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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 217 records · Page 12

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Graph-Based Modeling for the Detection and Tracking of Sarin-Surrogate-Induced Neurotoxicity Using a Human-Relevant, In-Vitro Brain Model

Organophosphorus (OP) nerve agents are a chemical threat to the United States, to the civilian population (e.g., pesticides) and historically weaponized (e.g., sarin) as chemical warfare agents. The unprecedented, accelerated process from “bench-to-bedside” during the SARSCov2 pandemic has made it clear that technology and tools need to be readily available for immediate response. Advances in human organ tissue mimetic systems are a promising technology to evaluate the human-relevant response in vitro for basic and applied research and drug screening. In particular, current brain microphysiological systems (MPS) have the capability to monitor and detect changes in engineered human neural circuit activity. However, current data analytics approaches for these systems lack the granularity to functionally detect and distinguish the different mechanisms that occur in the brain following neurotoxicity, injury, and disease. The goal of this project was to advance the computational analytical capabilities of the brain MPS to detect functional changes in neural circuit structure at different stages of Sarin surrogate-induced neurotoxicity. We developed graph-based models to (1) identify the composition of the neural circuit structure; (2) detect and monitor how this structure changes following sarin-induced neurotoxicity; and (3) evaluate the analytical pipeline using known/promising oxime reactivators. Through experiments on the bMPS where in vitro neuronal cultures were exposed to a sarin surrogate, we demonstrated the capabilities of our computational pipeline to identify different responses in the functional networks of brain cells exposed to low and high concentrations of the nerve agent. We identified a biphasic response of human neural network activity following exposure to a sarin-surrogate that had not been reported in the literature before. The graph-based models and software developed in this project can be used for future studies that leverage the brain MPS technology, such as treatment efficacy assessment.

59 BASIC BIOLOGICAL SCIENCES↗

Representing Complex Systems as Graphs for Debugging and Predictive Maintenance-Preliminary Thoughts

Representing complex systems as graphs enables use of mathematical tools to identify faults or predict failures. Graph nodes correspond to individual modules or subsystems, and edges link coupled system parts. ‘Probes’ measure the node outputs, monitoring the system health for unexpected behavior. Assuming one cannot probe every point, within a system, the fault correlates to a region—not necessarily the specific location. Bayesian networks trained to understand fault patterns can accurately identify the source. The diagnostic tool described aides debugging by pinpointing system failure causes. For predictive maintenance, probe data develop probability distribution functions describing subsystem mean time to failure. Unit lifetime can be estimated through these probability distributions. Two approaches include using Bayesian classifiers to infer the system failure source and developing maintenance schedules by treating systems as collections of random variables. When failure behavior does not follow a closed form function, use of similarity models is proposed.

97 MATHEMATICS AND COMPUTING↗

Discovery of correlated electron molecular orbital materials using graph representations

Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions yet have historically been discovered sporadically and generally been treated as isolated case studies. Here we establish CEMO materials as a systematically discoverable class and introduce a graph-based framework to identify, classify, and organize transition-metal cluster motifs in inorganic solids. Starting from crystal structures in the Materials Project, we construct transition metal connectivity graphs, extract cluster motifs using a bond-cutting algorithm, and determine cluster point groups, effective cluster sublattice dimensionality, and translational symmetry. Applying this approach in a high-throughput screen of 34,548 compounds yields 5,306 cluster-containing materials, including 2,627 stable or metastable compounds with isolated clusters and 984 materials featuring mixed-metal clusters. The resulting dataset reveals symmetry and element dependent trends in cluster formation. By integrating cluster classification with flat band lattice topology and battery-relevant information, we provide further relevant information to multiple scientific communities. The accompanying open dataset, Cluster Finder software, and interactive web platform enable systematic exploration of cluster driven electronic phenomena and establish a general pathway for discovering correlated quantum materials and functional materials with cluster-based or extended metal-metal bonding in inorganic solids.

Akhond, Md. Rajbanul [Department of Chemistry, 800↗

Structure–Property Linkage in Alloys Using Graph Neural Network and Explainable Artificial Intelligence

Deep learning tools have recently shown significant potential for accelerating the prediction of microstructure–property linkage in materials. While deep neural networks like convolution neural networks (CNNs) can extract physics information from 3D microstructure images, they often require a large network architecture and substantial training time. In this research, we trained a graph neural network (GNN) using phase field generated microstructures of Ni-Al alloys to predict the evolution of mechanical properties. We found that a single GNN is capable of accurately predicting the strengthening of Ni-Al alloys with microstructures of varying sizes and dimensions, which cannot otherwise be done with a CNN. Additionally, GNN requires significantly less GPU utilization than CNN and offers more interpretable explanation of predictions using saliency analysis as features are manually defined in the graph. We also utilize explainable artificial intelligence tool Bayesian Inference to determine the coefficients in the power law equation that governs coarsening of precipitates. Overall, our work demonstrates the ability of the GNN to accurately and efficiently extract relevant information from material microstructures without having restrictions on microstructure size or dimension and offers an interpretable explanation.

Chemistry↗

Bayesian chain graph models to characterize microbe-environment dynamics

Microbiome data require statistical models that can simultaneously decode microbes' reaction to the environment and interactions among microbes. While a multiresponse linear regression model seems like a straight-forward solution, we argue that treating it as a graphical model is problematic given that the regression coefficient matrix does not encode the conditional dependence structure between response and predictor nodes. This observation is especially important in biological settings when we have prior knowledge on the edges from specific experimental interventions that can only be properly encoded under a conditional dependence model. Here, we propose a chain graph model with two sets of nodes (predictors and responses) whose solution yields a graph with edges that indeed represent conditional dependence, thus agreeing with the experimenter's intuition on the average behavior of nodes under treatment. The solution to our model is sparse via the Bayesian linear regression (LASSO). In addition, we propose an adaptive extension so that different shrinkages can be applied to different edges to incorporate edge-specific prior knowledge. Our model is computationally inexpensive through an efficient Gibbs sampling algorithm and can account for binary, counting, and compositional responses via an appropriate hierarchical structure. We test the performance of our model in a variety of simulated datasets, thereby showing superior performance to state-of-the-art approaches. We further apply our model to human gut and soil microbial compositional datasets, and we highlight that CG-LASSO can estimate biologically meaningful network structures in the data.

compositional data↗

Space Flight Handbooks. Volume 3 - Planetary Flight Handbook: Speed Contours & Auxiliary Graphs for Manned Missions to Mars and Venus - Part 1

This Handbook contains a series of maps, graphs, and tables which will be of use to the preliminary design analyst in scheduling round-trip interplanetary missions to Mars and Venus in the time period 1965-1999. It constitutes the third in a series of space flight manuals prepared for the George C. Marshall Space Flight Center, NASA. The present Handbook, denoted as Volume 3 of this series, is divided into three Parts. Part 3-1 presents maps for obtaining departure and arrival speeds for trips to these planets, a listing of useful constants, planetary ephemerides, tables of important occurrences, and a number of auxiliary graphs. Although most of the basic calculations were performed for the period 1965 -1980, much of the information is also applicable to the years 1980- 1999, as is explained in the text.

VENUS↗

Graph for locked rotor current

Graph determines effect of stalled motor on a distribution system and eliminates hand calculation of amperage in emergencies. Graph is useful to any manufacturer, contractor, or maintenance department involved in electrical technology.

Peck, R. R.↗

Eigenvalues of the Laplacian of a graph

Let G be a finite undirected graph with no loops or multiple edges. The Laplacian matrix of G, Delta(G), is defined by Delta sub ii = degree of vertex i and Delta sub ij = -1 if there is an edge between vertex i and vertex j. The structure of the graph G is related to the eigenvalues of Delta(G); in particular, it is proved that all the eigenvalues of Delta(G) are nonnegative, less than or equal to the number of vertices, and less than or equal to twice the maximum vertex degree. Precise conditions for equality are given.

Anderson, W. N., Jr.↗

Program for Generating Graphs and Charts

Office Automation Pilot (OAP) Graphics Database system offers IBM personal computer user assistance in producing wide variety of graphs and charts and convenient data-base system, called chart base, for creating and maintaining data associated with graphs and charts. Thirteen different graphics packages available. Access graphics capabilities obtained in similar manner. User chooses creation, revision, or chartbase-maintenance options from initial menu; Enters or modifies data displayed on graphic chart. OAP graphics data-base system written in Microsoft PASCAL.

Ackerson, C. T.↗

Isomorphisms between Petri nets and dataflow graphs

Dataflow graphs are a generalized model of computation. Uninterpreted dataflow graphs with nondeterminism resolved via probabilities are shown to be isomorphic to a class of Petri nets known as free choice nets. Petri net analysis methods are readily available in the literature and this result makes those methods accessible to dataflow research. Nevertheless, combinatorial explosion can render Petri net analysis inoperative. Using a previously known technique for decomposing free choice nets into smaller components, it is demonstrated that, in principle, it is possible to determine aspects of the overall behavior from the particular behavior of components.

Kavi, Krishna M.↗

Evidence flow graph methods for validation and verification of expert systems

This final report describes the results of an investigation into the use of evidence flow graph techniques for performing validation and verification of expert systems. This was approached by developing a translator to convert horn-clause rule bases into evidence flow graphs, a simulation program, and methods of analysis. These tools were then applied to a simple rule base which contained errors. It was found that the method was capable of identifying a variety of problems, for example that the order of presentation of input data or small changes in critical parameters could effect the output from a set of rules.

Becker, Lee A.↗

Graph-based real-time fault diagnostics

A real-time fault detection and diagnosis capability is absolutely crucial in the design of large-scale space systems. Some of the existing AI-based fault diagnostic techniques like expert systems and qualitative modelling are frequently ill-suited for this purpose. Expert systems are often inadequately structured, difficult to validate and suffer from knowledge acquisition bottlenecks. Qualitative modelling techniques sometimes generate a large number of failure source alternatives, thus hampering speedy diagnosis. In this paper we present a graph-based technique which is well suited for real-time fault diagnosis, structured knowledge representation and acquisition and testing and validation. A Hierarchical Fault Model of the system to be diagnosed is developed. At each level of hierarchy, there exist fault propagation digraphs denoting causal relations between failure modes of subsystems. The edges of such a digraph are weighted with fault propagation time intervals. Efficient and restartable graph algorithms are used for on-line speedy identification of failure source components.

Padalkar, S.↗

Evidence flow graph methods for validation and verification of expert systems

The results of an investigation into the use of evidence flow graph techniques for performing validation and verification of expert systems are given. A translator to convert horn-clause rule bases into evidence flow graphs, a simulation program, and methods of analysis were developed. These tools were then applied to a simple rule base which contained errors. It was found that the method was capable of identifying a variety of problems, for example that the order of presentation of input data or small changes in critical parameters could affect the output from a set of rules.

Becker, Lee A.↗

Multiple directed graph large-class multi-spectral processor

Numerical analysis techniques for the interpretation of high-resolution imaging-spectrometer data are described and demonstrated. The method proposed involves the use of (1) a hierarchical classifier with a tree structure generated automatically by a Fisher linear-discriminant-function algorithm and (2) a novel multiple-directed-graph scheme which reduces the local maxima and the number of perturbations required. Results for a 500-class test problem involving simulated imaging-spectrometer data are presented in tables and graphs; 100-percent-correct classification is achieved with an improvement factor of 5.

Casasent, David↗

The role of reliability graph models in assuring dependable operation of complex hardware/software systems

The complexity of computer systems currently being designed for critical applications in the scientific, commercial, and military arenas requires the development of new techniques for utilizing models of system behavior in order to assure 'ultra-dependability'. The complexity of these systems, such as Space Station Freedom and the Air Traffic Control System, stems from their highly integrated designs containing both hardware and software as critical components. Reliability graph models, such as fault trees and digraphs, are used frequently to model hardware systems. Their applicability for software systems has also been demonstrated for software safety analysis and the analysis of software fault tolerance. This paper discusses further uses of graph models in the design and implementation of fault management systems for safety critical applications.

Patterson-Hine, F. A.↗

A Benes-like theorem for the shuffle-exchange graph

One of the first theorems on permutation routing, proved by V. E. Beness (1965), shows that given a set of source-destination pairs in an N-node butterfly network with at most a constant number of sources or destinations in each column of the butterfly, there exists a set of paths of lengths O(log N) connecting each pair such that the total congestion is constant. An analogous theorem yielding constant-congestion paths for off-line routing in the shuffle-exchange graph is proved here. The necklaces of the shuffle-exchange graph play the same structural role as the columns of the butterfly in Beness' theorem.

Schwabe, Eric J.↗

Graph-Based Dynamic Assignment Of Multiple Processors

Algorithm-to-architecture mapping model (ATAMM) is strategy minimizing time needed to periodically execute graphically described, data-driven application algorithm on multiple data processors. Implemented as operating system managing flow of data and dynamically assigns nodes of graph to processors. Predicts throughput versus number of processors available to execute given application algorithm. Includes rules ensuring application algorithm represented by graph executed periodically without deadlock and in shortest possible repetition time. ATAMM proves useful in maximizing effectiveness of parallel computing systems.

Hayes, Paul J.↗