用AI实时检测电化学测量异常,实现自动化实验平台
Autonomous Electrochemistry Platform with Real-Time Normality Testing of Voltammetry Measurements Using ML
- 构建多站点电化学平台,支持远程操控与数据传输
- 通过机器学习识别电极断开等异常,保证数据正常性
- 适合电催化研究者、自动化实验室开发者使用
电化学工作流程涉及多种仪器与计算系统,其软硬件异构性使得从合成到表征的全流程自动化难以实现。本文提出一个面向多站点生态系统的自主电化学计算平台,提供远程实验控制、实时测量传输及基于AI/ML的分析服务。通过开发定制网关与软件模块,将移动机器人与合成工作站集成至该生态系统,支持无线和有线网络下的远程操作。设计了一项基于恒电位仪生成电流-电压(I-V)伏安曲线的工作流,并构建机器学习框架以实时检测异常状态,如电极断开。研究了平滑、非平滑、结构化和统计类方法及其融合策略,验证了所提方法的有效性,并推导出其严格的泛化误差方程。
原文摘要 · Abstract (English)
Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems makes it challenging to orchestrate a complete workflow from production to characterization by automating its tasks. We propose an autonomous electrochemistry computing platform for a multi-site ecosystem that provides the services for remote experiment steering, real-time measurement transfer, and AI/ML-driven analytics. We describe the integration of a mobile robot and synthesis workstation into the ecosystem by developing custom hub-networks and software modules to support remote operations over the ecosystem's wireless and wired networks. We describe a workflow task for generating I-V voltammetry measurements using a potentiostat, and a machine learning framework to ensure their normality by detecting abnormal conditions such as disconnected electrodes. We study a number of machine learning methods for the underlying detection problem, including smooth, non-smooth, structural and statistical methods, and their fusers. We present experimental results to illustrate the effectiveness of this platform, and also validate the proposed ML method by deriving its rigorous generalization equations.
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