be solved via Machine Learning.