Genetic Algorithm Driven Molecular Structure Determination and Visualization for Real-Time Decision Support

In support of the primary mission of user facilities operated by BES under the Department of Energy for producing data for users in support of open science and basic research, a system enabling live data streaming, processing, visualization, and storage of data is proposed for real-time analysis and control decision support built upon Orbiter. Bottlenecks for instrument scientists currently lie in computational and data workflow complexities, and a lack of tools that allow real-time refinement to occur while samples are still in the instrument. Using the Genetic Algorithm Driven Decision Support System (GADDSS) the instrument user can steer the analysis as well as the instrument in support of the fastest time to solution. GADDSS aims to utilize parallel HPC resources to aide in the molecular structure determination, refinement, and visualization for the TOPAZ and SNAP instruments at the Spallation Neutron Source by providing a conduit for real-time on-the-fly analysis and experiment decision support. General statement of how this problem is being addressed The Orbiter platform will provide federated user authentication and facilitate live data streaming, processing, visualization and storage enabling real-time experiment decision support. Orbiter is comprised of modular, scalable, and secure services that provide a solid foundation for building sophisticated capabilities and user interfaces that can be used to facilitate live data processing and visualization for a samples molecular structure of while it is still in the beam, allowing for enhanced experiment control and beam time optimization. We propose that this platform can be extended to support other instruments and DOE BES facilities to provide real-time decision support for facility users.Commercial Applications and Other Benefits: The successful development of the proposed Department of Energy Genetic Algorithm Driven Decision Support System (GADDSS) will directly benefit US X-ray and neutron facilities. The early adopters, the TOPAZ and SNAP instruments at the Spallation Neutron Source, will have the potential to more efficiently utilize beam experiment time. This will lead to more broad based application on other instruments and at other DOE BES facilities