论文标题
Solis:使用深神经网络进行自主溶解度筛选
SOLIS: Autonomous Solubility Screening using Deep Neural Networks
论文作者
论文摘要
加速材料发现具有巨大的社会和工业影响,尤其是对药品和清洁能源生产的影响。许多实验仪器具有一定程度的自动化,促进连续运行和更高的吞吐量。但是,通常仍手动执行样品制备。这可能会导致研究人员花费大量时间在重复任务上,这引入了错误并可以禁止生产统计相关的数据。在许多化学领域,无论是用于纯化还是多晶型筛选实验,结晶实验都是常见的。初始步骤通常涉及分子的溶解度屏幕。也就是说,了解分子化合物是否已溶于特定溶剂。通常这可能是耗时的,而且工作量很大。此外,通常不需要对分子的精确溶解度极限的准确了解,并且仅测量每个溶剂中的溶解度阈值就足够了。为了解决这个问题,我们提出了一个新颖的深层模型,该模型的灵感来自于人类化学家如何在视觉上评估样品以确定固体是否完全溶解在溶液中。在本文中,我们设计,开发和评估了第一个完全自主的溶解性筛选框架,该框架利用最新方法进行图像分割和卷积神经网络进行图像分类。要意识到,我们首先创建一个包含不同分子和溶剂的数据集,该数据集是在现实世界化学实验室中收集的。然后,我们评估了通过安装在七个自由度机器人机器机上的摄像机记录的数据上的方法,并表明我们的模型可以在各种设置中实现99.13%的测试准确性。
Accelerating material discovery has tremendous societal and industrial impact, particularly for pharmaceuticals and clean energy production. Many experimental instruments have some degree of automation, facilitating continuous running and higher throughput. However, it is common that sample preparation is still carried out manually. This can result in researchers spending a significant amount of their time on repetitive tasks, which introduces errors and can prohibit production of statistically relevant data. Crystallisation experiments are common in many chemical fields, both for purification and in polymorph screening experiments. The initial step often involves a solubility screen of the molecule; that is, understanding whether molecular compounds have dissolved in a particular solvent. This usually can be time consuming and work intensive. Moreover, accurate knowledge of the precise solubility limit of the molecule is often not required, and simply measuring a threshold of solubility in each solvent would be sufficient. To address this, we propose a novel cascaded deep model that is inspired by how a human chemist would visually assess a sample to determine whether the solid has completely dissolved in the solution. In this paper, we design, develop, and evaluate the first fully autonomous solubility screening framework, which leverages state-of-the-art methods for image segmentation and convolutional neural networks for image classification. To realise that, we first create a dataset comprising different molecules and solvents, which is collected in a real-world chemistry laboratory. We then evaluated our method on the data recorded through an eye-in-hand camera mounted on a seven degree-of-freedom robotic manipulator, and show that our model can achieve 99.13% test accuracy across various setups.