Aaron Mark Thomas

Aaron Mark Thomas, Harry Youel, Sharu Theresa Jose

Recent proposals for quantum generative adversarial networks (GANs) suffer from the issue of mode collapse, analogous to classical GANs, wherein the distribution learnt by the GAN fails to capture the high mode complexities of the target distribution. Mode collapse can arise due to the use of uninformed prior distributions in the generative learning task. To alleviate the issue of mode collapse for quantum GANs, this work presents a novel \textbf{hybrid quantum-classical generative model}, the VAE-QWGAN, which combines the strengths of a classical Variational AutoEncoder (VAE) with a hybrid Quantum Wasserstein GAN (QWGAN). The VAE-QWGAN fuses the VAE decoder and QWGAN generator into a single quantum model, and utilizes the VAE encoder for data-dependant latent vector sampling during training. This in turn, enhances the diversity and quality of generated images. To generate new data from the trained model at inference, we sample from a Gaussian mixture model (GMM) prior that is learnt on the latent vectors generated during training. We conduct extensive experiments for image generation QGANs on MNIST/Fashion-MNIST datasets and compute a range of metrics that measure the diversity and quality of generated samples. We show that VAE-QWGAN demonstrates significant improvement over existing QGAN approaches.

Petros Georgiou, Aaron Mark Thomas, Sharu Theresa Jose et al.

Quantum classifiers are vulnerable to adversarial attacks that manipulate their input classical or quantum data. A promising countermeasure is adversarial training, where quantum classifiers are trained by using an attack-aware, adversarial loss function. This work establishes novel bounds on the generalization error of adversarially trained quantum classifiers when tested in the presence of perturbation-constrained adversaries. The bounds quantify the excess generalization error incurred to ensure robustness to adversarial attacks as scaling with the training sample size $m$ as $1/\sqrt{m}$, while yielding insights into the impact of the quantum embedding. For quantum binary classifiers employing \textit{rotation embedding}, we find that, in the presence of adversarial attacks on classical inputs $\mathbf{x}$, the increase in sample complexity due to adversarial training over conventional training vanishes in the limit of high dimensional inputs $\mathbf{x}$. In contrast, when the adversary can directly attack the quantum state $ρ(\mathbf{x})$ encoding the input $\mathbf{x}$, the excess generalization error depends on the choice of embedding only through its Hilbert space dimension. The results are also extended to multi-class classifiers. We validate our theoretical findings with numerical experiments.

Aaron Mark Thomas, Yu-Cheng Chen, Hubert Okadome Valencia et al.

Navigating the vast chemical space of molecular structures to design novel drug molecules with desired target properties remains a central challenge in drug discovery. Recent advances in generative models offer promising solutions. This work presents a novel quantum circuit Born machine (QCBM)-enabled Generative Adversarial Network (GAN), called QCA-MolGAN, for generating drug-like molecules. The QCBM serves as a learnable prior distribution, which is associatively trained to define a latent space aligning with high-level features captured by the GANs discriminator. Additionally, we integrate a novel multi-agent reinforcement learning network to guide molecular generation with desired targeted properties, optimising key metrics such as quantitative estimate of drug-likeness (QED), octanol-water partition coefficient (LogP) and synthetic accessibility (SA) scores in conjunction with one another. Experimental results demonstrate that our approach enhances the property alignment of generated molecules with the multi-agent reinforcement learning agents effectively balancing chemical properties.