Designing Algorithms To Aid Discovery by Chemical Robots,ACS Central Science

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Designing Algorithms To Aid Discovery by Chemical Robots
ACS Central Science ( IF 12.7 ) Pub Date : 2018-07-03 00:00:00 , DOI: 10.1021/acscentsci.8b00176
Alon B. Henson ₁ , Piotr S. Gromski ₁ , Leroy Cronin ₁

Affiliation

Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery.

中文翻译：

设计化学机器人辅助发现的算法

近年来，由于传感器系统和算法之间的耦合度提高，自动化机器人系统变得非常高效，而由于过去几十年来计算能力的提高，后者变得越来越重要。然而，用于发现任务的智能自动化化学平台需要能够应对未知数，这是一个非常困难的问题。在本《展望》中，我们描述了算法设计和应用的最新进展，以及可利用的化学数据量的增加，以及自动化和控制系统如何使生产力更高的化学研究以及能够针对发现的化学机器人的发展成为可能。通过带有自动化和控制功能的工作流和数据处理示例，可以看出这一点，并通过使用最近在化学方面的研究说明的常用算法和尖端算法。最后，提出了几种与化学机器人和化学智能有关的知识发现算法。

更新日期：2018-07-03

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