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Synthetic organic chemistry driven by artificial intelligence
Nature Reviews Chemistry ( IF 36.3 ) Pub Date : 2019-08-21 , DOI: 10.1038/s41570-019-0124-0
A. Filipa de Almeida , Rui Moreira , Tiago Rodrigues

Synthetic organic chemistry underpins several areas of chemistry, including drug discovery, chemical biology, materials science and engineering. However, the execution of complex chemical syntheses in itself requires expert knowledge, usually acquired over many years of study and hands-on laboratory practice. The development of technologies with potential to streamline and automate chemical synthesis is a half-century-old endeavour yet to be fulfilled. Renewed interest in artificial intelligence (AI), driven by improved computing power, data availability and algorithms, is overturning the limited success previously obtained. In this Review, we discuss the recent impact of AI on different tasks of synthetic chemistry and dissect selected examples from the literature. By examining the underlying concepts, we aim to demystify AI for bench chemists in order that they may embrace it as a tool rather than fear it as a competitor, spur future research by pinpointing the gaps in knowledge and delineate how chemical AI will run in the era of digital chemistry.



中文翻译:

人工智能驱动的合成有机化学

合成有机化学是化学领域的基础,包括药物发现,化学生物学,材料科学和工程学。但是,执行复杂的化学合成本身需要专家知识,通常需要经过多年的研究和动手实验室实践才能获得。具有简化和自动化化学合成潜力的技术的开发是半个世纪以来尚未实现的努力。随着计算能力,数据可用性和算法的不断改进,人们对人工智能(AI)的兴趣再次兴起,从而推翻了先前获得的有限成功案例。在这篇综述中,我们讨论了AI对合成化学不同任务的近期影响,并从文献中剖析了一些实例。通过研究基本概念,

更新日期:2019-08-22
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