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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
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

TEACHING AN OLD ACCELERATOR NEW TRICKS

The Argonne Tandem Linac Accelerator System (ATLAS) has been a National User Facility since 1985. In that time, many of the systems that help operators retrieve, modify, and store beamline parameters have not kept pace with the advancement of technology. Development of a new method of storing and retrieving beamline parameters resulted in the testing and installation of a time-series database as a potential replacement for the traditional relational database. InfluxDB was selected due to its self-hosted Open-Source version availability as well as the simplicity of installation and setup. A program was written to periodically gather all accelerator parameters in the control system and store them in the time-series database. This resulted in over 13,000 distinct data points, captured at 5-minute intervals. A second test captured 35 channels on a 1-minute cadence. Graphing of the captured data is being done on Grafana, an Open-Source version is available that co-exists well with InfluxDB as the back-end. Grafana made visualizing the data simple and flexible. The testing has allowed for the use of modern graphing tools to generate new insights into operating the accelerator, as well as opened the door to building large data sets suitable for Artificial Intelligence and Machine Learning applications.

Novak, D.↗
DOE OSTI2025

I Can’t Read All That! Improving the Usability of Semantic Models Using Concise, Ontology-Agnostic, Building-Specific Schemas

Semantic ontologies have enabled the creation of formalized, machine-readable descriptions of heterogenous building systems by providing dictionaries of well defined concepts that can be applied to model them. Within a semantic model of a particular building, a subset of an ontology's concepts may be applied in different ways to represent a particular perspective of the building's systems. How the concepts were applied can only be understood by examining the large amount of instance data within a semantic model, which leads to usability challenges. We propose a concise, ontology-agnostic method for defining building-specific schema (b-schema) graphs that summarize the structure and content of a semantic model. This approach provides a queryable and concise representation of the model's contents, separate from the instance data within a model, that can mitigate the challenges posed by the size and complexity of semantic models in processes such as visualization, querying, validation, and the use of large language models (LLMs). We validate our approach on semantic models based on the Brick and ASHRAE S223 ontologies. Results demonstrate that b-schemas significantly reduce the complexity of visual interpretation, accelerate SPARQL queries and SHACL validation, and improve LLM-based knowledge graph question answering.

Paul, Lazlo [Lawrence Berkeley National Laboratory↗
DOE OSTI2025

Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs

Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. Here, in this study, we report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical properties of core–shell upconverting nanoparticles (UCNPs). UCNPs, which have applications in fields such as biosensing, super-resolution microscopy and three-dimensional printing, can emit visible and ultraviolet light from near-infrared excitations. We report a large-scale dataset of UCNP emission spectra based on accurate but expensive kinetic Monte Carlo simulations (N > 6,000) and use these data to train a heterogeneous graph neural network using a physically motivated representation of UCNP nanostructure. Applying gradient-based optimization on the trained graph neural network, we identify structures with 6.5× higher predicted emission under 800-nm illumination than any UCNP in our training set. Our work reveals design principles for UCNP heterostructures and presents a roadmap for DL-based inverse design of nanomaterials.

Sivonxay, Eric [Lawrence Berkeley National Laborat↗
DOE OSTI2025

Predicting Large‐Scale Systematic Missing Pipe Attributes in Water Distribution Networks

Water distribution network (WDN) models are an essential tool used by water utilities for hydraulic analysis. Unfortunately, missing data and insufficient resources often make creating and maintaining these models unfeasible. Existing methods to address missing pipe properties, like sequential imputation for missing values and reconstruction using graph metrics, are designed to accommodate random patterns of missing information and require a significant percentage of the system's attributes to be known. However, these data completeness assumptions do not always align with real‐world scenarios where large sections of the WDN model have missing data. To address this challenge, this study proposes a data‐driven approach for estimating pipe diameter when considering different spatial patterns and degrees of data completeness (i.e., 0%–90%). Using data from 16 WDNs in Kentucky, this study compares the use of machine learning (ML) using topological and geospatial features against an existing deterministic approach. Results demonstrate that WDN models with pipe diameters predicted by the proposed ML method had comparable hydraulic performance to the ground truth models. Moreover, results showed that ML method performance varies between WDNs of differing topological classification. Insights from this study help advance the ability to leverage partial data to create and maintain WDN models amid uncertainty and inadequate resources.

Poff, Jason W. [Oregon State Univ., Corvallis, OR ↗
DOE OSTI2025

Graph-Based Prediction of Spatio-Temporal Vaccine Hesitancy From Insurance Claims Data

Growing vaccine hesitancy is contributing to the decline in immunization rates for highly contagious, vaccine-preventable childhood diseases. Therefore, there has been a significant interest in understanding how hesitancy is spreading at higher spatio-temporal resolutions, enabling more targeted interventions. Motivated by this, we study the problem of prediction of vaccine hesitancy at the ZIP Code level, referred to as the VaxHesitancy problem. A significant challenge for this problem is the lack of high-resolution data that indicates hesitancy. Here, we develop a hybrid VaxHesSTL framework that combines a Graph Neural Network (GNN) and a Recurrent Neural Network (RNN) to address the VaxHesitancy problem. The GNN uses a ZIP Code-level network to capture spatial signals from neighboring areas, while the RNN models the temporal dynamics present in the data. We train and evaluate VaxHesSTL using a large dataset, namely the All-Payer Claims Databases (APCD), for Virginia, consisting of insurance claims from over five million individuals for six years. We find that an aggregated contact network or graph, developed from a detailed activity-based population network, plays an important role in the performance of VaxHesSTL, compared to graph models based solely on spatial proximity. Experiments demonstrate that VaxHesSTL outperforms a range of state-of-the-art baselines, which rely solely on historical time series data without accounting for spatial relationships. Since hesitancy data at higher spatial resolution is often unavailable or hard to get, we incorporate an active learning approach with our VaxHesSTL framework to optimize the training set without compromising the prediction performance. We find that hesitancy data for only 18% of ZIP Codes selected by active learning allows us to forecast hesitancy for all the ZIP Codes in the Virginia.

60 APPLIED LIFE SCIENCES↗
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↗
DOE OSTI2021

Domain knowledge-informed, process-mapping AI graph for designing Fe-based alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Continuous improvement in efficiency of a power plant relies on designing materials for use at increasingly higher temperature and/or pressure, for 100,000s hours of operation. Due to complexity, non-linearity and high-dimensionality of the problem, traditional Machine Learning (ML) approaches require unreasonably large datasets for the data-driven model development. Science-based material and process engineering complements hard data with, sometimes soft and intuitive, empirical domain knowledge. Artificial Intelligence (AI) was used in this study to incorporate such knowledge into computational graph architecture (process-mimicking artificial neuron design, causal layer and graph structures, ensemble modeling of latent states) and learning procedures (variable transformation, fuzzy physics pre-training and freezing of deep layers, virtual microstructure representation, and adversarial multi-objective optimization). The first alloys design pathways suggested by the AI tool (pyroMind) passed a preliminary engineering review on soundness and transparency.</span>

Romanov, Vyacheslav↗
DOE OSTI2026

Search for a boosted Higgs boson decaying to bottom quark pairs in association with a W or Z boson in proton-proton collisions at $\sqrt{s}$ = 13TeV

A search is conducted for standard model Higgs bosons with large transverse momentum ($p_\mathrm{T}$) decaying to bottom quark pairs and produced in association with a hadronically decaying W or Z boson at the LHC. The result is based on a dataset of proton-proton collisions at a center-of-mass energy of 13 TeV collected with the CMS detector in 2016$-$2018, corresponding to an integrated luminosity of 138 fb$^{-1}$. Boosted Higgs, W, and Z boson decays are reconstructed using large-radius jets with $p_\mathrm{T}$$\gt$ 450 GeV and identified with heavy-flavor classifiers based on a graph convolutional neural network. The observed signal strength relative to the standard model expectation is $μ$ = 0.72 $^{+0.75}_{-0.71}$ including statistical and systematic uncertainties.

CMS↗
DOE OSTI2021

The Utility in Conjoint Analysis as a Fast Expert Elicitation Technique

This paper presents an interface and analysis technique for quickly conducting expert elicitation with the goal of determining entity importance. Our interface deploys a two-alternative choice experiment that is capable of representing knowledge graphs in an easy to interpret fashion for users with limited experience with knowledge graphs. Our analysis methodology takes advantage of conjoint analysis techniques and provides entity weights for many SMEs simultaneously. The results largely align with individual participant fits.

Conjoint Analysis, interface, Expert Elicitation, ↗
DOE OSTI2025

Chromatin structures from integrated AI and polymer physics model

The physical organization of the genome in three-dimensional space regulates many biological processes, including gene expression and cell differentiation. Three-dimensional characterization of genome structure is critical to understanding these biological processes. Direct experimental measurements of genome structure are challenging; computational models of chromatin structure are therefore necessary. We develop an approach that combines a particle-based chromatin polymer model, molecular simulation, and machine learning to efficiently and accurately estimate chromatin structure fromindirectmeasures of genome structure. More specifically, we introduce a new approach where the interaction parameters of the polymer model are extracted from experimental Hi-C data using a graph neural network (GNN). We train the GNN on simulated data from the underlying polymer model, avoiding the need for large quantities of experimental data. The resulting approach accurately estimates chromatin structures across all chromosomes and across several experimental cell lines despite being trained almost exclusively on simulated data. The proposed approach can be viewed as a general framework for combining physical modeling with machine learning, and it could be extended to integrate additional biological data modalities. Ultimately, we achieve accurate and high-throughput estimations of chromatin structure from Hi-C data, which will be necessary as experimental methodologies, such as single-cell Hi-C, improve.

Biochemistry & Molecular Biology↗
DOE OSTI2021

LA-R43S6-L1 Postshot Report [Slides]

The Ranchero LA-R43S6-L1 test (formerly referred to as LA-43S-L1. The R specifically designates it is a Ranchero device and the 6 indicates a 6” high explosive charge diameter in anticipation of using larger diameters in the future.) was conducted on 3/8/17 with good success. The experiment was the first test of a “Swooped” Ranchero flux compression generator (FCG), and the load for the test was an aluminum imploding liner. In addition to the swoop, the stator was anodized to provide an insulating layer instead of one or more layers of polyethylene as had been the case for all earlier Ranchero tests. Using the Firing point TA-39-88 capacitor bank, 3.5 MA was delivered to the FCG for the initial magnetic field, and 36.4 MA were delivered to the load having an initial inductance of 2.5 nH. Implosion speeds over 1.1 cm/us were recorded, which exceeds previous LANL solid liner experimental results. The test was diagnosed with 18 PDV channels, 12 of which recorded liner implosion data, and the other 6 of which tracked the FCG armature during flux compression. These armature expansion data recorded during flux compression are the first of their kind, and it was previously unknown, due to unknown effects of the SF 6 in the flux compression volume, whether or not the expansion could be recorded using the PDV technique. Post shot 2D MHD calculations employed a complete external circuit model, and an improved flux diffusion model not available prior to the test. Results from these simulations show very good agreement with the experimental result. Four PDV channels recorded the liner implosion viewed radially outward from the center of the liner. All four of these probes recorded implosion velocities greater that 1 cm/µs, with the cylindrical center displaced by ~2 mm from actual center. Four PDV channels looked at +10° angles from the CMU wall, and four looked at -10° angles. A glide plane interaction is shown moving toward the center of the liner in MHD calculations, and PDV probes provide confirmation. The high explosive (HE) in the LA-R43S6-L1 test was PBX 9501 which had to be glued together in many pieces, and the test was preceded by a camera test to verify that the PBX 9501 could be assembled with acceptable tolerance in glue joints to prevent severing the armature during expansion. The camera test verified an acceptable armature performance, and results are given in complete detail in a post shot report LA-UR-19-20124, and summarized here. This report provides complete detail of the considerable body of data obtained on the test and in the post shot calculations. It is prepared in Power Point for ease of preparation and future review. Shot documentation available in the LANL on-line library are included as references, and non-referenceable documents will be cited and stored in an LA- R43S6-L1 post shot folder stored on an M-6 shared drive. Fabrication drawings are also maintained in an M-6 shared drive and paper files are available from M-6 personnel. This report will be maintained as a PowerPoint document on the shared drive, as well, since included movies will play and graphs from Excel files retain information in the PowerPoint versions. PDF versions are required for clearance and are not to large to send by e-mail.

42 ENGINEERING↗
DOE OSTI2021

Position Papers for the ASCR Workshop on Cybersecurity and Privacy for Scientific Computing Ecosystems

At the request of the Department of Energy's (DOE) Office of Advanced Scientific Computing Research (ASCR), this program committee has been tasked with organizing a workshop to identify basic research needs in cybersecurity and privacy to better support DOE's science and energy mission. As part of the process, the program committee is soliciting community input in the form of position papers to help identify significant use cases, facility issues, and other barriers to enabling verifiably trustworthy computational science while preserving data confidentiality as appropriate for scientific workflows of interest to DOE. The program committee will review these position papers and based on the fit of their area of expertise and interest, selected contributors will have the opportunity to participate in the workshop currently planned as a virtual event November 3-5th, 2021. The thrust areas that will be explored by this workshop are the following: (1) Algorithms for secure, scalable, privacy-enhancing technologies and frameworks, including: Federated AI/ML, Differential privacy, Randomized algorithms, Adversarial modeling & simulation, Graph algorithms, and Formal methods; (2) Platforms to support the entire scientific-computing ecosystem, including edge computing for large-scale experiments, focusing on heterogeneous systems and distributed systems, including: Heterogeneous computing systems, Distributed computing systems, and Secure data architectures; and (3) Data workflows to allow agile use of data while preserving integrity and privacy, making the important properties verifiable either at runtime or post-computation, including: Integrity and provenance and Data management infrastructure. Topics that are out-of-scope for the workshop include discussing specific proposed solutions or areas that are clearly out of DOE's fundamental and applied-sciences mission scope, e.g., cryptography, enterprise security, and general-operations technology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Improving Variational Autoencoders for New Physics Detection at the LHC With Normalizing Flows

We investigate how to improve new physics detection strategies exploiting variational autoencoders and normalizing flows for anomaly detection at the Large Hadron Collider. As a working example, we consider the DarkMachines challenge dataset. We show how different design choices (e.g., event representations, anomaly score definitions, network architectures) affect the result on specific benchmark new physics models. Once a baseline is established, we discuss how to improve the anomaly detection accuracy by exploiting normalizing flow layers in the latent space of the variational autoencoder.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

VISILIENCE: An Interactive Visualization Framework for Resilience Analysis using Control-Flow Graph

Soft errors have become one of the major concerns for the error resilience of HPC applications, as those errors can cause HPC applications to generate serious outcomes such as Silent Data Corruptions (SDCs). A large body of approaches has been proposed to analyze the resilience of HPC applications. However, existing studies rarely address the challenges of the analysis result perception. Specifically, resilience analysis techniques often produce a massive volume of unstructured data, making it difficult for programmers to conduct the resilience analysis due to non-intuitive raw data. Furthermore, different analysis models produce diverse results with multiple levels of details, which may create hurdles to compare and explore the resilience of HPC program execution. To this end, we present VISILIENCE, an interactive VISual resILIENCE analysis framework to allow programmers to facilitate the resilience analysis of HPC applications. In particular, VISILIENCE leverages an effective visualization approach Control Flow Graph (CFG) to present a function execution. In addition, three widely-used models for resilience analysis (i.e., Y-Branch, IPAS, and TRIDENT) are seamlessly embedded into the framework for resilience analysis and result comparison. Multiple case studies have been conducted to demonstrate the effectiveness of our proposed framework VISILIENCE.

Jiang, Hailong↗
DOE OSTI2022

A comparison of neural network architectures for data-driven reduced-order modeling

The popularity of deep convolutional autoencoders (CAEs) has engendered new and effective reduced-order models (ROMs) for the simulation of large-scale dynamical systems. Despite this, it is still unknown whether deep CAEs provide superior performance over established linear techniques or other network-based methods in all modeling scenarios. To elucidate this, the effect of autoencoder architecture on its associated ROM is studied through the comparison of deep CAEs against two alternatives: a simple fully connected autoencoder, and a novel graph convolutional autoencoder. Through benchmark experiments, it is shown that the superior autoencoder architecture for a given ROM application is highly dependent on the size of the latent space and the structure of the snapshot data, with the proposed architecture demonstrating benefits on data with irregular connectivity when the latent space is sufficiently large.

42 ENGINEERING↗
DOE OSTI2025

Capturing Historic Reliability Performance Through Graph Databases: A Model Based System Engineering Approach

With the goal of improving the performance and reliability of high dependable technological systems such as nuclear power plants, advanced monitoring and health management systems are employed to inform system engineers on observed degradation processes and anomalous behaviors of assets and components. This information is captured in the form of large amount of data which can be heterogenous in nature (e.g., numeric, textual). Such large data availability poses challenges when system engineers are required to parse and analyze them in order to track historic reliability performance of assets and components. This paper tackles directly this challenge by providing means to organize data in the form of a graph: a knowledge graph. The presented approach distinguish itself from current knowledge graph-based methods by the fact that model-based system engineering (MBSE) models are used to “put data into context”. In particular, MBSE models are used as skeleton of a knowledge graph; numeric and textual data elements, once processed, are associated to MBSE model elements. Thus, a knowledge graph captures both system architecture (though MBSE models) and health/performance data. Such feature opens the door to new data analytics methods designed to identify causal relations between observed phenomena.

97 - MATHEMATICS AND COMPUTING↗