Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Suhas Somnath; Rama K. Vasudevan; Stephen Jesse; Sergei Kalinin; Nageswara Rao; Christopher Brumgard; Feiyi Wang; Olga Kuchar; Arjun Shankar; Ben Mintz; Elke Arenholz; J. Robert Michael; Sarp Oral

doi:10.1007/978-3-030-96498-6_4

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Suhas Somnath, Rama K. Vasudevan, Stephen Jesse, Sergei Kalinin, Nageswara Rao, Christopher Brumgard, Feiyi Wang, Olga Kuchar, Arjun Shankar, Ben Mintz, Elke Arenholz, J. Robert Michael, Sarp Oral

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

Abstract

Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.

Original language	English
Title of host publication	Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers
Editors	[given-name]Jeffrey Nichols, [given-name]Arthur ‘Barney’ Maccabe, James Nutaro, Swaroop Pophale, Pravallika Devineni, Theresa Ahearn, Becky Verastegui
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	58-75
Number of pages	18
ISBN (Print)	9783030964979
DOIs	https://doi.org/10.1007/978-3-030-96498-6_4
State	Published - 2022
Event	21st Smoky Mountains Computational Sciences and Engineering Conference, SMC 2021 - Virtual, Online Duration: Oct 18 2021 → Oct 20 2021

Publication series

Name	Communications in Computer and Information Science
Volume	1512 CCIS
ISSN (Print)	1865-0929
ISSN (Electronic)	1865-0937

Conference

Conference	21st Smoky Mountains Computational Sciences and Engineering Conference, SMC 2021
City	Virtual, Online
Period	10/18/21 → 10/20/21

Funding

Acknowledgments. This research used resources of the Oak Ridge Leadership Computing Facility (OLCF) and Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory (ORNL), and also supported by Robust Analytic Models for Science at Extreme Scales (RAMSES) project, all supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. It is also supported by Laboratory Directed Research and Development (LDRD) project at ORNL. A portion of this work was conducted at and supported (RKV, SJ, SVK) by the Center for Nanophase Materials Sciences, ORNL, a US DOE Office of Science User Facility.

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10.1007/978-3-030-96498-6_4

Cite this

Somnath, S., Vasudevan, R. K., Jesse, S., Kalinin, S., Rao, N., Brumgard, C., Wang, F., Kuchar, O., Shankar, A., Mintz, B., Arenholz, E., Michael, J. R., & Oral, S. (2022). Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery. In J. Nichols, A. B. Maccabe, J. Nutaro, S. Pophale, P. Devineni, T. Ahearn, & B. Verastegui (Eds.), Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers (pp. 58-75). (Communications in Computer and Information Science; Vol. 1512 CCIS). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-3-030-96498-6_4

Somnath, Suhas ; Vasudevan, Rama K. ; Jesse, Stephen et al. / Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery. Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers. editor / [given-name]Jeffrey Nichols ; [given-name]Arthur ‘Barney’ Maccabe ; James Nutaro ; Swaroop Pophale ; Pravallika Devineni ; Theresa Ahearn ; Becky Verastegui. Springer Science and Business Media Deutschland GmbH, 2022. pp. 58-75 (Communications in Computer and Information Science).

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abstract = "Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.",

author = "Suhas Somnath and Vasudevan, {Rama K.} and Stephen Jesse and Sergei Kalinin and Nageswara Rao and Christopher Brumgard and Feiyi Wang and Olga Kuchar and Arjun Shankar and Ben Mintz and Elke Arenholz and Michael, {J. Robert} and Sarp Oral",

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year = "2022",

doi = "10.1007/978-3-030-96498-6_4",

language = "English",

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booktitle = "Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers",

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Somnath, S, Vasudevan, RK , Jesse, S, Kalinin, S, Rao, N, Brumgard, C , Wang, F, Kuchar, O, Shankar, A, Mintz, B, Arenholz, E, Michael, JR & Oral, S 2022, Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery. in J Nichols, AB Maccabe, J Nutaro, S Pophale, P Devineni, T Ahearn & B Verastegui (eds), Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers. Communications in Computer and Information Science, vol. 1512 CCIS, Springer Science and Business Media Deutschland GmbH, pp. 58-75, 21st Smoky Mountains Computational Sciences and Engineering Conference, SMC 2021, Virtual, Online, 10/18/21. https://doi.org/10.1007/978-3-030-96498-6_4

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery. / Somnath, Suhas; Vasudevan, Rama K.; Jesse, Stephen et al.
Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers. ed. / [given-name]Jeffrey Nichols; [given-name]Arthur ‘Barney’ Maccabe; James Nutaro; Swaroop Pophale; Pravallika Devineni; Theresa Ahearn; Becky Verastegui. Springer Science and Business Media Deutschland GmbH, 2022. p. 58-75 (Communications in Computer and Information Science; Vol. 1512 CCIS).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Rao, Nageswara

AU - Brumgard, Christopher

AU - Wang, Feiyi

AU - Kuchar, Olga

AU - Shankar, Arjun

AU - Mintz, Ben

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Somnath S, Vasudevan RK , Jesse S, Kalinin S, Rao N, Brumgard C et al. Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery. In Nichols J, Maccabe AB, Nutaro J, Pophale S, Devineni P, Ahearn T, Verastegui B, editors, Driving Scientific and Engineering Discoveries Through the Integration of Experiment, Big Data, and Modeling and Simulation - 21st Smoky Mountains Computational Sciences and Engineering, SMC 2021, Revised Selected Papers. Springer Science and Business Media Deutschland GmbH. 2022. p. 58-75. (Communications in Computer and Information Science). doi: 10.1007/978-3-030-96498-6_4

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

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