Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation

Andrew Smith, Erhan Guven

Keywords: drug discovery, cheminformatics, quantum computing, machine learning, GAN

TL;DR: We present a methodology for optimizing the architecture of hybrid quantum-classical drug discovery models and a set of quantitatively-derived design principles for such systems.

Abstract: Hybrid quantum-classical machine learning offers a path to leverage noisy intermediate-scale quantum (NISQ) devices for drug discovery, but optimal model architectures remain unclear. We systematically optimize the quantum-classical bridge architecture of generative adversarial networks (GANs) for molecule discovery using multi-objective Bayesian optimization. Our optimized model (BO-QGAN) significantly improves performance, achieving a 2.27-fold higher Drug Candidate Score (DCS) than prior quantum-hybrid benchmarks and 2.21-fold higher than the classical baseline, while reducing parameter count by more than 60\%. Key findings favor layering multiple (3-4) shallow (4-8 qubit) quantum circuits sequentially, while classical architecture shows less sensitivity above a minimum capacity. This work provides the first empirically-grounded architectural guidelines for hybrid models, enabling more effective integration of current quantum computers into pharmaceutical research pipelines.

Submission Number: 53