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Machine Learning Science and Technology

A path towards quantum advantage in training deep generative models with quantum annealers

Walter Vinci, Lorenzo Buffoni, Hossein Sadeghi, Amir H. Khoshaman, Evgeny Andriyash, M. H. S. Amin

Published Jul 2, 2020• 54 citations
Publisher

Abstract

The development of quantum-classical hybrid (QCH) algorithms is critical to achieve state-of-the-art computational models. A QCH variational autoencoder (QVAE) was introduced in reference [ 1 ] by some of the authors of this paper. QVAE consists of a classical auto-encoding structure realized by traditional deep neural networks to perform inference to and generation from, a discrete latent space. The latent generative process is formalized as thermal sampling from a quantum Boltzmann machine (QBM). This setup allows quantum-assisted training of deep generative models by physically simulating the generative process with quantum annealers. In this paper, we have successfully employed D-Wave quantum annealers as Boltzmann samplers to perform quantum-assisted, end-to-end training of QVAE. The hybrid structure of QVAE allows us to deploy current-generation quantum annealers in QCH generative models to achieve competitive performance on datasets such as MNIST. The results presented in this paper suggest that commercially available quantum annealers can be deployed, in conjunction with well-crafted classical deep neutral networks, to achieve competitive results in unsupervised and semisupervised tasks on large-scale datasets. We also provide evidence that our setup is able to exploit large latent-space QBMs, which develop slowly mixing modes. This expressive latent space results in slow and inefficient classical sampling and paves the way to achieve quantum advantage with quantum annealing in realistic sampling applications.

DOI
10.1088/2632-2153/aba220

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The development of quantum-classical hybrid (QCH) algorithms is critical to achieve state-of-the-art computational models. A QCH variational autoencoder (QVAE) was introduced in reference [ 1 ] by some of the authors of this paper. QVAE consists of a classical auto-encoding structure realized by traditional deep neural networks to perform inference to and generation from, a discrete latent space. The latent generative process is formalized as thermal sampling from a quantum Boltzmann machine (QBM). This setup allows quantum-assisted training of deep generative models by physically simulating the generative process with quantum annealers. In this paper, we have successfully employed D-Wave quantum annealers as Boltzmann samplers to perform quantum-assisted, end-to-end training of QVAE. The hybrid structure of QVAE allows us to deploy current-generation quantum annealers in QCH generative models to achieve competitive performance on datasets such as MNIST. The results presented in this paper suggest that commercially available quantum annealers can be deployed, in conjunction with well-crafted classical deep neutral networks, to achieve competitive results in unsupervised and semisupervised tasks on large-scale datasets. We also provide evidence that our setup is able to exploit large latent-space QBMs, which develop slowly mixing modes. This expressive latent space results in slow and inefficient classical sampling and paves the way to achieve quantum advantage with quantum annealing in realistic sampling applications.
The development of quantum-classical hybrid (QCH) algorithms is critical to achieve state-of-the-art computational models. A QCH variational autoencoder (QVAE) was introduced in Ref. [1] by some of the authors of this paper. QVAE consists of a classical auto-encoding structure realized by traditional deep neural networks to perform inference to, and generation from, a discrete latent space. The latent generative process is formalized as thermal sampling from either a quantum or classical Boltzmann machine (QBM or BM). This setup allows quantum-assisted training of deep generative models by physically simulating the generative process with quantum annealers. In this paper, we have successfully employed D-Wave quantum annealers as Boltzmann samplers to perform quantum-assisted, end-to-end training of QVAE. The hybrid structure of QVAE allows us to deploy current-generation quantum annealers in QCH generative models to achieve competitive performance on datasets such as MNIST. The results presented in this paper suggest that commercially available quantum annealers can be deployed, in conjunction with well-crafted classical deep neutral networks, to achieve competitive results in unsupervised and semisupervised tasks on large-scale datasets. We also provide evidence that our setup is able to exploit large latent-space (Q)BMs, which develop slowly mixing modes. This expressive latent space results in slow and inefficient classical sampling, and paves the way to achieve quantum advantage with quantum annealing in realistic sampling applications.
Abstract Variational autoencoders (VAEs) are powerful generative models with the salient ability to perform inference. Here, we introduce a quantum variational autoencoder (QVAE): a VAE whose latent generative process is implemented as a quantum Boltzmann machine (QBM). We show that our model can be trained end-to-end by maximizing a well-defined loss-function: a ‘quantum’ lower-bound to a variational approximation of the log-likelihood. We use quantum Monte Carlo (QMC) simulations to train and evaluate the performance of QVAEs. To achieve the best performance, we first create a VAE platform with discrete latent space generated by a restricted Boltzmann machine. Our model achieves state-of-the-art performance on the MNIST dataset when compared against similar approaches that only involve discrete variables in the generative process. We consider QVAEs with a smaller number of latent units to be able to perform QMC simulations, which are computationally expensive. We show that QVAEs can be trained effectively in regimes where quantum effects are relevant despite training via the quantum bound. Our findings open the way to the use of quantum computers to train QVAEs to achieve competitive performance for generative models. Placing a QBM in the latent space of a VAE leverages the full potential of current and next-generation quantum computers as sampling devices.
Understanding how the D-Wave quantum computer could be used for machine learning problems is of growing interest. Our work explores the feasibility of using the D-Wave as a sampler for a machine learning task. We describe a hybrid method that combines a classical deep neural network autoencoder with a quantum annealing Restricted Boltzmann Machine (RBM) using the D-Wave for image generation. Our method overcomes two key limitations in the 2000-qubit D-Wave processor, namely the limited number of qubits available to accommodate typical problem sizes for fully connected quantum objective functions, and samples that are binary pixel representations. As a consequence of these limitations we are able to show how we achieved nearly a 22-fold compression factor of grayscale 28 x 28 sized images to binary 6 x 6 sized images with a lossy recovery of the original 28 x 28 grayscale images. We further show how generating samples from the D-Wave after training the RBM, resulted in 28 x 28 images that were variations of the original input data distribution, as opposed to recreating the training samples. We evaluated the quality of this method by using a downstream classification method. We formulated a MNIST classification problem using a deep convolutional neural network that used samples from the quantum RBM to train the MNIST classifier and compared the results with a MNIST classifier trained with the original MNIST training data set, as well as a MNIST classifier trained using classical RBM samples. We also explored using a secondary dataset, the MNIST Fashion dataset and demonstrate the first quantum-generated fashion. Our hybrid autoencoder approach indicates advantage for RBM results relative to the use of a current RBM classical computer implementation for image-based machine learning and even more promising results for the next generation D-Wave quantum system. Our method for compression and image mappings is not constrained to RBMs, the autoencoder part of this method could be coupled with other quantum-based algorithms.
Energy-based models provide a natural bridge between statistical physics and machine learning by representing data through structured energy landscapes. Boltzmann machines are a particularly compelling class of such models for capturing complex interactions among latent variables, but their use in modern generative learning has been limited by the classical intractability of sampling from general (non-restricted) Boltzmann distributions. Here we develop a quantum-annealing-based framework that enables variational autoencoders with general Boltzmann priors. The framework employs three complementary annealing modes tailored to different stages of learning and deployment: diabatic quantum annealing provides unbiased Boltzmann samples for efficient training, slower annealing concentrates samples near low-energy configurations of the learned prior for unconditional generation, and conditional annealing with external fields steers the learned energy landscape toward attribute-specific regions for conditional generation and semantic editing. Using up to 2000 qubits on a D-Wave Advantage2 processor, we demonstrate stable training and high-quality generation on MNIST, Fashion-MNIST, and CelebA, achieving faster convergence and lower reconstruction loss than a Gaussian-prior VAE with the same encoder-decoder architecture. Beyond generation, the learned energy function provides out-of-distribution detection signals that add discriminative power beyond reconstruction loss. We demonstrate that these scores separate in-distribution samples from held-out digit classes in one-class MNIST experiments and improve the detection of market regime shifts in financial data. These results establish quantum annealing as a practical and controllable physical mechanism for energy-based representation learning and generative modeling beyond the reach of tractable classical approaches.
Abstract Generative models have the capacity to model and generate new examples from a dataset and have an increasingly diverse set of applications driven by commercial and academic interest. In this work, we present an algorithm for learning a latent variable generative model via generative adversarial learning where the canonical uniform noise input is replaced by samples from a graphical model. This graphical model is learned by a Boltzmann machine which learns low-dimensional feature representation of data extracted by the discriminator. A quantum processor can be used to sample from the model to train the Boltzmann machine. This novel hybrid quantum-classical algorithm joins a growing family of algorithms that use a quantum processor sampling subroutine in deep learning, and provides a scalable framework to test the advantages of quantum-assisted learning. For the latent space model, fully connected, symmetric bipartite and Chimera graph topologies are compared on a reduced stochastically binarized MNIST dataset, for both classical and quantum sampling methods. The quantum-assisted associative adversarial network successfully learns a generative model of the MNIST dataset for all topologies. Evaluated using the Fréchet inception distance and inception score, the quantum and classical versions of the algorithm are found to have equivalent performance for learning an implicit generative model of the MNIST dataset. Classical sampling is used to demonstrate the algorithm on the LSUN bedrooms dataset, indicating scalability to larger and color datasets. Though the quantum processor used here is a quantum annealer, the algorithm is general enough such that any quantum processor, such as gate model quantum computers, may be substituted as a sampler.
Deep generative chemistry models emerge as powerful tools to expedite drug discovery. However, the immense size and complexity of the structural space of all possible drug-like molecules pose significant obstacles, which could be overcome with hybrid architectures combining quantum computers with deep classical networks. As the first step toward this goal, we built a compact discrete variational autoencoder (DVAE) with a Restricted Boltzmann Machine (RBM) of reduced size in its latent layer. The size of the proposed model was small enough to fit on a state-of-the-art D-Wave quantum annealer and allowed training on a subset of the ChEMBL dataset of biologically active compounds. Finally, we generated 2331 novel chemical structures with medicinal chemistry and synthetic accessibility properties in the ranges typical for molecules from ChEMBL. The presented results demonstrate the feasibility of using already existing or soon-to-be-available quantum computing devices as testbeds for future drug discovery applications.