Chemobots: Digital-Chemical-Robotics to Convert Code to Molecules and Complex Systems

我们的目标是开发一种方法，使用在模块化化学机器人或化学机器人中运行的化学编程语言来制造和发现分子。要做到这一点，我们需要开发一个“通用化学合成机”架构，我们将其称为“化学计算机”。Chemputer代表了一种运行化学合成的新架构，并将通过开发便携式和模块化的化学方法来实现。要做到这一点，我们必须建立本体论关系和抽象，以允许开发驱动机器独立的通用合成的代码。这个本体将把我们将要开发的高级化学编程语言与低级机器代码连接起来，以运行模块化化学机器人。这些化学机器人将围绕批量“烧瓶”合成进行设计和制造，并且可以联网在一起，从而分步骤制造分子。通过建立框架和构建底层固件，软件和抽象，我们将通过开发能够化学的模块化机器人Chemobots来演示Chemputer。这些将围绕批量“烧瓶”合成而建立，并且可以联网在一起，允许分子在步骤中离散地制造。虽然合成化学是复杂和苛刻的，化学反应只需要五个操作：1)添加试剂；Ii)反应过程；3)检查;(四)分离;v)净化。我们将采用我们的Chemputer标准，包括五个批量操作模块，并招募我们的专家先驱合作者和工业利益相关者，来测试和验证我们的方法。重要的是，我们已经验证了化学数字化的概念，以及我们今年早些时候在《科学》和《自然》杂志上发表的最新出版物所强调的平台方法。此外，这项工作建立在我们之前的项目授予“数字合成”的技术能力方面，以建立平台和编写软件。然而，Chemputer架构的愿景代表了一个步骤的变化，从而产生了实用的化学机器人。我们将使用模块化化学机器人系统来探索可重复性，并从工作流程、安全和教学的角度改善化学家的环境。此外，随着系统稳定性和可用性的提高，单个验证和数字化反应的能力应该允许自主合成非常复杂的分子。我们将开始使用我们的初步平台作为“第0代”，以实现数字化学的抽象、架构和本体的开发。随着化学机器人的发展，我们将利用传感器和统计驱动的实验设计来探索新的反应，用目标分析驱动的搜索算法来靶向未知分子。

Our aim is to develop an approach to make and discover molecules using a chemical programming language that is run in a modular Chemical-Robot or Chemobot. To do this we need to develop a 'Universal Chemical Synthesis Machine' architecture which we will refer to here as 'the Chemputer'. The Chemputer represents a new architecture for running chemical synthesis, and will be realised by the development of a portable and modular approach to chemistry. To do this we must establish the ontological relationships and abstractions to allow the development of a code that will drive machine-independent universal synthesis. This ontology will connect a high-level chemical programming language we will develop to the low-level machine code to run the modular Chemobots. The Chemobots will be designed and built around batch 'flask' synthesis and can be networked together allowing the molecules to be made in steps. By establishing the framework and building the underlying firmware, software, and abstractions, we will demonstrate the Chemputer by developing modular robots capable of chemistry, Chemobots. These will be built around batch 'flask' synthesis and can be networked together allowing the molecules to be made discretely in steps. Although synthetic chemistry is complex and demanding, a chemical reaction only requires five operations: i) addition of reagents; ii) reaction process; iii) work-up; iv) separation; v) purification. We will take our Chemputer standard, comprising five modules for batch operations, and enlist our expert pioneer collaborators and industrial stake holders, to test and validate our approach. Importantly, we have already validated the concept of chemical digitization, and the platform approach highlighted by our recent publications in Science and Nature earlier this year. Also, this work builds on our previous programme grant 'digital-synthesis' in terms of our technical abilities to build platforms and write software. However, the vision of the Chemputer architecture represents a step change, resulting in practical Chemobots. We will use the systems of modular Chemobots to also explore reproducibility, and to improve the environment for the chemist from a workflow, safety, and pedagogical point of view. In addition, the ability to individually validate and digitize reactions one by one should allow for the ability to synthesize very complex molecules autonomously as the stability and usability of the systems improve. We will start using our preliminary platform as a 'generation 0' to enable the development of the abstraction, architecture, and ontologies for digital chemistry. As the Chemobots are developed we will explore new reactions using sensors and statistics driven design of experiments to target unknown molecules with target-assay driven search algorithms.