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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Progressive Tree-Based Compression of Large-Scale Particle Data

Scientific simulations and observations using particles have been creating large datasets that require effective and efficient data reduction to store, transfer, and analyze. However, current approaches either compress only small data well while being inefficient for large data, or handle large data but with insufficient compression. Toward effective and scalable compression/decompression of particle positions, we introduce new kinds of particle hierarchies and corresponding traversal orders that quickly reduce reconstruction error while being fast and low in memory footprint. Our solution to compression of large-scale particle data is a flexible block-based hierarchy that supports progressive, random-access, and error-driven decoding, where error estimation heuristics can be supplied by the user. For low-level node encoding, we introduce new schemes that effectively compress both uniform and densely structured particle distributions. Our proposed methods thus target all three phases of a tree-based particle compression pipeline, namely tree construction, tree traversal, and node encoding. In conclusion, the improved efficacy and flexibility of these methods over existing compressors are demonstrated through extensive experimentation, using a wide range of scientific particle datasets.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2015

Finding Atmospheric Composition (AC) Metadata

The Atmospheric Composition Portal (ACP) is an aggregator and curator of information related to remotely sensed atmospheric composition data and analysis. It uses existing tools and technologies and, where needed, enhances those capabilities to provide interoperable access, tools, and contextual guidance for scientists and value-adding organizations using remotely sensed atmospheric composition data. The initial focus is on Essential Climate Variables identified by the Global Climate Observing System CH4, CO, CO2, NO2, O3, SO2 and aerosols. This poster addresses our efforts in building the ACP Data Table, an interface to help discover and understand remotely sensed data that are related to atmospheric composition science and applications. We harvested GCMD, CWIC, GEOSS metadata catalogs using machine to machine technologies - OpenSearch, Web Services. We also manually investigated the plethora of CEOS data providers portals and other catalogs where that data might be aggregated. This poster is our experience of the excellence, variety, and challenges we encountered.Conclusions:1.The significant benefits that the major catalogs provide are their machine to machine tools like OpenSearch and Web Services rather than any GUI usability improvements due to the large amount of data in their catalog.2.There is a trend at the large catalogs towards simulating small data provider portals through advanced services. 3.Populating metadata catalogs using ISO19115 is too complex for users to do in a consistent way, difficult to parse visually or with XML libraries, and too complex for Java XML binders like CASTOR.4.The ability to search for Ids first and then for data (GCMD and ECHO) is better for machine to machine operations rather than the timeouts experienced when returning the entire metadata entry at once. 5.Metadata harvest and export activities between the major catalogs has led to a significant amount of duplication. (This is currently being addressed) 6.Most (if not all) Earth science atmospheric composition data providers store a reference to their data at GCMD.

metadata search↗
DOE OSTI2021

The Rise of Neural Networks for Materials and Chemical Dynamics

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes and materials. ML-based force fields, trained on large data sets of high-quality electron structure calculations, are particularly attractive due their unique combination of computational efficiency and physical accuracy. This Perspective summarizes some recent advances in the development of neural network-based interatomic potentials. Designing high-quality training data sets is crucial to overall model accuracy. One strategy is active learning, in which new data are automatically collected for atomic configurations that produce large ML uncertainties. Another strategy is to use the highest levels of quantum theory possible. Transfer learning allows training to a data set of mixed fidelity. A model initially trained to a large data set of density functional theory calculations can be significantly improved by retraining to a relatively small data set of expensive coupled cluster theory calculations. These advances are exemplified by applications to molecules and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Number and Pattern of Viral Genomic Reassortments are not Necessarily Identifiable from Segment Trees

Reassortment is an evolutionary process common in viruses with segmented genomes. These viruses can swap whole genomic segments during cellular co-infection, giving rise to novel progeny formed from the mixture of parental segments. Since large-scale genome rearrangements have the potential to generate new phenotypes, reassortment is important to both evolutionary biology and public health research. However, statistical inference of the pattern of reassortment events from phylogenetic data is exceptionally difficult, potentially involving inference of general graphs in which individual segment trees are embedded. In this paper, we argue that, in general, the number and pattern of reassortment events are not identifiable from segment trees alone, even with theoretically ideal data. We call this fact the fundamental problem of reassortment, which we illustrate using the concept of the “first-infection tree,” a potentially counterfactual genealogy that would have been observed in the segment trees had no reassortment occurred. Further, we illustrate four additional problems that can arise logically in the inference of reassortment events and show, using simulated data, that these problems are not rare and can potentially distort our observation of reassortment even in small data sets. Finally, we discuss how existing methods can be augmented or adapted to account for not only the fundamental problem of reassortment, but also the four additional situations that can complicate the inference of reassortment.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2013

A Lightweight I/O Scheme to Facilitate Spatial and Temporal Queries of Scientific Data Analytics

In the era of petascale computing, more scientific applications are being deployed on leadership scale computing platforms to enhance the scientific productivity. Many I/O techniques have been designed to address the growing I/O bottleneck on large-scale systems by handling massive scientific data in a holistic manner. While such techniques have been leveraged in a wide range of applications, they have not been shown as adequate for many mission critical applications, particularly in data post-processing stage. One of the examples is that some scientific applications generate datasets composed of a vast amount of small data elements that are organized along many spatial and temporal dimensions but require sophisticated data analytics on one or more dimensions. Including such dimensional knowledge into data organization can be beneficial to the efficiency of data post-processing, which is often missing from exiting I/O techniques. In this study, we propose a novel I/O scheme named STAR (Spatial and Temporal AggRegation) to enable high performance data queries for scientific analytics. STAR is able to dive into the massive data, identify the spatial and temporal relationships among data variables, and accordingly organize them into an optimized multi-dimensional data structure before storing to the storage. This technique not only facilitates the common access patterns of data analytics, but also further reduces the application turnaround time. In particular, STAR is able to enable efficient data queries along the time dimension, a practice common in scientific analytics but not yet supported by existing I/O techniques. In our case study with a critical climate modeling application GEOS-5, the experimental results on Jaguar supercomputer demonstrate an improvement up to 73 times for the read performance compared to the original I/O method.

Temporal Queries↗
DOE OSTI2020

Small Angle Scattering Data Analysis Assisted by Machine Learning Methods

Small angle scattering (SAS) is a widely used technique for characterizing structures of wide ranges of materials. For such wide ranges of applications of SAS, there exist a large number of ways to model the scattering data. While such analysis models are often available from various suites of SAS data analysis software packages, selecting the right model to start with poses a big challenge for beginners to SAS data analysis. Here, we present machine learning (ML) methods that can assist users by suggesting scattering models for data analysis. A series of one-dimensional scattering curves have been generated by using different models to train the algorithms. The performance of the ML method is studied for various types of ML algorithms, resolution of the dataset, and the number of the dataset. The degree of similarities among selected scattering models is presented in terms of the confusion matrix. The scattering model suggestions with prediction scores provide a list of scattering models that are likely to succeed. Therefore, if implemented with extensive libraries of scattering models, this method can speed up the data analysis workflow by reducing search spaces for appropriate scattering models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1973

A description of a general use automated data reduction system

A data system developed for use in tests in arc jet facilities has the flexibility to accommodate various types of data, time resolution, and number of data signals. Data are tape-recorded, because a direct link to the IBM 360/67 computer is prohibited for safety reasons. The system is analogous to manual data reduction to promote user understanding and acceptance. Data computations may be performed in an interactive ('conversational') mode, for minimum delay in data reduction, or by card input. Reduced data are listed and also stored for plotting of further computational use. Operational costs of the system are reasonable, and both large and small data reduction tasks are handled readily.

Wakefield, R. M.↗
DOE OSTI2020

Modern Monte Carlo methods for efficient uncertainty quantification and propagation: A survey

Uncertainty quantification (UQ) includes the characterization, integration, and propagation of uncertainties that result from stochastic variations and a lack of knowledge or data in the natural world. Monte Carlo (MC) method is a sampling-based approach that has widely used for quantification and propagation of uncertainties. However, the standard MC method is often time-consuming if the simulation-based model is computationally intensive. This article gives an overview of modern MC methods to address the existing challenges of the standard MC in the context of UQ. Specifically, multilevel Monte Carlo (MLMC) extending the concept of control variates achieves a significant reduction of the computational cost by performing most evaluations with low accuracy and corresponding low cost, and relatively few evaluations at high accuracy and corresponding high cost. Multifidelity Monte Carlo (MFMC) accelerates the convergence of standard Monte Carlo by generalizing the control variates with different models having varying fidelities and varying computational costs. Multimodel Monte Carlo method (MMMC), having a different setting of MLMC and MFMC, aims to address the issue of UQ and propagation when data for characterizing probability distributions are limited. Multimodel inference combined with importance sampling is proposed for quantifying and efficiently propagating the uncertainties resulting from small data sets. All of these three modern MC methods achieve a significant improvement of computational efficiency for probabilistic UQ, particularly uncertainty propagation. Finally, an algorithm summary and the corresponding code implementation are provided for each of the modern MC methods. The extension and application of these methods are discussed in detail.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Modeling of the metal–insulator transition temperature in alio-valently doped VO 2 through symbolic regression

The correlated semiconductor vanadium dioxide (VO 2 ) exhibits an insulator–metal transition (IMT) near room temperature, which is of interest in various device applications. Precise IMT temperature control is crucial to determine the use cases across technologies such as thermochromic windows, actuators for robots or neuronal oscillators. Doping the cation or anion sites can modulate the IMT by several tens of degrees and control hysteresis. However, modeling the effects of control parameters (e.g., doping concentration, type of dopants) is challenging due to complex experimental procedures and limited data, hindering the use of traditional data-driven machine learning approaches. Symbolic regression (SR) can bridge this gap by identifying nonlinear expressions connecting key input parameters to target properties, even with small data sets. In this work, we develop SR models to capture the IMT trends in VO 2 influenced by different dopant parameters. Using experimental data from the literature, our study reveals a dual nature of the IMT temperature with varying tungsten (W) doping concentrations. The symbolic model captures data trends and accounts for experimental variability, providing a complementary approach to first-principles calculations. Our feature-driven analysis across a broader class of dopants informs selectivity and provides qualitative insights into tuning phase transition properties valuable for neuromorphic computing and thermochromic windows.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Topological analysis of chaotic orbits: Revisiting Hyperion

There is emerging interest in the possibility of chaotic evolution in astrophysical systems. To mention just one example, recent well-sampled ground-based observations of the Saturian satellite Hyperion strongly suggest that it is exhibiting chaotic behavior. We present a general technique, the method of close returns, for the analysis of data from astronomical objects believed to be exhibiting chaotic motion. The method is based on the extraction of pieces of the evolution that exhibit nearly periodic behavior-episodes during which the object stays near in phase space to some unstable periodic orbit. Such orbits generally act as skeletal features, tracing the topological organization of the manifold on which the chaotic dynamics takes place. This method does not require data sets as lengthy as other nonlinear analysis techniques do and is therefore well suited to many astronomical observing programs. Well sampled data covering between twenty and forty characteristic periods of the system have been found to be sufficient for the application of this technique. Additional strengths of this method are its robustness in the presence of noise and the ability for a user to clearly distinguish between periodic, random, and chaotic behavior by inspection of the resulting two-dimensional image. As an example of its power, we analyze close returns in a numerically generated data set, based on a model for Hyperion extensively studied in the literature, corresponding to nightly observations of the satellite. We show that with a small data set, embedded unstable periodic orbits can be extracted and that these orbits can be responsible for nearly periodic behavior lasting a substantial fraction of the observing run.

Boyd, Patricia T.↗
DOE OSTI2025

A case study in contrastive learning information combination: Application to technical forensics of additive manufacturing filament source identification

Combination of information from disparate data sources into a single decision is a core challenge in many fields, including the field of technical forensics. Technical forensics (TF) utilizes technical characterization of questioned samples to determine properties of that sample; these properties are then used to infer information of forensic interest, such as provenance, age, or attribution. TF is utilized in traditional forensic applications, such as the attribution of material fragments from an explosive, and in nuclear forensic applications, such as the attribution of actinides which have been interdicted out of regulatory control. The challenge of combining information from disparate sources, described alternately by many terms including “Data Fusion” and “Data Integration”, is exacerbated in the technical forensics domain due to at least two factors: the challenge of interpreting each information source singularly, and the relatively small data set sizes available. Extensive literature exists attempting to combine technical forensics information sources, both in manual and automated processes. These attempts are often bespoke to the specific information sources (such as the bi-, tri-, or quad-isotope chart (Moody, Grant, and Hutcheon 2005)), with some emerging examples of simple early- and late- fusion (, respectively). Simultaneous to the information combination efforts described in the previous paragraph, the field of natural language processing attempted (and largely succeeded) in combining information from multiple non-technical information sources. The ecosystem of “multi-modal” language models, which can take text and images as input, and generate text and images as output, became large and diverse by 2025 (Khan et al. 2025). In a generalized sense, many of these methods are trained by learning neural networks which can convert raw text or images into a vector of numbers describing the text or image, hereafter called “embeddings” and the neural networks performing the conversion are called “embedders”. By using a separate embedder for text and images, finding coincident text and images (such as images with their captions), and optimizing the parameters of the embedders such that the embeddings for the text and the image are similar, the field has found a bridge between text and images (Girdhar et al. 2023). It is the contention of the authors of this report that this insight is not limited to text and images but instead can be extended to any modality which can be found coincidently. The subject of the rest of this report is the application of this method to example multi-modal technical forensic data. Some details about the data used in this report are not appropriate for this report, and are included in a companion report (PNNL-38669).

36 MATERIALS SCIENCE↗
DOE OSTI2022

CONGO²: Scalable Online Anomaly Detection and Localization in Power Electronics Networks

Rapid and accurate detection and localization of electronic disturbances simultaneously are important for preventing its potential damages and determining potential remedies. Existing anomaly detection methods are severely limited by the low accuracy, the expensive computational cost and the need for highly trained personnel. There is an urgent need for a scalable online algorithm for in-field analysis of large-scale power electronics networks. Here in this paper, we propose a fast and accurate algorithm for anomaly detection and localization of power electronics networks: stratified colored-node graph (CONGO2). This algorithm hierarchically models the change of correlated waveforms and then correlated sensors using the colored-node graph. By aggregating the change of each sensor with its neighbors’ inputs, we can spontaneously identify and localize the anomaly that cannot be detected by data collected from a single sensor. As our proposed method only focuses on the changes within a short time frame, it is highly computational efficient and only needs small data storage. Thus, our method is ideal for online and reliable anomaly detection and localization of large-scale power electronic networks. Compared to existing anomaly detection methods, our method is entirely data-driven without training data, highly accurate and reliable for wide-spectrum anomalies detection, and more importantly, capable of both detection and localization. Thus, it is ideal for infield deployment for large-scale power electronic networks. As illustrated by a distributed energy resources (DERs) power grid with 37-node, our method can effectively detect and localize various cyber and physical attacks.

42 ENGINEERING↗
NASA NTRS2003

Characterizing the Siple Coast Ice Stream System using Satellite Images, Improved Topography, and Integrated Aerogeophysical Measurements

A technique for improving elevation maps of the polar ice sheets has been developed using AVHRR images. The technique is based on 'photoclinometry' or 'shape from shading', a technique used in the past for mapping planetary surfaces where little elevation information was available. The fundamental idea behind photoclinometry is using the brightness of imaged areas to infer their surface slope in the sun-illuminated direction. Our version of the method relies on a calibration of the images based on an existing lower-resolution digital elevation model (DEM), and then using the images to improve the input DEM resolution to the scale of the image data. Most current DEMs covering the ice sheets are based on Radar altimetry data, and have an inherent resolution of 10 to 25 km at best - although the grid scale of the DEM is often finer. These DEMs are highly accurate (to less than 1 meter); but they report the mean elevation of a broad area, thus erasing smaller features of glaciological interest. AVHRR image data, when accurately geolocated and calibrated, provides surface slope measurements (based on the pixel brightness under known lighting conditions) every approximately 1.1 km. The limitations of the technique are noisiness in the image data, small variations in the albedo of the snow surface, and the integration technique used to create an elevation field from the image-derived slopes. Our study applied the technique to several ice sheet areas having some elevation data; Greenland, the Amery Ice Shelf, the Institute Ice Stream, and the Siple Coast. For the latter, the input data set was laser-altimetry data collected under NSF's SOAR Facility (Support Office for Aerogeophysical Research) over the onset area of the Siple Coast. Over the course of the grant, the technique was greatly improved and modified, significantly improving accuracy and reducing noise from the images. Several publications resulted from the work, and a follow-on proposal to NASA has been submitted to apply the same method to MODIS data using ICESat and other elevation input information. This follow-on grant will explore two applications that are facilitated by the improved surface morphology characterizations of the ice sheets: accumulation and temperature variations near small undulations in the ice.

Scambos, Ted↗
DOE OSTI2023

Accelerating scientific discoveries through data-driven innovations

Developing artificial intelligence (AI) and machine learning (ML) methods that can accelerate scientific discoveries and advance science has become one of the important research directions for the AI/ML research community. It has been gaining increasing attention from researchers in diverse scientific areas, including biomedical science, materials science, climate science, physics, chemistry, and many others. Data-driven AI/ML innovations to enable reliable predictions and optimal decision making for scientific discoveries face several critical challenges, among which are high system complexity, large search space, incomplete knowledge, and small data, all of which demand novel strategies to effectively address them. Meeting these challenges and thereby accelerating scientific discoveries and industrial innovations, calls for research that can take full advantage of the latest advances in AI/ML to integrate data-driven techniques with scientific knowledge and is able to execute them in modern high-performance computing (HPC) environments at scale. This Patterns special collection "Accelerating scientific discoveries through data-driven innovations" features articles that showcase the promising roles of AI/ML and data-driven modeling in accelerating scientific discoveries and may inspire the next wave of data-driven innovations in various scientific domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Machine Learning Benchmarks for the Classification of Equivalent Circuit Models from Electrochemical Impedance Spectra

Analysis of Electrochemical Impedance Spectroscopy (EIS) data for electrochemical systems often consists of defining an Equivalent Circuit Model (ECM) using expert knowledge and then optimizing the model parameters to deconvolute various resistance, capacitive, inductive, or diffusion responses. For small data sets, this procedure can be conducted manually; however, it is not feasible to manually define a proper ECM for extensive data sets with a wide range of EIS responses. Automatic identification of an ECM would substantially accelerate the analysis of large sets of EIS data. We showcase machine learning methods to classify the ECMs of 9,300 impedance spectra provided by QuantumScape for the BatteryDEV hackathon. The best-performing approach is a gradient-boosted tree model utilizing a library to automatically generate features, followed by a random forest model using the raw spectral data. A convolutional neural network using boolean images of Nyquist representations is presented as an alternative, although it achieves a lower accuracy. We publish the data and open source the associated code. The approaches described in this article can serve as benchmarks for further studies. A key remaining challenge is the identifiability of the labels, underlined by the model performances and the comparison of misclassified spectra.

25 ENERGY STORAGE↗
DOE OSTI2023

Pluminate: Quantifying aerosol injection behavior from simulation, experimentation and observations

Marine aerosol injections are a key component in further understanding of both the potentials of deliberate injection for marine cloud brightening (MCB), a potential climate intervention (CI) strategy, and key aerosol-cloud interaction behaviors that currently form the largest uncertainty in global climate model (GCM) predictions of our climate. Since the rate of spread of aerosols in a marine environment directly translates to the effectiveness and ability of aerosol injections in impacting cloud radiative forcing, it is crucial to understand the spatial and temporal extent of injected-aerosol effects following direct injection into marine environments. The ubiquity of ship-injected aerosol tracks from satellite imagery renders observational validation of new parameterizations possible in 2D, however, 3D compatible data is more scarce, and necessary for the development of subgrid scale parameterizations of aerosol-cloud interactions in GCMs. This report introduces two novel parameterizations of atmospheric aerosol injection behavior suitable for both 3D (GCM-compatible) and 2D (observation-related) modeling. Their applicability is highlighted using a wealth of different observational data: small and larger scale salt-aerosol injection experiments conducted at SNL, 3D large eddy simulations of ship-injected aerosol tracks and 2D satellite images of ship tracks. The power of experimental data in enhancing knowledge of aerosol-cloud interactions is in particular emphasized by studying key aerosol microphysical and optical properties as observed through their mixing in cloud-like environments.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

Interdisciplinary Research Scenario Testing of EOSDIS

During the reporting period, the Principle Investigator (PI) has continued to serve on numerous review panels, task forces and committees with the goal of providing input and guidance for the Earth Observing System Data and Information System (EOSDIS) program at NASA Headquarters and NASA GSFC. In addition, the PI has worked together with personnel at the University of Virginia and the subcontractor (Simpson Weather Associates (SWA)) to continue to evaluate the latest releases of various versions of the user interfaces to the EOSDIS. Finally, as part of the subcontract, SWA has created an on-line Hierarchial Data Format (HDF) tutorial for non-HDF experts, particularly those that will be using EOSDIS and future EOS data products. A summary of these three activities is provided. The topics include: 1) Participation on EODIS Panels and Committees; 2) Evaluation and Tire Kicking of EODIS User Interfaces; and 3) An On-line HDF Tutorial. The report also includes attachments A, B, and C. Attachment A: Report From the May 1999 Science Data Panel. The topics include: 1) Summary of Data Panel Meeting; and 2) Panel's Comments/Recommendations. Attachment B: Survey Requesting Integrated Design Systems (IDS) Teams Input on the Descoping and Rescoping of the EODIS; and Attachment C: An HDF Tutorial for Beginners: EODIS Users and Small Data Providers (HTML Version). The topics include: 1) Tutorial Overview; 2) An introduction to HDF; 3) The HDF Library: Software and Hardware; 4) Methods of Working with HDF Files; 5) Scientific Data API; 6) Attributes and Metadata; 7) Writing a SDS to an HDF file; 8) Obtaining Information on Existing HDF Files; 9) Reading a Scientific Data Set from an HDF file: 10) Example Programs; 11) Browsing and Visualizing HDF Data; and 12) Laboratory (Question and Answer).

Emmitt, G. D.↗