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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SU-F-J-97: A Joint Registration and Segmentation Approach for Large Bladder Deformations in Adaptive Radiotherapy

Purpose: To improve results of deformable image registration (DIR) in adaptive radiotherapy for large bladder deformations in CT/CBCT pelvis imaging. Methods: A variational multi-modal DIR algorithm is incorporated in a joint iterative scheme, alternating between segmentation based bladder matching and registration. Using an initial DIR to propagate the bladder contour to the CBCT, in a segmentation step the contour is improved by discrete image gradient sampling along all surface normals and adapting the delineation to match the location of each maximum (with a search range of +−5/2mm at the superior/inferior bladder side and step size of 0.5mm). An additional graph-cut based constraint limits the maximum difference between neighboring points. This improved contour is utilized in a subsequent DIR with a surface matching constraint. By calculating an euclidean distance map of the improved contour surface, the new constraint enforces the DIR to map each point of the original contour onto the improved contour. The resulting deformation is then used as a starting guess to compute a deformation update, which can again be used for the next segmentation step. The result is a dense deformation, able to capture much larger bladder deformations. The new method is evaluated on ten CT/CBCT male pelvis datasets, calculating Dice similarity coefficients (DSC) between the final propagated bladder contour and a manually delineated gold standard on the CBCT image. Results: Over all ten cases, an average DSC of 0.93±0.03 is achieved on the bladder. Compared with the initial DIR (0.88±0.05), the DSC is equal (2 cases) or improved (8 cases). Additionally, DSC accuracy of femoral bones (0.94±0.02) was not affected. Conclusion: The new approach shows that using the presented alternating segmentation/registration approach, the results of bladder DIR in the pelvis region can be greatly improved, especially for cases with large variations in bladder volume. Fraunhofer MEVIS received funding from a research grant by Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Topological structure of complex predictions

Abstract Current complex prediction models are the result of fitting deep neural networks, graph convolutional networks or transducers to a set of training data. A key challenge with these models is that they are highly parameterized, which makes describing and interpreting the prediction strategies difficult. We use topological data analysis to transform these complex prediction models into a simplified topological view of the prediction landscape. The result is a map of the predictions that enables inspection of the model results with more specificity than dimensionality-reduction methods such as tSNE and UMAP. The methods scale up to large datasets across different domains. We present a case study of a transformer-based model previously designed to predict expression levels of a piece of DNA in thousands of genomic tracks. When the model is used to study mutations in the BRCA1 gene, our topological analysis shows that it is sensitive to the location of a mutation and the exon structure of BRCA1 in ways that cannot be found with tools based on dimensionality reduction. Moreover, the topological framework offers multiple ways to inspect results, including an error estimate that is more accurate than model uncertainty. Further studies show how these ideas produce useful results in graph-based learning and image classification.

Computer Science↗
DOE OSTI2024

Scalable Tensor Methods for Nonuniform Hypergraphs

While multilinear algebra appears natural for studying the multiway interactions modeled by hypergraphs, tensor methods for general hypergraphs have been stymied by theoretical and practical barriers. A recently proposed adjacency tensor is applicable to nonuniform hypergraphs, but is prohibitively costly to form and analyze in practice. We develop tensor times same vector (TTSV) algorithms for this tensor which improve complexity from $O(n^r)$ to a low-degree polynomial in $r$, where $n$ is the number of vertices and $r$ is the maximum hyperedge size. Our algorithms are implicit, avoiding formation of the order $r$ adjacency tensor. Here, we demonstrate the flexibility and utility of our approach in practice by developing tensor-based hypergraph centrality and clustering algorithms. We also show these tensor measures offer complementary information to analogous graph-reduction approaches on data, and are also able to detect higher-order structure that many existing matrix-based approaches provably cannot.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Quantifying the atomistic free-volume morphology of materials with graph theory

Here, we introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage workflow, by which spheres are iteratively grown inside of voxels, and ultimately converted to planar graphs, which are then characterized via a graph-based order parameter. Our approach is computationally efficient, physically intuitive, and universally transferable to any material system. Validation of our methodology is performed on several sets of materials problems: (1) classification of unique free volumes in various crystal phases, (2) autonomous detection and classification of complex surface defects during epitaxial growth simulations, (3) characterization of free volume defects in metals/alloys, and (4) quantification of the spatio-temporal behavior of nano-scale free volume morphologies as a function of both temperature and free-volume size. Our method accurately identifies and characterizes unique free volumes over a multitude of systems and length scales, indicating its potential for future use in understanding the relationship between free volume morphology and material properties under both static and dynamic conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Optimization, Inference and Learning for Advanced Networks

This piece of software aims at providing an implementation of methods to perform efficient optimization, probabilistic inference and model selection and learning for various type of networked systems. The software contains a suite of methods and functions that: 1) perform probabilistic inference and random sampling on networked models 2) select or learn networked models from data 3) solve optimization tasks with a networked structure Network models that are supported by these features include, but are not limited to, factor graphs and Markov random fields such as Ising models, Potts models, p-spins models, Gaussian random fields and restricted Boltzmann machine.

Hijazi, Hassan↗
DOE OSTI2015

Validation and quantification of uncertainty in coupled climate models using network analysis

We developed a fast, robust and scalable methodology to examine, quantify, and visualize climate patterns and their relationships. It is based on a set of notions, algorithms and metrics used in the study of graphs, referred to as complex network analysis. This approach can be applied to explain known climate phenomena in terms of an underlying network structure and to uncover regional and global linkages in the climate system, while comparing general circulation models outputs with observations. The proposed method is based on a two-layer network representation, and is substantially new within the available network methodologies developed for climate studies. At the first layer, gridded climate data are used to identify ‘‘areas’’, i.e., geographical regions that are highly homogeneous in terms of the given climate variable. At the second layer, the identified areas are interconnected with links of varying strength, forming a global climate network. The robustness of the method (i.e. the ability to separate between topological distinct fields, while identifying correctly similarities) has been extensively tested. It has been proved that it provides a reliable, fast framework for comparing and ranking the ability of climate models of reproducing observed climate patterns and their connectivity. We further developed the methodology to account for lags in the connectivity between climate patterns and refined our area identification algorithm to account for autocorrelation in the data. The new methodology based on complex network analysis has been applied to state-of-the-art climate model simulations that participated to the last IPCC (International Panel for Climate Change) assessment to verify their performances, quantify uncertainties, and uncover changes in global linkages between past and future projections. Network properties of modeled sea surface temperature and rainfall over 1956–2005 have been constrained towards observations or reanalysis data sets, and their differences quantified using two metrics. Projected changes from 2051 to 2300 under the scenario with the highest representative and extended concentration pathways (RCP8.5 and ECP8.5) have then been determined. The network of models capable of reproducing well major climate modes in the recent past, changes little during this century. In contrast, among those models the uncertainties in the projections after 2100 remain substantial, and primarily associated with divergences in the representation of the modes of variability, particularly of the El Niño Southern Oscillation (ENSO), and their connectivity, and therefore with their intrinsic predictability, more so than with differences in the mean state evolution. Additionally, we evaluated the relation between the size and the ‘strength’ of the area identified by the network analysis as corresponding to ENSO noting that only a small subset of models can reproduce realistically the observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Phase-based x-ray scattering—A possible method to detect cancer cells in a very early stage

Purpose: This theoretical work contains a detailed investigation of the potential and sensitivity of phase-based x-ray scattering for cancer detection in biopsies if cancer is in a very early stage of development. Methods: Cancer cells in their early stage of development differ from healthy ones mainly due to their faster growing cell nuclei and the enlargement of their densities. This growth is accompanied by an altered nucleus–plasma relation for the benefit of the cell nuclei, that changes the physical properties especially the index of refraction of the cell and the one of the cell nuclei. Interaction of radiation with matter is known to be highly sensitive to small changes of the index of refraction of matter; therefore a detection of such changes of volume and density of cell nuclei by means of high angular resolved phase-based scattering of x rays might provide a technique to distinguish malignant cells from healthy ones ifthe cell–cell nucleus system is considered as a coherent phase shifting object. Then one can observe from a thin biopsy which represents a monolayer of cells (no multiple scattering) that phase-based x-ray scattering curves from healthy cells differ from those of cancer cells in their early stage of development. Results: Detailed calculations of x-ray scattering patterns from healthy and cancer cell nuclei yield graphs and numbers with which one can distinguish healthy cells from cancer ones, taking into account that both kinds of cells occur in a tissue within a range of size and density. One important result is the role and the influence of the (lateral) coherence width of the radiation on the scattering curves and the sensitivity of phase-based scattering for cancer detection. A major result is that a larger coherence width yields a larger sensitivity for cancer detection. Further import results are calculated limits for critical sizes and densities of cell nuclei in order to attribute the investigated tissue to be healthy or diseased. Conclusions: With this proposed method it should be in principle possible to detect cancer cells in apparently healthy tissues in biopsies and/or in samples of the far border region of abscised or excised tissues. Thus this method could support established methods in diagnostics of cancer-suspicious samples.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Poster — Thur Eve — 70: Automatic lung bronchial and vessel bifurcations detection algorithm for deformable image registration assessment

Purpose: To investigate an automatic bronchial and vessel bifurcations detection algorithm for deformable image registration (DIR) assessment to improve lung cancer radiation treatment. Methods: 4DCT datasets were acquired and exported to Varian treatment planning system (TPS) EclipseTM for contouring. The lungs TPS contour was used as the prior shape for a segmentation algorithm based on hierarchical surface deformation that identifies the deformed lungs volumes of the 10 breathing phases. Hounsfield unit (HU) threshold filter was applied within the segmented lung volumes to identify blood vessels and airways. Segmented blood vessels and airways were skeletonised using a hierarchical curve-skeleton algorithm based on a generalized potential field approach. A graph representation of the computed skeleton was generated to assign one of three labels to each node: the termination node, the continuation node or the branching node. Results: 320 ± 51 bifurcations were detected in the right lung of a patient for the 10 breathing phases. The bifurcations were visually analyzed. 92 ± 10 bifurcations were found in the upper half of the lung and 228 ± 45 bifurcations were found in the lower half of the lung. Discrepancies between ten vessel trees were mainly ascribed to large deformation and in regions where the HU varies. Conclusions: We established an automatic method for DIR assessment using the morphological information of the patient anatomy. This approach allows a description of the lung's internal structure movement, which is needed to validate the DIR deformation fields for accurate 4D cancer treatment planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Designing alternative fuels for advanced compression ignition engines necessitates a predictive model for cetane number (CN). In this study, the physics-informed graph neural networks are introduced for a reliable CN prediction by considering molecular features pertinent to the physical properties of molecules that affect CN. The reliability of measured data is another key factor to consider for improving the predictive model. Various experimental instruments for measuring CN exist, including standard and non-standard methods. In this regard, a systematic data quality analysis was carried out for the total 630 CNs collected from literature and new measurements in this study using Advanced Fuel Ignition Delay Analyzer (AFIDA). The results from this data curation process were reflected in the model by imposing lower sample weights on the data coming from less reliable measurement techniques. This approach effectively maximized the prediction accuracy while incorporating data from all available sources. Using the sample weights decreased the mean absolute error (MAE) up to 0.8 CN units. The accuracy was also improved by introducing the CN-related physical properties (the number of hydrogen bond donors and acceptors); the test set MAE is 5.74 and 7.01 for the model with and without such properties, respectively. Investigating molecular structural effects on CN was also carried out to gain chemical insights into factors used to design new fuel candidates. The dimensionality reduction analysis of feature vectors showed a clear clustering in terms of functional groups and CN and the structural effect derived from the model was consistent with the physicochemical insights. Finally, this physics-informed model and data curation would be helpful for accurate CN prediction and inform rational fuel design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

AMG Preconditioners based on parallel hybrid coarsening and multi-objective graph matching

We describe preliminary results from a multi-objective graph matching algorithm, in the coarsening step of an aggregation-based Algebraic MultiGrid (AMG) preconditioner, for solving large and sparse linear systems of equations on high-end parallel computers. We have two objectives. First, we wish to improve the convergence behavior of the AMG method when applied to highly anisotropic problems. Second, we wish to extend the parallel package \texttt{PSCToolkit} to exploit multi-threaded parallelism at the node level on multi-core processors. Our matching proposal balances the need to simultaneously compute high weights and large cardinalities by a new formulation of the weighted matching problem combining both these objectives using a parameter $\lambda$. We compute the matching by a parallel $2/3-\varepsilon$-approximation algorithm for maximum weight matchings. Results with the new matching algorithm show that for a suitable choice of the parameter $\lambda$ we compute effective preconditioners in the presence of anisotropy, i.e., smaller solve times, setup times, iterations counts, and operator complexity.

D'Ambra, Pasqua↗
DOE OSTI2023

Learning to Predict and Improve Build Successes in Package Ecosystems

Software has become increasingly complex, with a typical application depending on tens or hundreds of packages. Finding compatible versions and build configurations of these packages is challenging. This paper presents a method to learn the likelihood of software build success, and techniques for leveraging this information to guide dependency solvers to better software configurations. We leverage the heavily parameterized package recipes from the Spack package manager to produce a training data set of builds, and we use Graph Neural Networks to learn whether a given package configuration will build successfully or not. We apply our tool to the U.S. Exascale Computing Project’s software stack. We demonstrate its effectiveness in predicting whether a given package will build successfully. We show that our technique can be used to improve the solutions generated by dependency solvers, reducing the need for developers to find working builds by trial and error.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Network protection system using linkographs

A method and apparatus for managing an attack on a computer system. A computer identifies actions taken by an adversary in the computer system and links connecting the actions over time using an ontology defining linking rules for linking the actions over time. The computer creates a graph of the actions with the links connecting the actions over time. The graph shows a number of patterns of behavior for the adversary. The computer then identifies a protective action to take with respect to the computer system using the graph of the actions taken by the adversary.

Zage, David John↗
DOE OSTI2016

Communication: Distinguishing between short-time non-Fickian diffusion and long-time Fickian diffusion for a random walk on a crowded lattice

The motion of cells and molecules through biological environments is often hindered by the presence of other cells and molecules. A common approach to modeling this kind of hindered transport is to examine the mean squared displacement (MSD) of a motile tracer particle in a lattice-based stochastic random walk in which some lattice sites are occupied by obstacles. Unfortunately, stochastic models can be computationally expensive to analyze because we must average over a large ensemble of identically prepared realizations to obtain meaningful results. To overcome this limitation we describe an exact method for analyzing a lattice-based model of the motion of an agent moving through a crowded environment. Using our approach we calculate the exact MSD of the motile agent. Our analysis confirms the existence of a transition period where, at first, the MSD does not follow a power law with time. However, after a sufficiently long period of time, the MSD increases in proportion to time. This latter phase corresponds to Fickian diffusion with a reduced diffusivity owing to the presence of the obstacles. Our main result is to provide a mathematically motivated, reproducible, and objective estimate of the amount of time required for the transport to become Fickian. Our new method to calculate this crossover time does not rely on stochastic simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Graph-Net with Node Embeddings to Detect False Data Injection Attacks in Photovoltaic Systems

Distributed energy resources (DER) contribute to the operational stability of the larger power grid both at utility-scale as well as commercial and residential scales in aggregated forms. These DER in-turn are susceptible to increasing cyber threats. An adversary can plug into the same local network that a field photovoltaic (PV) system uses to interconnect its data loggers and inverters and manipulate certain measurements collected from the network or trick existing irradiance and inverter readings through false data injection attacks (FDIA). Control routines that rely on these measurements can propagate the false data, impacting critical decisions that result in a suboptimal operation or even cause intentional harm leading to inverter-tripping or unscheduled loads that need to be shed. To detect FDIA in PV systems, the paper introduces an attention-based graph neural network with node embeddings and applied it to a simple prototypical DC-coupled microgrid with PV, energy storage, and load. The algorithm shows a detection accuracy of up to 98.95%. The proposed FDIA detection technique will provide micro-grid operators with an effective method to safeguard their systems, guaranteeing the secure and reliable operation.

Parvez, Imtiaz [Utah Valley University]↗
DOE OSTI2021

GEDet: Detecting Erroneous Nodes with A Few Examples

Detecting nodes with erroneous values in real-world graphs re- mains challenging due to the lack of examples and various error scenarios. We demonstrate GEDet, an error detection engine that can detect erroneous nodes in graphs with a few examples. The GEDet framework tackles error detection as a few-shot node classification problem. We invite the attendees to experience the following unique features. (1) Few-shot detection. Users only need to provide a few examples of erroneous nodes to perform error detection with GEDet. GEDet achieves desirable accuracy with (a) a graph augmentation module, which automatically generates synthetic examples to learn the classifier, and (b) an adversarial detection module, which improves classifiers to better distinguish erroneous nodes from both cleaned nodes and synthetic examples. We show that GEDet significantly improves the state-of-the-art error detection methods. (2) Diverse error scenarios. GEDet profiles data errors with a built-in library of transformation functions from correct values to errors. Users can also easily “plug in” new error types or examples. (3) User-centric detection. GEDet supports (a) an active learning mode to engage users to verify detected results, and adapts the error detection process accordingly; and (b) visual interfaces to interpret and track detected errors.

Guan, Sheng↗
DOE OSTI2019

Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure

Trotter–Suzuki decompositions are frequently used in the quantum simulation of quantum chemistry. They transform the evolution operator into a form implementable on a quantum device, while incurring an error—the Trotter error. The Trotter error can be made arbitrarily small by increasing the Trotter number. However, this increases the length of the quantum circuits required, which may be impractical. It is therefore desirable to find methods of reducing the Trotter error through alternate means. The Trotter error is dependent on the order in which individual term unitaries are applied. Due to the factorial growth in the number of possible orderings with respect to the number of terms, finding an optimal strategy for ordering Trotter sequences is difficult. In this paper, we propose three ordering strategies, and assess their impact on the Trotter error incurred. Initially, we exhaustively examine the possible orderings for molecular hydrogen in a STO-3G basis. We demonstrate how the optimal ordering scheme depends on the compatibility graph of the Hamiltonian, and show how it varies with increasing bond length. We then use 44 molecular Hamiltonians to evaluate two strategies based on coloring their incompatibility graphs, while considering the properties of the obtained colorings. We find that the Trotter error for most systems involving heavy atoms, using a reference magnitude ordering, is less than 1 kcal/mol. Relative to this, the difference between ordering schemes can be substantial, being approximately on the order of millihartrees. The coloring-based ordering schemes are reasonably promising—particularly for systems involving heavy atoms—however further work is required to increase dependence on the magnitude of terms. Finally, we consider ordering strategies based on the norm of the Trotter error operator, including an iterative method for generating the new error operator terms added upon insertion of a term into an ordered Hamiltonian.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

The Component Slope Linear Model for Calculating Intensive Partial Molar Properties: Application to Waste Glasses and Aluminate Solutions - 13099

Partial molar properties are the changes occurring when the fraction of one component is varied while the fractions of all other component mole fractions change proportionally. They have many practical and theoretical applications in chemical thermodynamics. Partial molar properties of chemical mixtures are difficult to measure because the component mole fractions must sum to one, so a change in fraction of one component must be offset with a change in one or more other components. Given that more than one component fraction is changing at a time, it is difficult to assign a change in measured response to a change in a single component. In this study, the Component Slope Linear Model (CSLM), a model previously published in the statistics literature, is shown to have coefficients that correspond to the intensive partial molar properties. If a measured property is plotted against the mole fraction of a component while keeping the proportions of all other components constant, the slope at any given point on a graph of this curve is the partial molar property for that constituent. Actually plotting this graph has been used to determine partial molar properties for many years. The CSLM directly includes this slope in a model that predicts properties as a function of the component mole fractions. This model is demonstrated by applying it to the constant pressure heat capacity data from the NaOHNaAl(OH){sub 4}-H{sub 2}O system, a system that simplifies Hanford nuclear waste. The partial molar properties of H{sub 2}O, NaOH, and NaAl(OH){sub 4} are determined. The equivalence of the CSLM and the graphical method is verified by comparing results determined by the two methods. The CSLM model has been previously used to predict the liquidus temperature of spinel crystals precipitated from Hanford waste glass. Those model coefficients are re-interpreted here as the partial molar spinel liquidus temperature of the glass components. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Dynamic Factor Graphs: A New Wind Power Forecasting Approach

Wind energy production is characterized by high uncertainty due to the random nature of wind speed, which is weather dependent. Thus, in power systems with a significant penetration of wind generators, the problem of studying the impact of wind farms on the performance of these systems has to be considered in detail and requires the availability of accurate wind power forecasting methods. In addition, the time horizons to be taken into account as references for such studies are becoming more and more variable (from a few hours to a few days) due to the needs of liberalized electricity markets.

Silva, Cátia↗