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

A. Pyrkov, Alex Aliper, Dmitry Bezrukov, Yen-Chu Lin, Daniil Polykovskiy, Petrina Kamya, F. Ren, Alex Zhavoronkov

Drug Discovery Today, 2023

83 citations

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.

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