The explosion in the use of machine learning for automated chemical reaction optimization is gathering pace. However, the lack of a standard architecture that connects the concept of chemical transformations universally to software and hardware provides a barrier to using the results of these optimizations and could cause the loss of relevant data and prevent reactions from being reproducible or unexpected findings verifiable or explainable. In this Perspective, we describe how the development of the field of digital chemistry or chemputation, that is the universal code-enabled control of chemical reactions using a standard language and ontology, will remove these barriers allowing users to focus on the chemistry and plug in algorithms according to the problem space to be explored or unit function to be optimized. We describe a standard hardware (the chemical processing programming architecture—the ChemPU) to encompass all chemical synthesis, an approach which unifies all chemistry automation strategies, from solid-phase peptide synthesis, to HTE flow chemistry platforms, while at the same time establishing a publication standard so that researchers can exchange chemical code (χDL) to ensure reproducibility and interoperability. Not only can a vast range of different chemistries be plugged into the hardware, but the ever-expanding developments in software and algorithms can also be accommodated. These technologies, when combined will allow chemistry, or chemputation, to follow computation—that is the running of code across many different types of capable hardware to get the same result every time with a low error rate.

中文翻译：

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化学计算与化学信息学标准化

使用机器学习进行自动化化学反应优化的爆炸式增长正在加速。然而，缺乏将化学转化的概念普遍连接到软件和硬件的标准架构为使用这些优化的结果提供了障碍，并可能导致相关数据丢失并阻止反应可重复或意外发现可验证或可解释. 在这个视角中，我们描述了数字化学或化学计算领域的发展，即使用标准语言和本体对化学反应进行通用代码控制，将如何消除这些障碍，使用户能够专注于化学并插入算法根据要探索的问题空间或要优化的单元函数。我们描述了一个标准硬件（化学处理编程架构——ChemPU）来涵盖所有化学合成，一种统一所有化学自动化策略的方法，从固相肽合成到 HTE 流动化学平台，同时建立一个出版标准，以便研究人员可以交换化学代码 (χDL) 以确保可重复性和互操作性。不仅可以将大量不同的化学物质插入硬件，而且还可以适应软件和算法不断扩展的发展。这些技术结合起来将允许化学或化学计算跟随计算——即代码在许多不同类型的有能力的硬件上运行，每次都以低错误率获得相同的结果。