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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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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

PersGNN: Applying Topological Data Analysis and Geometric Deep Learning to Structure-Based Protein Function Prediction

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach.

Swenson, Nicolas↗
DOE OSTI2023

Understanding the Inner-Workings of Language Models Through Representation Dissimilarity

We use model stitching to understand the internal representations of language models. Similar to vision models, we find that "more is better," and representations learned with more data and larger width can improve the performance of weaker models via stitching. We likewise find that certain architecture choices, using GeLU vs SoLU activation functions, influence the quality of learned representations. Finally, model stitching (as opposed to other model diagnostic methods, like mode connectivity) can localize the different generalization strategies of text classifiers under domain shift to certain hidden layers.

Brown, Davis R.↗
NASA NTRS2010

Simulation Modeling for Off-Nominal Conditions - Where Are We Today?

The modeling of aircraft flight characteris4cs in off-nominal or otherwise adverse conditions has become increasingly important for simulation in the loss-of-control arena. Adverse conditions include environmentally-induced upsets such as wind shear or wake vortex encounters; off-nominal flight conditions, such as stall or departure; on-board systems failures; and structural failures or aircraft damage. Spirited discussions in the research community are taking place as to the fidelity and data requirements for adequate representation of vehicle dynamics under such conditions for a host of research areas, including recovery training, flight controls development, trajectory guidance/planning, and envelope limiting. The increasing need for multiple sources of data (empirical, computational, experimental) for modeling across a larger flight envelope leads to challenges in developing methods of appropriately applying or combining such data, particularly in a dynamic flight environment with a physically and/or aerodynamically asymmetric vehicle. Traditional simplifications and symmetry assumptions in current modeling methodology may no longer be valid. Furthermore, once modeled, challenges abound in the validation of flight dynamics characteristics in adverse flight regimes

Shah, Gautam H.↗
DOE OSTI2023

Conflation of Geospatial POI Data and Ground-level Imagery

The code solves the problem of conflating POI (Points of Interest) geospatial data and geo-tagged ground-level imagery data. The main challenges with fusion or conflation of these two types of data has been that these two data entities are represented not only in several ways in current state-of-the-art, but also there is mismatch of representation format of these two data types. This source code/software brings POI datapoints and ground-level imagery datapoints into same representation format, and then generates valuable Knowledge Graph combining POI and images data (so that it can be used for multitude of applications).

De, Debraj↗
NASA NTRS1994

A Feasibility Study for Perioperative Ventricular Tachycardia Prognosis and Detection and Noise Detection Using a Neural Network and Predictive Linear Operators

To locate the accessory pathway(s) in preexicitation syndromes, epicardial and endocardial ventricular mapping is performed during anterograde ventricular activation via accessory pathway(s) from data originally received in signal form. As the number of channels increases, it is pertinent that more automated detection of coherent/incoherent signals is achieved as well as the prediction and prognosis of ventricular tachywardia (VT). Today's computers and computer program algorithms are not good in simple perceptual tasks such as recognizing a pattern or identifying a sound. This discrepancy, among other things, has been a major motivating factor in developing brain-based, massively parallel computing architectures. Neural net paradigms have proven to be effective at pattern recognition tasks. In signal processing, the picking of coherent/incoherent signals represents a pattern recognition task for computer systems. The picking of signals representing the onset ot VT also represents such a computer task. We attacked this problem by defining four signal attributes for each potential first maximal arrival peak and one signal attribute over the entire signal as input to a back propagation neural network. One attribute was the predicted amplitude value after the maximum amplitude over a data window. Then, by using a set of known (user selected) coherent/incoherent signals, and signals representing the onset of VT, we trained the back propagation network to recognize coherent/incoherent signals, and signals indicating the onset of VT. Since our output scheme involves a true or false decision, and since the output unit computes values between 0 and 1, we used a Fuzzy Arithmetic approach to classify data as coherent/incoherent signals. Furthermore, a Mean-Square Error Analysis was used to determine system stability. The neural net based picking coherent/incoherent signal system achieved high accuracy on picking coherent/incoherent signals on different patients. The system also achieved a high accuracy of picking signals which represent the onset of VT, that is, VT immediately followed these signals. A special binary representation of the input and output data allowed the neural network to train very rapidly as compared to another standard decimal or normalized representations of the data.

Moebes, T. A.↗
DOE OSTI2024

Rapid detection of rare events from in situ X-ray diffraction data using machine learning

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli such as thermo-mechanical loading to take snapshots of the evolving microstructure and attributes over time. However, the extreme data volumes and the high costs of traditional data acquisition and reduction approaches pose a barrier to quickly extracting actionable insights and improving the temporal resolution of these snapshots. This article presents a fully automated technique capable of rapidly detecting the onset of plasticity in high-energy X-ray microscopy data. The technique is computationally faster by at least 50 times than the traditional approaches and works for data sets that are up to nine times sparser than a full data set. This new technique leverages self-supervised image representation learning and clustering to transform massive data sets into compact, semantic-rich representations of visually salient characteristics ( e.g. peak shapes). These characteristics can rapidly indicate anomalous events, such as changes in diffraction peak shapes. It is anticipated that this technique will provide just-in-time actionable information to drive smarter experiments that effectively deploy multi-modal X-ray diffraction methods spanning many decades of length scales.

Zheng, Weijian↗
DOE OSTI2017

ShapeShop: Towards Understanding Deep Learning Representations via Interactive Experimentation

Deep learning is the driving force behind many recent technologies; however, deep neural networks are often viewed as “black-boxes” due to their internal complexity that is hard to understand. Little research focuses on helping people explore and understand the relationship between a user’s data and the learned representations in deep learning models. We present our ongoing work, ShapeShop, an interactive system for visualizing and understanding what semantics a neural network model has learned. Built using standard web technologies, ShapeShop allows users to experiment with and compare deep learning models to help explore the robustness of image classifiers.

Hohman, Frederick M.↗
NASA NTRS2002

Dynamics and Properties of Global Aerosol using MODIS, AERONET and GOCART Model

Recently produced daily Moderate Resolution Imaging Spectroradiometer (MODIS) aerosol data for the whole year of 2001 are used to show the concentration and dynamics of aerosol over ocean and large parts of the continents. The data were validated against the Aerosol Robotic Network (AERONET) measurements over land and ocean in a special issue in GRL now in press. Monthly averages and a movie based on the daily data are produced and used to demonstrate the spatial and temporal evolution of aerosol. The MODIS wide spectral range is used to distinguish fine smoke and pollution aerosol from coarse dust and salt. The aerosol is observed above ocean and land. The movie produced from the MODIS data provides a new dimension to aerosol observations by showing the dynamics of the system. For example in February smoke and dust emitted from the Sahel and West Africa is shown to travel to the North-East Atlantic. In April heavy dust and pollution from East Asia is shown to travel to North America. In May-June pollution and dust play a dynamical dance in the Arabian Sea and Bay of Bengal. In Aug-September smoke from South Africa and South America is shown to pulsate in tandem and to periodically to be transported to the otherwise pristine Southern part of the Southern Hemisphere. The MODIS data are compared with the Georgia Tech/Goddard Global Ozone Chemistry Aerosol Radiation Transport (GOCART) model to test and adjust source and sink strengths in the model and to study the effect of clouds on the representation of the satellite data.

Kaufman, Yoram↗
DOE OSTI2023

Physics-Driven Convolutional Autoencoder Approach for CFD Data Compressions: Preprint

With the growing size and complexity of turbulent flow models, data compression approaches are of the utmost importance to analyze, visualize, or restart the simulations. Recently, in-situ autoencoder-based compression approaches have been proposed and shown to be effective at producing reduced representations of turbulent flow data. However, these approaches focus solely on training the model using point-wise sample reconstruction losses that do not take advantage of the physical properties of turbulent flows. In this paper, we show that training autoencoders with additional physics-informed regularizations, e.g., enforcing incompressibility and preserving enstrophy, improves the compression model in three ways: (i) the compressed data better conform to known physics for homogeneous isotropic turbulence without negatively impacting point-wise reconstruction quality, (ii) inspection of the gradients of the trained model uncovers changes to the learned compression mapping that can facilitate the use of explainability techniques, and (iii) as a performance byproduct, training losses are shown to converge up to 12x faster than the baseline model.

auto-encoders↗
DOE OSTI2024

Predictions of rhizosphere microbiome dynamics with a genome-informed and trait-based energy budget model

Abstract Soil microbiomes are highly diverse, and to improve their representation in biogeochemical models, microbial genome data can be leveraged to infer key functional traits. By integrating genome-inferred traits into a theory-based hierarchical framework, emergent behaviour arising from interactions of individual traits can be predicted. Here we combine theory-driven predictions of substrate uptake kinetics with a genome-informed trait-based dynamic energy budget model to predict emergent life-history traits and trade-offs in soil bacteria. When applied to a plant microbiome system, the model accurately predicted distinct substrate-acquisition strategies that aligned with observations, uncovering resource-dependent trade-offs between microbial growth rate and efficiency. For instance, inherently slower-growing microorganisms, favoured by organic acid exudation at later plant growth stages, exhibited enhanced carbon use efficiency (yield) without sacrificing growth rate (power). This insight has implications for retaining plant root-derived carbon in soils and highlights the power of data-driven, trait-based approaches for improving microbial representation in biogeochemical models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The Influence of Visual Provenance Representations on Strategies in a Collaborative Hand-off Data Analysis Scenario

Conducting data analysis tasks rarely occur in isolation. Especially in intelligence analysis scenarios where different experts contribute knowledge to a shared understanding, members must communicate how insights develop to establish common ground among collaborators. The use of provenance to communicate analytic sensemaking carries promise by describing the interactions and summarizing the steps taken to reach insights. Yet, no universal guidelines exist for communicating provenance in different settings. Our work here focuses on the presentation of provenance information and the resulting conclusions reached and strategies used by new analysts. In an open-ended, 30-minute, textual exploration scenario, we qualitatively compare how adding different types of provenance information (specifically data coverage and interaction history) affects analysts' confidence in conclusions developed, propensity to repeat work, filtering of data, identification of relevant information, and typical investigation strategies. We see that data coverage (i.e., what was interacted with) provides provenance information without limiting individual investigation freedom. On the other hand, while interaction history (i.e., when something was interacted with) does not significantly encourage more mimicry, it does take more time to comfortably understand, as represented by less confident conclusions and less relevant information-gathering behaviors. In conclusion, our results contribute empirical data towards understanding how provenance summarizations can influence analysis behaviors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Testing the Delayed Gamma Capability in MCNP6

The mission of the Domestic Nuclear Detection Office is to quickly and reliably detect unauthorized attempts to import or transport special nuclear material for use against the United States. Developing detection equipment to meet this objective requires accurate simulation of both the detectable signature and detection mechanism. A delayed particle capability was initially added to MCNPX 2.6.A in 2005 to sample the radioactive fission product parents and emit decay particles resulting from the decay chain. To meet the objectives of detection scenario modeling, the capability was designed to sample a particular time for emitting particular multiplicity of a particular energy. Because the sampling process of selecting both time and energy is interdependent, to linearize the time and emission sampling, atom densities are computed at several discrete time steps, and the time-integrated production is computed by multiplying the atom density by the decay constant and time step size to produce a cumulative distribution function for sampling the emission time, energy, and multiplicity. The delayed particle capability was initially given a time-bin structure to help reasonably reproduce, from a qualitative sense, a fission benchmark by Beddingfield, which examined the delayed gamma emission. This original benchmark was only qualitative and did not contain the magnitudes of the actual measured data but did contain relative graphical representation of the spectra. A better benchmark with measured data was later provided by Hunt, Mozin, Reedy, Selpel, and Tobin at the Idaho Accelerator Center; however, because of the complexity of the benchmark setup, sizable systematic errors were expected in the modeling, and initial results compared to MCNPX 2.7.0 showed errors outside of statistical fluctuation. Presented in this paper is a more simplified approach to benchmarking, utilizing closed form analytic solutions to the granddaughter equations for particular sets of decay systems. We examine five different decay chains (two-stage decay to stable) and show the predictability of the MCNP6 delayed gamma feature. Results do show that while the default delayed gamma calculations available in the MCNP6 1.0 release can give accurate results for some isotopes (e.g., 137 Ba), the percent differences between the closed form analytic solutions and the MCNP6 calculations were often >40% ( 28 Mg, 28 Al, 42 K, 47 Ca, 47 Sc, 60 Co). With the MCNP6 1.1 Beta release, the tenth entry on the DBCN card allows improved calculation within <5% as compared to the closed form analytic solutions for immediate parent emissions and transient equilibrium systems. While the tenth entry on the DBCN card for MCNP6 1.1 gives much better results for transient equilibrium systems and parent emissions in general, it does little to improve daughter emissions of secular equilibrium systems. Finally, hypotheses were presented as to why daughter emissions of secular equilibrium systems might be mispredicted in some cases and not in others.

42 ENGINEERING↗
DOE OSTI2025

ICAT: The Interactive Corpus Analysis Tool

The Interactive Corpus Analysis Tool (ICAT) is a Python library for creating dashboards to explore textual datasets and build simple binary classification models to help filter through them and focus on entries of interest. This tool uses a form of interactive machine learning (IML), a paradigm of “machine teaching” (Simard et al., 2017) that sits at the intersection of the fields of human computer interaction (HCI), visual analytics, and machine learning. The intent of ICAT is to allow subject matter experts (SME) with limited to no experience in machine learning to benefit from an iterative human-in-the-loop (HITL) approach to building their own model without needing to understand the details of the underlying algorithm. This interactivity is achieved by allowing the user to create features, label data points, and visually manipulate a representation of the features to manually cluster and investigate data, while a model is trained on the fly based on these actions. ICAT is built on top of the Panel (Holoviz, 2018) library, using a combination of Vega, a custom IPyWidget using D3, and ipyvuetify, and is intended to be used inside of a Jupyter environment.

Martindale, Nathan [Oak Ridge National Laboratory ↗
NASA NTRSDate not supplied

Content and Representation of Information Needed to Support Time-Constrained Problem Solving

NASA’s current mission-operations paradigm originated with Project Mercury and endured with minimum evolution through the Apollo Program, Space Shuttle Program, and ISS missions. At its foundation is a near-complete real-time dependence on a ground team to manage the combined state of the mission, vehicle, and crew. Utilizing many engineers and operators with broad and deep expertise; large, distributed datasets including extensive telemetry; and expansive analytical and computing power, this ground team has served as the safety net for crewed spaceflight missions over the past 60 years. This approach must change to address challenges associated with missions beyond low Earth orbit (BLEO), including infrequent resupply, reduced ability to evacuate, and delayed communications that prohibit real-time operational support. We anticipate that a necessary part of this change will be increased independence for the crew, as roles and responsibilities traditionally performed by ground teams move on board the vehicle. While many risks are associated with Earth-independent operations, one particular concern is ensuring that the crew will have adequate onboard support to perform urgent problem solving when communication with the ground is delayed or intermittent. A key resource that enables the ground team to respond to anomalies quickly and effectively is the extraordinary expertise and experience it possesses. It is comprised of 80+ experts on at any given time, with a combined 600+ years of system-specific experience across 22 unique console disciplines. A small crew will face the unprecedented challenge of independently responding to anomalies that have historically been handled by a team 20 times their size. Another important resource upon which the ground heavily relies to support procedure execution and anomaly response is data. The amount of telemetry data that each flight controller monitors is extensive. In addition, as the ground team works to further assess impacts, trouble shoot, identify workarounds, and oversee procedure execution, it accesses and synthesizes engineering and procedure information, as well as system build, test, and configuration documentation. It is not feasible nor useful to put all these data onboard as crews become more Earth independent. Each member of a small Mars mission small crew will have multiple roles beyond monitoring telemetry and data gathering, and multiple roles within anomaly resolution processes, thereby limiting their capacity for copious amounts of information. Moreover, while access is necessary, it alone is insufficient. Information will need to be compiled, refined, and represented appropriately to support the crew’s reduced attention and expertise. This work seeks to understand the content and representation of information needed to support time-constrained problem solving and decision making by the crew without real-time ground support. To build this understanding, we first surveyed the literature, focusing on how expert problem solvers construct and manipulate their mental models. Next, we interviewed expert problem solvers in spaceflight and analogous domains and surveyed industry solutions for data presentation. Finally, we analyzed current spaceflight operations by investigating flight controller anomaly resolution processes during ISS training simulations and real operational events. These methods led to creating a problem-solving framework that details common themes and features of attending to, assessing, analyzing, and acting on problems in complex, time-constrained domains. Using this framework and the results of our analysis, we identified conceptual data representations needed for crew-led problem-solving. Preliminary onboard user interface concepts to meet identified needs will be presented.

anomaly response↗
DOE OSTI2023

A General Framework for Progressive Data Compression and Retrieval

In scientific simulations, observations, and experiments, the transfer of data to and from disk and across networks has become a major bottleneck for data analysis and visualization. Compression techniques have been employed to tackle this challenge, but traditional lossy methods often demand conservative error tolerances to meet the numerical accuracy requirements of both anticipated and unknown data analysis tasks. Progressive data compression and retrieval has emerged as a promising solution, where each analysis task dictates its own accuracy needs. However, few analysis algorithms inherently support progressive data processing, and adapting compression techniques, file formats, client/server frameworks, and APIs to support progressivity can be challenging. Here, this paper presents a framework that enables progressive-precision data queries for any data compressor or numerical representation. Our strategy hinges on a multi-component representation that successively reduces the error between the original and compressed field, allowing each field in the progressive sequence to be expressed as a partial sum of components. We have implemented this approach with four established scientific data compressors and assessed its effectiveness using real-world data sets from the SDRBench collection. The results show that our framework competes in accuracy with the standalone compressors it is based upon. Additionally, (de)compression time is proportional to the number of components requested by the user. Finally, our framework allows for fully lossless compression using lossy compressors when a sufficient number of components are employed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

MultiMatTest, Version 1.0

MultiMatTest is a demonstration code to support a talk and paper titled A Comparative Study of Multi-material Data Structures for Computational Physics Applications. The application times basic operations for different representations of multi-material data structures.

Robey, RobertW.↗
NASA NTRS1996

Marching Cubes in Cylindrical and Spherical Coordinates

Isosurface extraction is a common analysis and visualization technique for three-dimensional scalar data. Marching Cubes is the most commonly-used algorithm for finding polygonal representations of isosurfaces in such data. We extend Marching Cubes to produce geometry for data sets that lie in spherical and cylindrical coordinate systems as well as show the steps for derivation of transformations for other coordinate systems.

techniques marching cubes isosurfaces coordinate s↗