论文标题
化学科学中的自主发现第一部分：进度
Autonomous discovery in the chemical sciences part I: Progress
论文作者
论文摘要
这项分为两部分的综述研究了自动化如何促进化学科学发现的不同方面。在第一部分中，我们描述了物理物质发现（分子，材料，设备），过程和模型的分类，以及它们如何统一为搜索问题。然后，我们介绍了一组与评估自治程度有关的问题和考虑因素。最后，我们描述了许多因合成化学，药物发现，无机化学和材料科学领域的计算机援助和自动化而加速或自动化的发现的案例研究。这些说明了硬件自动化和机器学习的迅速发展如何继续改变实验和建模的性质。 第二部分反思了这些案例研究，并确定了该领域的一系列公开挑战。
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this first part, we describe a classification for discoveries of physical matter (molecules, materials, devices), processes, and models and how they are unified as search problems. We then introduce a set of questions and considerations relevant to assessing the extent of autonomy. Finally, we describe many case studies of discoveries accelerated by or resulting from computer assistance and automation from the domains of synthetic chemistry, drug discovery, inorganic chemistry, and materials science. These illustrate how rapid advancements in hardware automation and machine learning continue to transform the nature of experimentation and modelling. Part two reflects on these case studies and identifies a set of open challenges for the field.
