Latent Style-Based Quantum Wasserstein GAN for Drug Design

Abstract The development of new drugs is a tedious, time-consuming, and expensive process for which the average costs are estimated to be up to around $2.5 billion. The first step in this long process is the design of the new drug, for which de novo drug design, assisted by artificial intelligence, has blossomed in recent years and has revolutionized the field. In particular, generative artificial intelligence has delivered promising results in drug discovery and development, reducing costs and time to solution. However, classical generative models, such as generative adversarial networks (GANs), can be difficult to train and are prone to mode collapse. Quantum computing may be an avenue to overcome some of these issues, providing compact models with far fewer trainable parameters and thereby enhancing the generalizability of GANs. We propose a new latent style-based quantum Wasserstein GAN (QGAN) for drug design, combining a variational autoencoder that maps molecular structures into a latent space with a hybrid quantum GAN. Our pipeline is benchmarked against the classical models of the industry-relevant MOSES suite. Style-based noise reuploading at every rotational gate and a Wasserstein gradient penalty are used to improve trainability and to mitigate mode collapse. Training and large-scale sampling with circuits of up to 15 qubits are performed on noiseless quantum simulators to validate our architecture. We present an inference-only demonstration on a 156-qubit IBM Heron quantum computer using a five-qubit setup, sampling 2,500 new molecules, to investigate the effect of quantum noise. Our default QGAN, using 110 trainable generator parameters, reaches statistically comparable overall performance and statistically significant gains on selected drug-relevant metrics relative to both the MOSES classical latent GAN baseline, which contains about 700,000 trainable parameters for the generator, and a classical latent GAN with matched generator capacity.