Abstract
The U.S. Department of Energy’s (DOE’s) neutron research facilities at Oak Ridge National Laboratory (ORNL), including the High Flux Isotope Reactor (HFIR) and the Spallation Neutron Source (SNS), are a state-of-the-art neutron scattering facility that allows researchers to study the structure and dynamics of materials at the atomic scale. At the SNS, neutrons are measured using the time-of-flight (TOF) technique as they move through a neutron beamline to interact with a sample. Large volumes of neutron scattering data are collected and recorded in neutron event mode. Optimal productivity of the TOF instrument is limited due to the lack of real-time data analysis tools. The large amount of data generated by the experiments can be challenging to process and analyze in real time, particularly for experiments that require rapid feedback and adjustment of experimental parameters. The regular computer/workstation cannot keep up with the experiment speed to provide real-time feedback to adjust experimental parameters, so connecting the supercomputers available to the neutron facility is necessary to achieve real-time data analysis and experiment steering. To address this challenge, we exploit the Frontier supercomputer at Oak Ridge Leadership Computing Facility (OLCF) to train a scalable temporal fusion transformer model for real-time decision making of TOF neutron scattering experimentation. In this paper, we present the results using Frontier to provide the processing power needed to rapidly process and analyze large volumes of single-crystal diffraction data collected at TOPAZ, a neutron time-of-flight Laue single-crystal diffractometer at the SNS.
| Original language | English |
|---|---|
| Pages (from-to) | 95-107 |
| Number of pages | 13 |
| Journal | Journal of Machine Learning for Modeling and Computing |
| Volume | 4 |
| Issue number | 1 |
| DOIs | |
| State | Published - 2023 |
Funding
This work was supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program (FWP: ERKJ387), and accomplished at Oak Ridge National Laboratory (ORNL). The neutron scattering data were generated at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The computational results were generated at the Oak Ridge Leadership Computing Facility. ORNL is operated by UT-Battelle, LLC, for the U.S. Department of Energy under Contract DE-AC05-00OR22725. This manuscript is authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.
Keywords
- high-performance computing
- single-crystal neutron diffraction
- temporal fusion transformer
- time-of-flight neutron scattering