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Algorithms and Statistical Models for Scientific Discovery in the Petabyte Era

The field of astronomy has arrived at a turning point in terms of size and complexity of both datasets and scientific collaboration. Commensurately, algorithms and statistical models have begun to adapt --- e.g., via the onset of artificial intelligence --- which itself presents new challenges and opportunities for growth. This white paper aims to offer guidance and ideas for how we can evolve our technical and collaborative frameworks to promote efficient algorithmic development and take advantage of opportunities for scientific discovery in the petabyte era. We discuss challenges for discovery in large and complex data sets; challenges and requirements for the next stage of development of statistical methodologies and algorithmic tool sets; how we might change our paradigms of collaboration and education; and the ethical implications of scientists' contributions to widely applicable algorithms and computational modeling. We start with six distinct recommendations that are supported by the commentary following them. This white paper is related to a larger corpus of effort that has taken place within and around the Petabytes to Science Workshops (https://petabytestoscience.github.io/).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Imaging of Calibrated Defects in Additively Manufactured Materials: Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components

Additive manufacturing (AM, or 3D printing) for commercial nuclear energy applications is an emerging method for cost-efficient manufacturing aimed at replacing aging nuclear reactor parts and reducing costs for new construction. Known material flaws in AM include low-density regions consisting of non-sintered powder, which have to be detected to ensure the safety of long-term performance nuclear reactor components. Currently, limited options are available for nondestructive evaluation (NDE), either during or post manufacturing. As a solution to NDE of AM, we are developing pulsed thermal imaging which is non-contact, one-sided, and scalable to arbitrary size and shape of the AM parts. Pulsed thermography (PT) system utilizes a high intensity flash lamp to rapidly heat surface of sample, and a high sensitivity fast-frame megapixel infrared (IR) camera to capture data of surface temperature variations. The acquired data cube consists of a stack of surface temperature images taken at different times. Information about material internal defects is extracted by analyzing the data cube. This report provides results of preliminary performance evaluation of pulsed thermal imaging capability in detection of imprinted flaws in AM metallic structures. The flaws were introduced into AM parts as imprinted hemispherical low density regions, consisting of trapped un-sintered metallic powder. Specimens for developed for this study consisted of AM stainless steel 316 and Inconel 718 plates. The diameters of imprinted defects varied from 1mm to 8mm, and their depths below the plate flat surface varied between 1mm and 6mm. Pulsed thermal tomography (PTT) processes the measured data cube to obtain 3D reconstructions of material effusivity using a unique inversion algorithm developed at Argonne. PTT has been previously used in imaging of similar size flat bottom hole (FBH) simulated defects in stainless steel 316 and Inconel 718 specimens. In the study involving AM specimens, PTT imaging results have shown that 1mm-diameter defects located 1mm and 2mm below the surface of specimens were detectable. Larger size defects were detectable at greater depth. We also explored an alternative approach to detection of material flaws in PT data cube, which is using neural learning-based approach to blind source separation. Detection of small material defects requires finding features in the data cube which have signal contrast levels approaching sensitivity limit of IR camera. In this study, an optimized Neural Learning based Blind Source Separation (NLBSS) algorithm, including Principal Component Analysis (PCA), and Independent Component Analysis (ICA) is demonstrated to automatically extract principal temporal and spatial features of thermography frames to enhance flaw detection. By using the NLBSS algorithm, material internal defects can be automatically detected. Furthermore, this processing approach compensates for experimental thermal imaging artifacts, such as noise and uneven heating. By merging artificial intelligence with phtotothermics, the NDE system detects internal calibrated defects of various sizes and depths in AM nuclear-grade metallic alloys.

36 MATERIALS SCIENCE↗

Machine-Learning Enabled Evaluation of Probability of Piping Degradation In Secondary Systems of Nuclear Power Plants

The transition to condition-based, risk-informed automated maintenance will contribute to a significant reduction of operations and maintenance costs that account for the majority of nuclear power generation costs. Furthermore, of the operations and maintenance costs in U.S. plants, approximately 80% are labor costs. To address the issue of rising operating costs and economic viability, technologies used to perform online monitoring of piping and other secondary system structural components in commercial nuclear power plants (NPPs) are under evaluation. These online monitoring systems have the potential to identify when a more detailed inspection is needed using real time measurements, rather than at a pre-determined inspection interval thus reducing the maintenance cost. This paper describes distributed high-temperature stable fiber sensors fabricated in optical fibers through a roll-to-roll laser direct writing process using femtosecond lasers. Using phase-sensitive optical time domain reflectometry, distributed acoustic and vibration sensors can be developed and deployed to critical components and systems in NPPs to perform active measurements with spatial resolution down to 0.5-meter throughout the piping systems. Complex acoustic and vibration signatures harnessed by distributed sensors are registered and analyzed by artificial intelligence algorithms for degradation detection and flaw identification. Piping elbows with machined-in flaws were instrumented with fiber sensors. High-spatial-resolution data were used to develop and validate machine learning algorithms, including both linear and nonlinear regression, and classification. Additionally, classification and sensor analysis were also performed for data analysis. The paper concludes with recommendations and future work on applications of machine learning enabled high-resolution fiber sensors for piping degradation monitoring in current or future NPPs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Livermore Computing Integrates Advanced Cognitive Simulation Resource

With the integration of the first production Cerebras CS-1 system into Lassen, Livermore Computing (LC) is preparing the way for advanced cognitive simulation (CogSim) capabilities integrated into leadership HPC systems to support Artificial Intelligence (AI) driven computational needs of the Stockpile Stewardship Program.

97 MATHEMATICS AND COMPUTING↗

Redox transistors based on TiO 2 for analogue neuromorphic computing

The ability to train deep neural networks on large data sets have made significant impacts onto artificial intelligence, but consume significant amounts of energy due to the need to move information from memory to logic units. In-memory "neuromorphic" computing presents an alternative framework that processes information directly on memory elements. In-memory computing has been limited by the poor performance of the analogue information storage element, often phase-change memory or memristors. To solve this problem, we developed two types of "redox transistors" using TiO 2 (anatase) which stores analogue information states through the electrochemical concentration of dopants in the crystal. The first type of redox transistor uses lithium as the electrochemical dopant ion, and its key advantage is low operating voltage. The second uses oxygen vacancies as the dopant, which is CMOS compatible and can retain state even when scaled to nanosized dimensions. Both devices offer significant advantages in terms of predictable analogue switching over conventional filamentary-based devices, and provide a significant advance in developing materials and devices for neuromorphic computing.

36 MATERIALS SCIENCE↗

Deep Ensemble Confidence Levels for Multi-hot Categorization

NOICE (Neural Optical Image Categorizer for the Elog) is a small collaboration tasked with categorizing the images in the Fermilab Accelerator Division electronic logbook by using Artificial Intelligence. To do so, we manually categorized a subset of the images in the E-log into nine independent labels. Each image was then multi-hot-encoded into a nine-dimensional binary vector because each image could have more then one label.

43 PARTICLE ACCELERATORS↗

Development of Prognostic Models Using Plant Asset Data

The recent growth of machine learning and artificial intelligence technologies provides opportunities for leveraging data-driven algorithms to address the problems of diagnostics and prognostics in the nuclear power industry. The use of machine learning and other statistical methods as prognostic models is of particular interest in the nuclear industry to accurately predict future equipment or plant state given a set of measurements. Such predictive capability will enable predictive assessment of component condition and remaining life and allow for condition-based predictive maintenance. The resulting optimization of maintenance scheduling and reduction in unnecessary maintenance activities will lower overall maintenance costs and improve the economics of nuclear power. This report discusses the various aspects of data processing and model development that are likely to influence the performance of prognostic models. Data from a boiling-water reactor was used to evaluate several prognostic models to identify key considerations for developing such models to predict data-driven plant state and equipment degradation condition. Preliminary results indicate the need for data sets that are relevant to the problem at hand and contain signatures that may be correlated to the prediction problem. Assuming such data exist, development of prognostic models using data-driven methods requires an understanding of the various sources of influence on the prediction accuracy (such as the model architecture, data preprocessing approaches, and potentially external factors influencing the equipment or plant system under assessment). Ongoing research is evaluating these factors in greater detail and examining techniques for calculating prediction uncertainty bounds.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Research Needs for Trusted Analytics in National Security Settings

As artificial intelligence, machine learning, and statistical modeling methods become commonplace in national security applications, the drive to create trusted analytics becomes increasingly important. The goal of this report is to identify areas of research that can provide the foundational understanding and technical prerequisites for the development and deployment of trusted analytics in national security settings. Our review of the literature covered several disjoint research communities, including computer science, statistics, human factors, and several branches of psychology and cognitive science, which tend not to interact with one another or cite each other's literatures. As a result, there exists no agreed-upon theoretical framework for understanding how various factors influence trust and no well-established empirical paradigm for studying these effects. This report therefore takes three steps. First, we define several key terms in an effort to provide a unifying language for trusted analytics and to manage the scope of the problem. Second, we outline an empirical perspective that identifies key independent, moderating, and dependent variables in assessing trusted analytics. Though not a substitute for a theoretical framework, the empirical perspective does support research and development of trusted analytics in the national security domain. Finally, we discuss several research gaps relevant to developing trusted analytics for the national security mission space.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Neuromorphic scaling advantages for energy-efficient random walk computations

Computing stands to be radically improved by neuromorphic computing (NMC) approaches inspired by the brain's incredible efficiency and capabilities. Most NMC research, which aims to replicate the brain's computational structure and architecture in man-made hardware, has focused on artificial intelligence; however, less explored is whether this brain-inspired hardware can provide value beyond cognitive tasks. We demonstrate that high-degree parallelism and configurability of spiking neuromorphic architectures makes them well-suited to implement random walks via discrete time Markov chains. Such random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Additionally, we show how the mathematical basis for a probabilistic solution involving a class of stochastic differential equations can leverage those simulations to provide solutions for a range of broadly applicable computational tasks. Despite being in an early development stage, we find that NMC platforms, at a sufficient scale, can drastically reduce the energy demands of high-performance computing platforms.

59 BASIC BIOLOGICAL SCIENCES↗

Mosaics , The Best of Both Worlds: Analog devices with Digital Spiking Communication to build a Hybrid Neural Network Accelerator

Neuromorphic architectures have seen a resurgence of interest in the past decade owing to 100x-1000x efficiency gain over conventional Von Neumann architectures. Digital neuromorphic chips like Intel's Loihi have shown efficiency gains compared to GPUs and CPUs and can be scaled to build larger systems. Analog neuromorphic architectures promise even further savings in energy efficiency, area, and latency than their digital counterparts. Neuromorphic analog and digital technologies provide both low-power and configurable acceleration of challenging artificial intelligence (AI) algorithms. We present a hybrid analog-digital neuromorphic architecture that can amplify the advantages of both high-density analog memory and spike-based digital communication while mitigating each of the other approaches' limitations.

97 MATHEMATICS AND COMPUTING↗

Cooperative Research and Development Agreement With Georgetown University Report: National Institutes of Health, National Center for Advancing Translational Sciences Clinical and Translational Science Award

Oak Ridge National Laboratory (ORNL) is participating with Georgetown University (GU) as a subrecipient in response to the National Institutes of Health (NIH), National Center for Advancing Translational Sciences (NCATS) Clinical and Translational Science Award (CTSA) (U54 Clinical Trial Optional) funding opportunity announcement. This Cooperative Research and Development Agreement is put in to place to facilitate the development and implementation of clinical interventions that demonstrably improve human health is currently a complex, recursive, and inefficient process that leads to delays of years or decades before discoveries in biomedical research result in health benefits for patients and communities. NCATS conducts and supports research in the science of translation, to discover the mechanistic and operational principles of the intervention development and dissemination process, thereby providing the scientific foundation for improvements in translational efficiency that will accelerate the realization of interventions that improve human health. Under NCATS’ leadership, the CTSA Program supports a national network of medical research institutions called hubs. GU is the lead institution in one of the NIH hubs that was created as a result of a previous NIH CTSA. The missions of the GU have historically included the advancement of health through research in the clinical and biomedical sciences, the education of future leaders in medical and nursing practice and academia, and the provision of compassionate and scientifically competent patient care and service to the Washington, DC community and the nation. GU is the lead institution for the Georgetown-Howard Universities Center for Clinical and Translational Science (GHUCCTS), a multi-institutional partnership of medical research institutions forged from a desire to promote clinical research and translational science. Through multiple collaborations among these institutions, GHUCCTS is transforming clinical research and translational science in order to bring new scientific advances to health care. Oak Ridge National Laboratory is the Department of Energy's (DOE) largest science and energy laboratory. Managed since April 2000 by a partnership of the University of Tennessee and Battelle, ORNL was established in 1943 as a part of the secret Manhattan Project to pioneer a method for producing and separating plutonium. During the 1950s and 1960s, ORNL became an international center for the study of nuclear energy and related research in the physical and life sciences. With the creation of DOE in the 1970s, ORNL's mission broadened to include a variety of energy technologies and strategies. Today the laboratory supports the nation with a peacetime science and technology mission that is just as important as, but very different from, its role during the Manhattan Project. ORNL is home to the world's premier center for high performance supercomputing to enable scientific discovery. ORNL has extensive expertise in various areas of computer science that are uniquely situated to support GU. Additionally, ORNL’s leading computational user facilities present a unique opportunity to leverage the largest scale machines for open science in support of the stated mission of the NCATS CTSA. ORNL's partnership with GU will offer unparalleled opportunity in data analytics, deep-learning, artificial intelligence, and urban dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

Two new SciDAC institutes promote mathematical tools and software technology for high-performance computing

Bigger is often said to be better, and the newest extreme-scale computers certainly are bigger, with millions of processing units. Moreover, the breadth of science performed on the U.S. Department of Energy (DOE) computing facilities is expanding, with new technology such as artificial intelligence emerging. These advances are exciting, creating new opportunities for scientific discovery; however, they also raise new questions for scientists who want to exploit these advances for tackling more complex problems. Will my simulation code be able to utilize the accelerators in extreme-scale computing systems? Can I take advantage of the deepening memory hierarchy in heterogeneous processors? Is there a way around bottlenecks caused by the widening ratio of peak floating-point operations per second to I/0 bandwidth? How can I manage my huge amounts of data effectively? Can I analyze data in situ, or must I transfer it to offline storage for later analysis? To address such questions, DOE announced that it is providing $57.5 million over the next five years for two multidisciplinary teams — FASTMath and RAPIDS2 — to develop new tools and techniques to harness supercomputers for scientific discovery. The teams, called SciDAC Institutes, are part of the Scientific Discovery through Advanced Computing program.

97 MATHEMATICS AND COMPUTING↗

Multi-Functional Distributed Fiber Sensors for Pipeline Monitoring and Methane Detections. Final Report

As an abundant and cheap fossil energy source, natural gas has become a significant energy supply to support the United States’ economy. However, the large-scale extraction and utilization of natural gas also impose significant challenges on methane leakage. This problem is exacerbated by aging gas utility delivery systems, including interstate high-pressure pipelines, storage, and transmission facilities. This project aims to develop a cost-effective fiber optical sensing method that can perform multi-parameter real-time measurements of natural gas pipelines across long interrogation distances up to 100 km with 1-meter spatial resolution. This sensing tool can evaluate overall pipeline efficiency and reduce methane emissions for mid-stream methane infrastructures. To accomplish this objective, research and development efforts funded by this project have resulted in the following accomplishments: This project successfully has developed new functional sensory polymer materials using Metal-Organic Frameworks (MOFs) that can be coated on optical fiber through the reel-to-reel coating process. Functional polymer-coated optical fibers can perform sensitive methane detection through evanescence wave interaction and strain-based measurements to achieve 1% detection sensitivities. The new sensors fibers support both distributed measurements and multiplexed fiber sensors array for multi-point measurements. This project developed and optimized a new multi-core optical fiber that supports simultaneous and distributed measurements of strain and temperatures with 1-meter spatial resolutions across up to 100-km interrogation distance. This new fiber, combined with sensory polymercoated fiber, could perform both distributed temperature and methane detections. This project developed a new artificial intelligence big data algorithm approach that can effectively analyze high-resolution data harnessed by distributed fiber sensors to protect natural gas pipelines against external threats and detect internal defects induced by corrosion. Working with our industry partner, this project developed new optical fibers that support fiber sensor fabrications through polymer coating after the fibers are drawn. These new fibers eliminate the need for direct sensor fabrication when the fiber is fabricated on a fiber draw tower, which drastically expands fiber sensors' applicability. This research project has significantly advanced the distributed fiber sensing technology. It will dramatically increase the applicability and adaptability of distributed fiber sensors for a wide array of applications in energy, sustainability, and environmental science, including structural health monitoring of natural gas pipelines, oil infrastructures, hydrogen facilities, and environmental monitoring of carbon storage sites, water supply systems, and others.

03 NATURAL GAS↗

Operation, Manufacturing, and Supply Chain of Lithium-ion Batteries for Electric Vehicles

The US Department of Energy (DOE) has a rich history of funding key innovations in batteries through multiple programs, including the Energy Efficiency and Renewable Energy programs sponsored by the Vehicle Technologies Office and Advanced Manufacturing Office. These DOE-sponsored innovations have been critical in lowering the cost of lithium-ion batteries to less than $160/kWh and increasing their energy density to more than 250 Wh/kg, enhancing the nation’s electrification system and achieving higher degrees of decarbonization. These investments continue to be crucial for positioning the United States as the hub for the most cumulative battery R&D programs worldwide. However, major breakthroughs in battery manufacturing are still needed to enable an electrified future evolving to predominantly incorporate rechargeable lithium-ion batteries. This will require a strong battery manufacturing base that will not only enable cutting-edge advancements in materials and manufacturing sciences but will also allow the United States to become a world leader in this fast-growing area. This review aims at supporting DOE’s Advanced Technology Vehicle Manufacturing Loan Program to give technology background and information that can be used to develop the basis for loan topics and evaluate battery applications. Such a program can represent a significant stride toward reinforcing the US position in advanced manufacturing by introducing artificial intelligence, machine learning, and sensing and smart controls to facilitate, expedite, and lead the battery industry by 2030.

25 ENERGY STORAGE↗

Outcomes of the DOE Workshop on Atmospheric Challenges for the Wind Energy Industry

The U.S. Department of Energy-funded Mesoscale-to-Microscale Coupling (MMC) project team planned and conducted a virtual Workshop on Atmospheric Challenges for the Wind Energy Industry on October 19 and 20, 2020. The goal of the workshop was to forge a dialog with the community, including industry representatives, on how modeling tools are currently being used, the present active atmospheric modeling research in support of wind energy, and required advancements in capabilities and technology to continue to advance wind energy deployment. The workshop was planned in collaboration with an industry advisory panel that included representatives from wind power plant developers, turbine manufacturers, and companies that provide resource assessment and forecasting services. The format of the workshop included panels from government research sponsors, visionaries from industry, and mixed panels of researchers discussing research status and needs. A shared keynote presentation from the Technical University of Denmark experts anchored the second day of the workshop. An emphasis was placed on understanding the research needs in the offshore environment. In addition, breakout opportunities were provided each day. On the first day, the breakout discussions addressed predesigned questions configured to elicit participants’ thoughts on needed research directions. The second-day breakouts treated three important technical topics through a combination of presentations and group conversations. Each workshop participant chose their breakout preference from among downscaling details, modeling for turbines, and using artificial intelligence for atmospheric modeling. The discussions were robust and productive. The outcomes of the workshop include archiving a series of recommendations from industry and the research community on research directions required to further advance wind energy deployment. Discussions confirmed the need for high-fidelity modeling but that there are specific areas of applicability and other areas where the time and cost of computation is prohibitive. In those cases, the high-fidelity models can inform low-order models that are more practical for real-time or widely deployed applications. Industry must consider the financial cost of performing more expensive modeling approaches, but industry engineers and researchers are using these approaches where there appears to be a return on investment. An emerging type of low-order model is based on machine learning (ML). Participants confirmed that there are many atmospheric phenomena that need to be modeled better, including low-level jets, cold air outbreaks, land-sea induced circulations, diurnal variability, thin stable boundary layers, dynamic changes such as from frontal passage, interaction of wakes and blockage, and more. For the offshore environment, there is wide agreement that some level of ocean-wave-atmospheric coupling is necessary to capture variations in rotor-level winds needed to plan and operate offshore wind plants. Another recurring recommendation is that more observations are needed, particularly for the offshore environment. Those observations should consider the needs for model improvement, both for physically based models and for ML models. Observations must capture atmospheric profiles of variables that are important to understanding and modeling atmospheric and oceanic phenomena that impact boundary layer winds. Models must be validated with data and the uncertainty quantified, particularly those that are sensitive to initial and boundary conditions. Finally, a repeated request was to consider the holistic needs of hybrid plants of wind, solar, and storage resources because those types of plants are likely to be the wave of the future. In addition, industry wishes to understand impacts of the resource under a changing climate for long-term planning.

17 WIND ENERGY↗

Using MLIR Framework for Codesign of ML Architectures Algorithms and Simulation Tools

MLIR (Multi-Level Intermediate Representation), is an extensible compiler framework that supports high-level data structures and operation constructs. These higher-level code representations are particularly applicable to the artificial intelligence and machine learning (AI/ML) domain, allowing developers to more easily support upcoming heterogeneous AI/ML accelerators and develop flexible domain specific compilers/frameworks with higher-level intermediate representations (IRs) and advanced compiler optimizations. The result of using MLIR within the LLVM compiler framework is expected to yield significant improvement in the quality of generated machine code, which in turn will result in improved performance and hardware efficiency

97 MATHEMATICS AND COMPUTING↗

The archives of the future

The term “artificial intelligence” (AI) - essentially programming machines to think like humans - conjures up different emotions in different people. Some view it with fear, imagining a malevolent AI similar to Skynet in the Terminator movies. Others see something benevolent, such as the character Data in Star Trek: The Next Generation . Still others see it as a means to advance the frontiers of science, engineering and technology to new levels not possible through traditional means. At the National Security Research Center (NSRC or the Center), which is the classified library at Los Alamos National Laboratory, we see AI as a tool to help us go through the monumental tasks we have in digitizing, cataloging, and searching our collections.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A Fire Community Observatory: Interdisciplinary, AI-informed Post-Fire Rapid Response for Improved Water Cycle Science at Watershed Scale

Wildfire is an ecological disturbance that disrupts the hydrological cycle. In the past few years, a record number of multiple-and-compounding fires have occurred across urban-wildland gradients in the Western United States. Changes to watershed hydrological partitioning in response to fires (infiltration, runoff, evapotranspiration) presents unprecedented challenges to “Water-in-the-West” through negative impacts to water supply and its quality, and is a direct threat to downstream communities, groundwater, and drinking water supply infrastructure. While much work is being done to advance Artificial Intelligence and Machine Learning (AI/ML) use during fires for emergency response (i.e. predict fire movement, direct evacuations), significant potential exists to use AI/ML to address three scientific grand challenges that are rarely addressed in a convergent science context: 1) how to enhance the potential resiliency of a landscape before fire(s), 2) how to cost-effectively and optimally monitor watershed changes after fires, and 3) how to predict future hydrological and biogeochemical trajectories in fire-impacted watershed given climate change. This whitepaper addresses DOE Focal Area 1: Data acquisition and assimilation enabled by machine learning, AI, and advanced methods.

58 GEOSCIENCES↗