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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., Comment: 10 pages, 14 figures, accepted in the IEEE 20th International Conference on e-Science (e-Science), 2024

Since the advent of software-defined networking (SDN), Traffic Engineering (TE) has been highlighted as one of the key applications that can be achieved through software-controlled protocols (e.g. PCEP and MPLS). Being one of the most complex challenges in networking, TE problems involve difficult decisions such as allocating flows, either via splitting them among multiple paths or by using a reservation system, to minimize congestion. However, creating an optimized solution is cumbersome and difficult as traffic patterns vary and change with network scale, capacity, and demand. AI methods can help alleviate this by finding optimized TE solutions for the best network performance. SDN-based TE tools such as Teal, Hecate and more, use classification techniques or deep reinforcement learning to find optimal network TE solutions that are demonstrated in simulation. Routing control conducted via source routing tools, e.g., PolKA, can help dynamically divert network flows. In this paper, we propose a novel framework that leverages Hecate to practically demonstrate TE on a real network, collaborating with PolKA, a source routing tool. With real-time traffic statistics, Hecate uses this data to compute optimal paths that are then communicated to PolKA to allocate flows. Several contributions are made to show a practical implementation of how this framework is tested using an emulated ecosystem mimicking a real P4 testbed scenario. This work proves valuable for truly engineered self-driving networks helping translate theory to practice., Comment: 10 pages, 12 figures

Electrochemistry ecosystems are promising for accelerating the design and discovery of electrochemical systems for energy storage and conversion, by automating significant parts of workflows that combine synthesis and characterization experiments with computations. They require the integration of flow controllers, solvent containers, pumps, fraction collectors, and potentiostats, all connected to an electrochemical cell. These are specialized instruments with custom software that is not originally designed for network integration. We developed network and software solutions for electrochemical workflows that adapt system and instrument settings in real-time for multiple rounds of experiments. We demonstrate this automated workflow by remotely operating the instruments and collecting their measurements to generate a voltammogram (I-V profile) of an electrolyte solution in an electrochemical cell. These measurements are made available at the remote computing system and used for subsequent analysis. In this paper, we focus on a novel, analytically validated machine learning (ML) method for an electrochemistry ecosystem to ensure that I-V measurements are consistent with the normal experimental conditions, and to detect abnormal conditions, such as disconnected electrodes or low cell content volume., Comment: published at eScience 2023

We propose a framework to develop cyber solutions to support the remote steering of science instruments and measurements collection over instrument-computing ecosystems. It is based on provisioning separate data and control connections at the network level, and developing software modules consisting of Python wrappers for instrument commands and Pyro server-client codes that make them available across the ecosystem network. We demonstrate automated measurement transfers and remote steering operations in a microscopy use case for materials research over an ecosystem of Nion microscopes and computing platforms connected over site networks. The proposed framework is currently under further refinement and being adopted to science workflows with automated remote experiments steering for autonomous chemistry laboratories and smart energy grid simulations., Comment: Paper accepted for presentation at IEEE SMARTCOMP 2023

Advanced electron microscopy workflows require an ecosystem of microscope instruments and computing systems possibly located at different sites to conduct remotely steered and automated experiments. Current workflow executions involve manual operations for steering and measurement tasks, which are typically performed from control workstations co-located with microscopes; consequently, their operational tempo and effectiveness are limited. We propose an approach based on separate data and control channels for such an ecosystem of Scanning Transmission Electron Microscopes (STEM) and computing systems, for which no general solutions presently exist, unlike the neutron and light source instruments. We demonstrate automated measurement transfers and remote steering of Nion STEM physical instruments over site networks. We propose a Virtual Infrastructure Twin (VIT) of this ecosystem, which is used to develop and test our steering software modules without requiring access to the physical instrument infrastructure. Additionally, we develop a VIT for a multiple laboratory scenario, which illustrates the applicability of this approach to ecosystems connected over wide-area networks, for the development and testing of software modules and their later field deployment., Comment: 11 pages, 16 figures, accepted at IEEE eScience 2022 conference

The advent of modern, high-speed electron detectors has made the collection of multidimensional hyperspectral transmission electron microscopy datasets, such as 4D-STEM, a routine. However, many microscopists find such experiments daunting since such datasets' analysis, collection, long-term storage, and networking remain challenging. Some common issues are the large and unwieldy size of the said datasets, often running into several gigabytes, non-standardized data analysis routines, and a lack of clarity about the computing and network resources needed to utilize the electron microscope fully. However, the existing computing and networking bottlenecks introduce significant penalties in each step of these experiments, and thus, real-time analysis-driven automated experimentation for multidimensional TEM is exceptionally challenging. One solution is integrating microscopy with edge computing, where moderately powerful computational hardware performs the preliminary analysis before handing off the heavier computation to HPC systems. In this perspective, we trace the roots of computation in modern electron microscopy, demonstrate deep learning experiments running on an edge system, and discuss the networking requirements for tying together microscopes, edge computers, and HPC systems., Comment: Perspective on automated microscopy. 3 figures

Recent developments in softwarization of networked infrastructures combined with containerization of computing workflows promise unprecedented compute anywhere and everywhere capabilities for federations of edge and remote computing systems and science instruments. The development and testing of software stacks that implement these capabilities over physical production federations, however, is not very practical nor cost-effective. In response, we develop a digital twin of the physical infrastructure, called the Virtual Federated Science Instrument Environment (VFSIE). This framework emulates the federation using containers and hosts connected over an emulated network, and supports the development and testing of federation stacks and workflows. We illustrate its use in a case study involving Jupiter Notebook computations and instrument control., Comment: Earlier Version of VFSIE framework for emulating science workflows at a single site

Software Defined Networking (SDN) is an emerging technology of efficiently controlling and managing computer networks, such as in data centres, Wide Area Networks (WANs), as well as in ubiquitous communication. In this paper, we explore the idea of embedding the SDN components, represented by SDN controller and virtual switch, in end-hosts to improve network performance. In particular, we consider load balancing across multiple network interfaces on end-hosts with different link capacity scenarios. We have explored and implemented different SDN-based load balancing approaches based on OpenFlow software switches, and have demonstrated the feasibility and the potential of this approach. The proposed system has been evaluated with multipath transmission control protocol (MPTCP). Our results demonstrated the potential of applying the SDN concepts on multi-homed devices resulting in an increase in achieved throughput of 55\% compared to the legacy single network approach and 10\% compared to the MPTCP., Comment: 13 pages, 26 Figures