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DOE OSTI2021

Deep learning for visualization and novelty detection in large X-ray diffraction datasets

Abstract We apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2022

AICCA: AI-Driven Cloud Classification Atlas

Clouds play an important role in the Earth’s energy budget, and their behavior is one of the largest uncertainties in future climate projections. Satellite observations should help in understanding cloud responses, but decades and petabytes of multispectral cloud imagery have to date received only limited use. This study describes a new analysis approach that reduces the dimensionality of satellite cloud observations by grouping them via a novel automated, unsupervised cloud classification technique based on a convolutional autoencoder, an artificial intelligence (AI) method good at identifying patterns in spatial data. Our technique combines a rotation-invariant autoencoder and hierarchical agglomerative clustering to generate cloud clusters that capture meaningful distinctions among cloud textures, using only raw multispectral imagery as input. Cloud classes are therefore defined based on spectral properties and spatial textures without reliance on location, time/season, derived physical properties, or pre-designated class definitions. We use this approach to generate a unique new cloud dataset, the AI-driven cloud classification atlas (AICCA), which clusters 22 years of ocean images from the Moderate Resolution Imaging Spectroradiometer (MODIS) on NASA’s Aqua and Terra instruments—198 million patches, each roughly 100 km × 100 km (128 × 128 pixels)—into 42 AI-generated cloud classes, a number determined via a newly-developed stability protocol that we use to maximize richness of information while ensuring stable groupings of patches. AICCA thereby translates 801 TB of satellite images into 54.2 GB of class labels and cloud top and optical properties, a reduction by a factor of 15,000. The 42 AICCA classes produce meaningful spatio-temporal and physical distinctions and capture a greater variety of cloud types than do the nine International Satellite Cloud Climatology Project (ISCCP) categories—for example, multiple textures in the stratocumulus decks along the West coasts of North and South America. We conclude that our methodology has explanatory power, capturing regionally unique cloud classes and providing rich but tractable information for global analysis. AICCA delivers the information from multi-spectral images in a compact form, enables data-driven diagnosis of patterns of cloud organization, provides insight into cloud evolution on timescales of hours to decades, and helps democratize climate research by facilitating access to core data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Consumption Behavior Analytics-Aided Energy Forecasting and Dispatch

For decades, electricity customers have been treated as mere recipients of electricity in vertically integrated power systems. However, as customers have widely adopted distributed energy resources and other forms of customer participation in active dispatch (such as demand response) have taken shape, the value of mining knowledge from customer behavior patterns and using it for power system operation is increasing. Further, the variability of renewable energy resources has been considered a liability to the grid. However, electricity consumption has shown the same level of variability and uncertainty, and this is sometimes overlooked. This article investigates data analytics and forecasting methods to identify correlations between electricity consumption behavior and distributed photovoltaic (PV) output. The forecasting results feed into a predictive energy management system that optimizes energy consumption in the near future to balance customer demand and power system needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Probabilistic Data-Driven Sampling via Multi-Criteria Importance Analysis

Although supercomputers are becoming increasingly powerful, their components have thus far not scaled proportionately. Compute power is growing enormously and is enabling finely resolved simulations that produce never-before-seen features. However, I/O capabilities lag by orders of magnitude, which means only a fraction of the simulation data can be stored for post hoc analysis. Prespecified plans for saving features and quantities of interest do not work for features that have not been seen before. Data-driven intelligent sampling schemes are needed to detect and save important parts of the simulation while it is running. Here, we propose a novel sampling scheme that reduces the size of the data by orders-of-magnitude while still preserving important regions. The approach we develop selects points with unusual data values and high gradients. Finally, we demonstrate that our approach outperforms traditional sampling schemes on a number of tasks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

The critical importance of software for HEP

Particle physics has an ambitious and broad global experimental programme for the coming decades. Large investments in building new facilities are already underway or under consideration. Scaling the present processing power and data storage needs by the foreseen increase in data rates in the next decade for HL-LHC is not sustainable within the current budgets. As a result, a more efficient usage of computing resources is required in order to realise the physics potential of future experiments. Software and computing are an integral part of experimental design, trigger and data acquisition, simulation, reconstruction, and analysis, as well as related theoretical predictions. A significant investment in computing and software is therefore critical. Advances in software and computing, including artificial intelligence (AI) and machine learning (ML), will be key for solving these challenges. Making better use of new processing hardware such as graphical processing units (GPUs) or ARM chips is a growing trend. This forms part of a computing solution that makes efficient use of facilities and contributes to the reduction of the environmental footprint of HEP computing. The HEP community already provided a roadmap for software and computing for the last EPPSU, and this paper updates that, with a focus on the most resource critical parts of our data processing chain.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

CalyxFlow

CalyxFlow is a lightweight agentic artificial intelligent workflow. This workflow demonstrates the use of AI LLMs to generate modeling and simulation inputs for a scientific simulation and manage execution and analysis of a suite of simulations.

Shipman, Galen↗

NASA NTRS1975

Application of a dedicated micro-processor for automatic data acquisition of load strain and acoustic-emission data

This paper describes an automatic system for acquisition, logging and analysis of stress, strain and acoustic emission data. The complete system is a combination of several standard items of equipment and a newly developed intelligent data logger which has the capability to send data directly to a large scale computer for reduction and plotting. The data logging and all interfacing with peripheral equipment are accomplished using digital electronics. The heart of the system is a four-bit microprocessor and digital cassette tape unit. The system, which is controlled by instructions from a cathode ray tube terminal, has the capability to transmit data from the cassette unit to a large computer via a time sharing option. Typical results are presented for acoustic emission count rate and total count curves superimposed on stress-strain diagrams for boron/epoxy advanced composites.

Wilson, G. H.↗

NASA NTRS1981

Key Issues in the Analysis of Remote Sensing Data: A report on the workshop

The procedures of a workshop assessing the state of the art of machine analysis of remotely sensed data are summarized. Areas discussed were: data bases, image registration, image preprocessing operations, map oriented considerations, advanced digital systems, artificial intelligence methods, image classification, and improved classifier training. Recommendations of areas for further research are presented.

Swain, P. H.↗

NASA NTRS1991

Automation for deep space vehicle monitoring

Information on automation for deep space vehicle monitoring is given in viewgraph form. Information is given on automation goals and strategy; the Monitor Analyzer of Real-time Voyager Engineering Link (MARVEL); intelligent input data management; decision theory for making tradeoffs; dynamic tradeoff evaluation; evaluation of anomaly detection results; evaluation of data management methods; system level analysis with cooperating expert systems; the distributed architecture of multiple expert systems; and event driven response.

Schwuttke, Ursula M.↗

NASA NTRS1990

Advances in dynamics and control of flexible spacecraft and space-based manipulations; Proceedings of the Symposium, ASME Winter Annual Meeting, Dallas, TX, Nov. 25-30, 1990

Consideration is given to control formulations for vibration suppression of an active structure in slewing motions, the use if distributed sensing in control of large flexible spacecraft, an improved shooting method for solving minimum-time maneuver problems, and nonlinear slew maneuver dynamics of large flexible spacecrafts. Attention is also given to initial experiments in trusterless locomotion control of a free-flying robot, dynamic analysis to evaluate viscoelastic passive damping augmentation for the Space Shuttle Remote Manipulator System, initial experiments in cooperative manipulation from a moving platform, and intelligent pipelined control architecture for remote robotic applications.

Joshi, Suresh M.↗

NASA NTRS1993

Influence of a new generation of operations support systems on current spacecraft operations philosophy: The users feedback

Current trends in the spacecraft mission operations area (spacecraft & mission complexity, project duration, required flexibility are requiring a breakthrough for what concerns philosophy, organization, and support tools. A major evolution is related to space operations 'informationalization', i.e adding to existing operations support & data processing systems a new generation of tools based on advanced information technologies (object-oriented programming, artificial intelligence, data bases, hypertext) that automate, at least partially, operations tasks that used be performed manually (mission & project planning/scheduling, operations procedures elaboration & execution, data analysis & failure diagnosis). All the major facets of this 'informationalization' are addressed at MATRA MARCONI SPACE, operational applications were fielded and generic products are becoming available. These various applications have generated a significant feedback from the users (at ESA, CNES, ARIANESPACE, MATRA MARCONI SPACE), which is now allowing us to precisely measure how the deployment of this new generation of tools, that we called OPSWARE, can 'reengineer' current spacecraft mission operations philosophy, how it can make space operations faster, better, and cheaper. This paper can be considered as an update of the keynote address 'Knowledge-Based Systems for Spacecraft Control' presented during the first 'Ground Data Systems for Spacecraft Control' conference in Darmstadt, June 1990, with a special emphasis on these last two years users feedback.

Darroy, Jean Michel↗

NASA NTRSDate not supplied

Imagery Analysis for Space Operations

The purpose of this project is to build a prototype camera system that utilizes artificial intelligence/machine learning and computer vision to track an object in 2D and recreate it in 3D.The goal is to improve image analysis and photogrammetry function for Pad 39B operations.

Computer Programming↗

DOE OSTI2021

Tutorial: Machine Learning and Artificial Intelligence in Batteries

Machine learning (ML) promises to compress the time needed to characterize battery performance, lifetime and safety. By coupling ML with physical models and metrics, that learning can bridge across materials, chemistries and cell designs. This tutorial will discuss the most popular ML techniques and resources and review recent work in the electrochemical literature. Applications include materials discovery, image recognition for quantitative microscopy analysis, fast charge algorithm development and life prediction.

47 OTHER INSTRUMENTATION↗

NASA NTRS2019

Supply Chain Research and Analysis: Illuminating Risks in Complex Systems

Framing the strategic challenge posed by the interconnected, multitiered supply chains of mission projects managed by the NASA Goddard Space Flight Center. Discussing conditions and risks which can disrupt or threaten the availability, production and delivery of products and services for complex space systems. Utilizing a holistic analytical framework, business intelligence techniques, an integrated information system platform and analytics to produce insight into suppliers / supply chains and associated risks. Advancing supply chain risk management capabilities to support the successful performance of space missions.

supply chain risk management↗

DOE OSTI2024

Curating Carbon Storage Data for Reuse: Enabling Research and Modeling from Earth’s Surface to Subsurface

The volume of public geologic carbon storage (GCS) data resources has continued to increase in recent years as the result of an increase in funding from government, industry, and academia towards national, basin, regional and field scale studies to ensure carbon capture and storage becomes a commercially viable operation. Despite the increasing volume of data, GCS data applied towards analyses such as geologic, cost, and risk modeling continues to be multi-sourced and often disparate in nature, published across government agencies, websites, data repositories and buried in derivative reports and documents. Much of the time preparing for an analysis and derivative product development is spent collecting, aggregating, transforming and preparing input data. There have been significant efforts within the DOE National Energy Technology Laboratory’s Carbon Storage Program to optimize multi-source, multi-scale subsurface geologic data curation and aggregation to support data discovery, interoperability, and reuse. Methods include the use of artificial intelligence, machine learning, and data science techniques. This talk will discuss the workflows, best practices, and processes developed to support the aggregation and curation of data through the whole system – surface to subsurface data - that support multi-scale, multi-purpose analysis for carbon storage research.

Morkner, Paige↗

DOE OSTI2025

Imaging and spatially resolved mass spectrometry applications in nephrology

The application of spatially resolved mass spectrometry (MS) and MS imaging approaches for studying biomolecular processes in the kidney is rapidly growing. These powerful methods, which enable label-free and multiplexed detection of many molecular classes across omics domains (including metabolites, drugs, proteins and protein post-translational modifications), are beginning to reveal new molecular insights related to kidney health and disease. Further, the complexity of the kidney often necessitates multiple scales of analysis for interrogating biofluids, whole organs, functional tissue units, single cells and subcellular compartments. Various MS methods can generate omics data across these spatial domains and facilitate both basic science and pathological assessment of the kidney. Optimal processes related to sample preparation and handling for different MS applications are rapidly evolving. Emerging technology and methods, improvement of spatial resolution, broader molecular characterization, multimodal and multiomics approaches and the use of machine learning and artificial intelligence approaches promise to make these applications even more valuable in the field of nephology. Overall, spatially resolved MS and MS imaging methods have the potential to fill much of the omics gap in systems biology analysis of the kidney and provide functional outputs that cannot be obtained using genomics and transcriptomic methods.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2018

Independent Component Analysis for Preprocessing Optical Signals in Support of Multi-User Communication

In an effort to construct an optical transceiver for supporting multi-point communication, researchers developed large field-of-view FSO transceivers with wide apertures for facilitating rapid acquisition and optical signal tracking. The design is constructed from fiber-bundle(s) intelligently arranged to provide multiple optical pathways within a single transceiver, with each pathway limited to a particular optical directionality. Because designs with wide apertures are susceptible to receiving several optical signals simultaneously from multiple transmitters, accurately decoding individual signals and achieving true multi-user communication can be difficult. The work detailed in this paper investigated the use of blind source separation techniques, mainly independent component analysis (ICA), to estimate transmitted signals from their observed, combined mixtures sans information. Effects of signal power, format, data rate, wavelength, and turbulence severity on signal separation, as well as signal demodulation accuracy was also analyzed using experimental optical signals and corresponding mixtures. Signal generators, laser sources, turbulence emulator, beam profiler, photodiodes, and oscilloscopes comprised the experiment setup. Optical signals with varying power, format, and wavelength were generated and propagated through turbulence with varying degree severity, and finally received by the fiber-bundle-based optical transceiver. Results demonstrate that an ICA technique can accurately process the combined signals into corresponding individual components. The investigation further identified signal characteristics (e.g., power levels, format, data rate) and turbulence severity under which ICA is unable to accurately perform signal separations.

Optics↗

DOE OSTI2023

In-depth analysis on parallel processing patterns for high-performance Dataframes

The Data Science domain has expanded monumentally in both research and industry communities during the past decade, predominantly owing to the Big Data revolution. Artificial Intelligence (AI) and Machine Learning (ML) are bringing more complexities to data engineering applications, which are now integrated into data processing pipelines to process terabytes of data. Typically, a significant amount of time is spent on data preprocessing in these pipelines, and hence improving its efficiency directly impacts the overall pipeline performance. The community has recently embraced the concept of Dataframes as the de-facto data structure for data representation and manipulation. However, the most widely used serial Dataframes today (R, pandas) experience performance limitations while working on even moderately large data sets. We believe that there is plenty of room for improvement by taking a look at this problem from a high-performance computing point of view. In a prior publication, we presented a set of parallel processing patterns for distributed dataframe operators and the reference runtime implementation, Cylon. In this paper, we are expanding on the initial concept by introducing a cost model for evaluating the said patterns. Furthermore, we evaluate the performance of Cylon on the ORNL Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗