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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

Trigger Detection for the sPHENIX Experiment via Bipartite Graph Networks with Set Transformer

Trigger (interesting events) detection is crucial to high-energy and nuclear physics experiments because it improves data acquisition efficiency. It also plays a vital role in facilitating the downstream offline data analysis process. The sPHENIX detector, located at the Relativistic Heavy Ion Collider in Brookhaven National Laboratory, is one of the largest nuclear physics experiments on a world scale and is optimized to detect physics processes involving charm and beauty quarks. Furthermore, these particles are produced in collisions involving two proton beams, two gold nuclei beams, or a combination of the two and give critical insights into the formation of the early universe. This paper presents a model architecture for trigger detection with geometric information from two fast silicon detectors. Transverse momentum is introduced as an intermediate feature from physics heuristics. We also prove its importance through our training experiments. Each event consists of tracks and can be viewed as a graph. A bipartite graph neural network is integrated with the attention mechanism to design a binary classification model. Compared with the state-of-the-art algorithm for trigger detection, our model is parsimonious and increases the accuracy and the AUC score by more than 15%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Reference-free structural variant detection in microbiomes via long-read co-assembly graphs

Motivation: The study of bacterial genome dynamics is vital for understanding the mechanisms underlying microbial adaptation, growth, and their impact on host phenotype. Structural variants (SVs), genomic alterations of 50 base pairs or more, play a pivotal role in driving evolutionary processes and maintaining genomic heterogeneity within bacterial populations. While SV detection in isolate genomes is relatively straightforward, metagenomes present broader challenges due to the absence of clear reference genomes and the presence of mixed strains. In response, our proposed method rhea, forgoes reference genomes and metagenome-assembled genomes (MAGs) by encompassing all metagenomic samples in a series (time or other metric) into a single co-assembly graph. The log fold change in graph coverage between successive samples is then calculated to call SVs that are thriving or declining. Results: We show rhea to outperform existing methods for SV and horizontal gene transfer (HGT) detection in two simulated mock metagenomes, particularly as the simulated reads diverge from reference genomes and an increase in strain diversity is incorporated. We additionally demonstrate use cases for rhea on series metagenomic data of environmental and fermented food microbiomes to detect specific sequence alterations between successive time and temperature samples, suggesting host advantage. Our approach leverages previous work in assembly graph structural and coverage patterns to provide versatility in studying SVs across diverse and poorly characterized microbial communities for more comprehensive insights into microbial gene flux.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Fast shared-memory streaming multilevel graph partitioning

In this report we show that a fast parallel graph partitioner can benefit many applications by reducing data transfers. The online methods for partitioning graphs have to be fast and they often rely on simple one-pass streaming algorithms, while the offline methods for partitioning graphs contain more involved algorithms and the most successful methods in this category belong to the multilevel approaches. In this work, we assess the feasibility of using streaming graph partitioning algorithms within the multilevel framework. Our end goal is to come up with a fast parallel offline multilevel partitioner that can produce competitive cutsize quality. We rely on a simple but fast and flexible streaming algorithm throughout the entire multilevel framework. This streaming algorithm serves multiple purposes in the partitioning process: a clustering algorithm in the coarsening, an effective algorithm for the initial partitioning, and a fast refinement algorithm in the uncoarsening. Its simple nature also lends itself easily for parallelization. The experiments on various graphs show that our approach is on the average up to 5.1x faster than the multi-threaded MeTiS, which comes at the expense of only 2x worse cutsize.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Continuous integration data-driven platform of industrial-scale subsurface storage for real-time analytics

This project helped address the growing need for efficient and scalable models to support geological carbon and energy storage, which are crucial for achieving net-zero emissions. Traditionally accurate high-fidelity numerical models have been used to simulate relevant storage processes under a handful of processes, however such models are computationally demanding, making uncertainty quantification impractical. Consequently, we first developed a machine learning framework, based on Graph Neural Operators (GNOs), to improving the accuracy of model predictions for a fixed computational budget. We then developed an Ensemble of Improved Neural Operators (ENO), which uses bagging and Monte Carlo dropout techniques, to further improve prediction accuracy. Lastly, we developed the way to explain progressive transfer learning methods to reduce the amount of training data and computational cost of training (i.e., reduce trainable parameters) when using our models for multiple storage sites. Our numerical investigation, which used real-world case studies, demonstrated that our framework can significantly improve the safety and efficiency of geological storage operations, with potential applications in other domains such as geothermal reservoirs and climate modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Combining protein sequences and structures with transformers and equivariant graph neural networks to predict protein function

Abstract Motivation Millions of protein sequences have been generated by numerous genome and transcriptome sequencing projects. However, experimentally determining the function of the proteins is still a time consuming, low-throughput, and expensive process, leading to a large protein sequence-function gap. Therefore, it is important to develop computational methods to accurately predict protein function to fill the gap. Even though many methods have been developed to use protein sequences as input to predict function, much fewer methods leverage protein structures in protein function prediction because there was lack of accurate protein structures for most proteins until recently. Results We developed TransFun—a method using a transformer-based protein language model and 3D-equivariant graph neural networks to distill information from both protein sequences and structures to predict protein function. It extracts feature embeddings from protein sequences using a pre-trained protein language model (ESM) via transfer learning and combines them with 3D structures of proteins predicted by AlphaFold2 through equivariant graph neural networks. Benchmarked on the CAFA3 test dataset and a new test dataset, TransFun outperforms several state-of-the-art methods, indicating that the language model and 3D-equivariant graph neural networks are effective methods to leverage protein sequences and structures to improve protein function prediction. Combining TransFun predictions and sequence similarity-based predictions can further increase prediction accuracy. Availability and implementation The source code of TransFun is available at https://github.com/jianlin-cheng/TransFun.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Resilience Assessment Framework For Electric Distribution Systems Performance Under Extreme Conditions

The devastating impact of extreme weather-related events is increasingly evident on power grids, especially on distribution grids. The severity of their potential impact calls for 1) developing a suitable resilience assessment framework to capture the system performance and 2) assessing relevant mitigative strategies to lessen the impact of such events. This paper proposes a framework to identify grid vulnerabilities using the energy-at-risk concept to select, disconnect and isolate grid portions due to a resilience event. The proposed framework mainly consists of two steps; i) processing the utility's available infrastructure, i.e., a network model, possible switching combinations, and outage information for those combinations, as a graph-based database, and ii) implementing a novel optimal switching algorithm leveraging database and grid simulated metrics. These switching actions are generated to implement load curtailment in a rolling manner during anticipated grid scarcity conditions. In this study, a test case is created using two taxonomy feeders and is simulated against an extreme temperature event, e.g., a long, relatively cold, and prolonged freeze peak, thereby creating stress on the grid. It is demonstrated that the proposed framework allows utilities to predict the energy-at-risk during such resilience events and design suitable outage management strategies.

Poudel, Shiva↗
DOE OSTI2025

A Dynamic Hierarchical Attention Framework for Multimodal Malware Detection

The increasing use of Android in the worldwide mobile ecosystem has come along with a significant increase in advanced malware, highlighting the critical necessity for efficient, scalable, and adaptable detection systems. Despite recent advancements in machine learning improving malware detection, the majority of current solutions are limited to one, two, or three data modalities, hence neglecting the comprehensive behavioral spectrum of contemporary multi-vector threats. This thesis presents the first comprehensive multimodal framework for Android malware detection, which combines textual, time-series (temporal), graph-based (structural), and visual information using an innovative hierarchical attention mechanism and Dynamic Fusion Controller (DFC). Our methodology consistently classifies and processes modalities as either sequential or structural, facilitating content-adaptive weighting and resilient cross-modal representation learning. We advance the implementation of cutting-edge time series techniques, such as MiniRocket, for malware detection, hence creating new opportunities for temporal analysis in cybersecurity. Comprehensive experimental assessment shows that our framework performs exceptionally well, with 99.46% classification accuracy and 97.15% detection accuracy, significantly outperforming existing approaches through effective multimodal integration and hierarchical attention mechanisms.

Nazmin, Tamanna↗
DOE OSTI2025

A Knowledge Graph Approach to Analyze Systems and Assets Health

Nuclear power plants collect large amounts of equipment reliability data elements that contain information on the statuses of component, assets, and systems. All these data elements precisely record asset and system performance and health throughout the lifecycle of those assets and systems. However, several challenges have proved to be roadblocks to this process. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers or databases), others are conceptual in nature (i.e., data elements come in different formats, numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). This paper directly focuses on the integration of numeric and textual data elements in order to assist plant system engineers in analyzing equipment reliability data. This task begins with preprocessing the data by extracting knowledge from textual data via natural language processing methods and quantifying system, asset, and component health based on numeric data. We then employed model-based system engineering (MBSE) models of systems and assets to identify their architecture and functional (i.e., cause and effect) relations. Data elements were then associated with a single MBSE graph element, based on their nature. This bonding of MBSE models and data elements constitutes a first-of-its-kind knowledge graph of a nuclear power plants system, with data elements being organized in a structured manner that enables system engineers to identify cause-effect trends in data elements and carry out appropriate actions in response.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Preparation of the Multi-Site Data Processing at the Vera C. Rubin Observatory

The Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) Camera is scheduled to start taking data in the summer of 2025. The Data Release Production will run the LSST Science Pipe software at data facilities in the US, France and the UK. The LSST Science Pipeline consists of complex directed acyclic graphs (DAGs) of tasks. Rubin will use the Production and Distributed Analysis (PanDA) workflow and workload management system to orchestrate this complex workflow and the distribution of workloads to the data facilities. When run end-to-end by a team of data production staff, this processing (the Science Pipelines, distributed by the workflow and workload management system) is referred to as a 'campaign'. This paper describes the central services and data facility specific services that support this multi-site data process model, including the service deployment infrastructure, the workload and workflow system, the Campaign Management tools, and connection to Rubin Data Management. This paper will also mention the experience of processing the Rubin Commissioning Camera data. All these are part of the effort to scale up the processing capabilities for the expected very large data volume from the LSST Camera.

Yang, Wei [SLAC]↗
DOE OSTI2023

An uncertainty-aware strategy for plasma mechanism reduction with directed weighted graphs

In this work, we present a framework for the analysis and reduction of plasma mechanisms by means of weighted directed graphs, in which reactions and species are both treated as nodes. The methodology consists of two distinct analyses. The first, which is qualitative, relies on graph spatializations via force-directed algorithms to discover the predominant global patterns in the chemical model. The second ranks the reactions based on their shortest paths' lengths from/to the species of interest and their relative contributions to the power balance. Further, this quantitative investigation enables a strategy for mechanism reduction that is fully automatized, as it does not require any expert knowledge, highly effective, as it generates reduced mechanisms that are highly accurate while relying on a small number of processes, and easily interpretable, as the algorithm justifies the importance of the retained reactions by outputting their related chemical pathways. Additionally, the work proposes a methodology extension that employs ensembles of graphs to improve the robustness of the reduced mechanism to reaction parameter uncertainties. The approach, here tested for steady-state predictions of a plasma system characterizing negative hydrogen ion sources, is general and can be used in a wide variety of applications outside the particular nuclear fusion context demonstrated in this work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A resilient network recovery framework against cascading failures with deep graph learning

Because of the increasing importance and dependencies of infrastructure networks and the potential for massive cascading failures in real-world network systems, maintenance optimization to effectively reduce system performance loss caused by diverse disruptions is of significant interest among researchers and practitioners. In this work, a new recovery framework was developed to rapidly identify important system components for maintenance to improve network resilience against cascading failures. Here this work provides distinct advantages to determine an optimal maintenance priority by combining real-time network structure importance with other maintenance prioritization based on customer preference. This approach adopts structural graph embedding and deep reinforcement learning to extract real-time network topology information (such as minimum vertex cover) to update the maintenance priority during the recovery process. Based on the case studies on synthetic networks and a US airport network, the proposed recovery framework with real-time network topology awareness shows better performance than other maintenance prioritization strategies regarding resilience enhancement. This work improves the understanding of how the changing network structure influences maintenance effects. It also provides insights of the practical usefulness of advanced deep learning on helping optimal maintenance prioritization to effectively reduce the intensity and extent of cascading failures.

42 ENGINEERING↗
DOE OSTI2020

Spike-based graph centrality measures

We derive several spike-based routines that compute or establish bounds on radial centrality measures for undirected graphs and trees without the use of matrix multiplication. These spike-based centrality measures utilize a direct embedding of graph nodes and edges into neurons and synapses, can be implemented with static synapses or plastic synapses, and rely on minimal post-processing of spike rasters. This work contributes to the growing set of graphical applications for neuromorphic hardware.

Hamilton, Kathleen↗
DOE OSTI2020

Machine Learning Approaches for Nuclear Material Accounting Data from Irradiation and Reprocessing

We are currently exploring data analysis methods for their ability to strengthen the synthesis and evaluation of information generated within domestic and international safeguard regimes. Safeguard data typically includes rich heterogenous datasets amenable to advanced data analytics methods, such as machine learning. We have converted transactional data containing both numerical and categorical attributes from a domestic nuclear material control and accountability (NMC&A) system into a low-dimensional numerical structure via linear principal component analysis. This data representation allows for global structure discovery via cluster analysis, which can characterize the typical behavior of each of the primary types of transaction events. Furthermore, the structure of the top principal components captures the “typical behavior” of the data and is thus amenable to anomaly detection through statistical hypothesis testing. We explored this capability by generating erroneous permutations of the data and computing the Q-residual quantity increase associated with the information loss when these data are projected into the low-dimensional principal component analysis space representative of typical transactions.Future work will focus on identifying data transformations (e.g., graph networks) that more closely align with the inherent structure of these transactions to explain more salient information and disambiguate the underlying nuclear process—in this case, irradiation and reprocessing—from artifacts of NMC&A system transactional record keeping data.

Drescher, Adam↗
DOE OSTI2020

TriC: Distributed-memory Triangle Counting by Exploiting the Graph Structure

Graph analytics has emerged as an important tool in the analysis of large scale data from diverse application domains such as social networks, cyber security and bioinformatics. Counting the number of triangles in a graph is a fundamental kernel with several applications such as detecting the community structure of a graph or in identifying important vertices in a graph. The ubiquity of massive datasets is driving the need to scale graph analytics on parallel systems. However, numerous challenges exist in efficiently parallelizing graph algorithms, especially on distributed-memory systems. Irregular memory accesses and communication patterns, low computation to communication ratios, and the need for frequent synchronization are some of the leading challenges. In this paper, we present TriC, our distributed-memory implementation of triangle counting in graphs using the Message Passing Interface (MPI), as a submission to the 2020 GraphChallenge competition. Using a set of synthetic and real-world inputs from the challenge, we demonstrate a speedup of up to 90x relative to previous work on 32 processor-cores of a NERSC Cori node. We also provide details from distributed runs with up to8192 processes along with strong scaling results. The observations presented in this work provide an understanding of the system-level bottlenecks at scale that specifically impact sparse-irregular workloads and will therefore benefit other efforts to parallelize graph algorithms.

Halappanavar, Mahantesh↗
DOE OSTI2026

Generalist multimodal AI: A review of architectures, challenges and opportunities

Multimodal models are expected to be a critical component to future advances in artificial intelligence. Here, this field is starting to grow rapidly with a surge of new design elements motivated by the success of foundation models in natural language processing (NLP) and vision. It is widely hoped that further extending the foundation models to multiple modalities (e.g., text, image, video, sensor, time series, graph, etc.) will ultimately lead to generalist multimodal models, i.e. one model across different data modalities and tasks. However, there is little research that systematically analyzes recent multimodal models (particularly the ones that work beyond text and vision) with respect to the underling architecture proposed. Therefore, this work provides a fresh perspective on generalist multimodal models (GMMs) via a novel architecture and training configuration specific taxonomy. This includes factors such as Unifiability, Modularity, and Adaptability that are pertinent and essential to the wide adoption and application of GMMs. The review further highlights key challenges and prospects for the field and guide the researchers into the new advancements.

Artificial intelligence (AI)↗
DOE OSTI2021

Detecting hidden layers from spreading dynamics on complex networks

When dealing with spreading processes on networks it can be of the utmost importance to test the reliability of data and identify potential unobserved spreading paths. In this paper we address these problems and propose methods for hidden layer identification and reconstruction. We also explore the interplay between difficulty of the task and the structure of the multilayer network describing the whole system where the spreading process occurs. Our methods stem from an exact expression for the likelihood of a cascade in the susceptible-infected model on an arbitrary graph. We then show that by imploring statistical properties of unimodal distributions and simple heuristics describing joint likelihood of a series of cascades one can obtain an estimate of both existence of a hidden layer and its content with success rates far exceeding those of a null model. Furthermore, we conduct our analyses on both synthetic and real-world networks providing evidence for the viability of the approach presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Directional Laplacian Centrality for Cyber Situational Awareness

Cyber operations is drowning in diverse, high-volume, multi-source data. To get a full picture of current operations and identify malicious events and actors, analysts must see through data generated by a mix of human activity and benign automated processes. Although many monitoring and alert systems exist, they typically use signature-based detection methods. We introduce a general method rooted in spectral graph theory to discover patterns and anomalies without a priori knowledge of signatures. We derive and propose a new graph-theoretic centrality measure based on the derivative of the graph Laplacian matrix in the direction of a vertex. To build intuition about our measure, we show how it identifies the most central vertices in standard network datasets and compare to other graph centrality measures. Finally, we focus our attention on studying its effectiveness in identifying important IP addresses in network flow data. Using both real and synthetic network flow data, we conduct several experiments to test our measure’s sensitivity to two types of injected attack profiles and show that vertices participating in injected attack profiles exhibit noticeable changes in our centrality measures, even when the injected anomalies are relatively small, and in the presence of simulated network dynamics.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

An intelligent Data Delivery Service for and beyond the ATLAS experiment

The intelligent Data Delivery Service (iDDS) has been developed to cope with the huge increase of computing and storage resource usage in the coming LHC data taking. It has been designed to intelligently orchestrate workflows and data management systems, decoupling data pre-processing, delivery, and primary processing in large scale workflows. It is an experiment-agnostic service that has been deployed to serve data carousel (orchestrating efficient processing of tape-resident data), machine learning hyperparameter optimization, active learning, and other complex multi-stage workflows defined via DAG (Directed Acyclic Graph), CWL (Common Workflow Language) and other descriptions, including a growing number of analysis workflows. We will at first introduce some deployed use cases in a summary. Then we will focus on new improvements and use cases under developments in ATLAS, Rubin Observatory and sPHENIX, together with future efforts.

97 MATHEMATICS AND COMPUTING↗