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量子计算在生成化学和药物发现中的近期应用。

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

机构信息

Insilico Medicine Hong Kong Ltd, Pak Shek Kok, New Territories, Hong Kong.

Insilico Medicine AI Ltd, Masdar City, Abu Dhabi, United Arab Emirates.

出版信息

Drug Discov Today. 2023 Aug;28(8):103675. doi: 10.1016/j.drudis.2023.103675. Epub 2023 Jun 16.

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.

摘要

近年来,机器学习和人工智能 (AI) 方法彻底改变了药物发现和生命科学领域。量子计算被誉为下一个最重要的技术飞跃;预计量子计算解决方案的主要早期实际应用之一将是在量子化学模拟中。在这里,我们回顾了量子计算的近期应用及其在生成化学方面的优势,并强调了可以通过噪声中等规模量子 (NISQ) 设备解决的挑战。我们还讨论了在现有的生成式 AI 平台上运行的生成系统与量子计算机的可能集成。

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