论文标题
化学科学中的自主发现第二部分：前景
Autonomous discovery in the chemical sciences part II: Outlook
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。在第二部分中，我们反思了示例性研究的选择。阐明自动化和计算在科学过程中的作用以及如何加速发现的作用变得越来越重要。人们可以说，即使是最佳的自动化系统，尽管作为实验室助理非常有用，但尚未``发现''。我们必须仔细考虑它们的状况，并且可以应用于化学发现的未来问题，以便有效地设计并与未来的自主平台进行互动。 本文的大多数定义了大量的开放研究方向，包括提高我们使用复杂数据，建立经验模型的能力，自动化物理和计算实验以进行验证，选择实验并评估我们是否正在朝着自动发现的最终目标取得进步。应对这些实用和方法论上的挑战将大大提高自主系统能够有意义的发现的程度。
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this second part, we reflect on a selection of exemplary studies. It is increasingly important to articulate what the role of automation and computation has been in the scientific process and how that has or has not accelerated discovery. One can argue that even the best automated systems have yet to ``discover'' despite being incredibly useful as laboratory assistants. We must carefully consider how they have been and can be applied to future problems of chemical discovery in order to effectively design and interact with future autonomous platforms. The majority of this article defines a large set of open research directions, including improving our ability to work with complex data, build empirical models, automate both physical and computational experiments for validation, select experiments, and evaluate whether we are making progress toward the ultimate goal of autonomous discovery. Addressing these practical and methodological challenges will greatly advance the extent to which autonomous systems can make meaningful discoveries.
