Quantum computing for near-term applications in generative chemistry and drug discovery

Abstract

In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main early practical applications for quantum computing solutions is predicted to be in quantum chemistry simulations. Here, we review the near-term applications of quantum computing and their advantages for generative chemistry and highlight the challenges that can be addressed with noisy intermediate-scale quantum (NISQ) devices. We also discuss the possible integration of generative systems running on quantum computers into established generative AI platforms.

Keywords: Quantum computing; artificial intelligence for drug discovery; de novo generation of small molecules; generative chemistry; noisy intermediate-scale quantum (NISQ) devices; quantum chemistry; quantum machine learning.