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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

(4,2)-choosability of planar graphs with forbidden structures

All planar graphs are 4-colorable and 5-choosable, while some planar graphs are not 4-choosable. Determining which properties guarantee that a planar graph can be colored using lists of size four has received significant attention. In terms of constraining the structure of the graph, for any l ? {3, 4, 5, 6, 7}, a planar graph is 4-choosable if it is l-cycle-free. In terms of constraining the list assignment, one refinement of k-choosability is choosability with separation. A graph is (k, s)-choosable if the graph is colorable from lists of size k where adjacent vertices have at most s common colors in their lists. Every planar graph is (4, 1)-choosable, but there exist planar graphs that are not (4, 3)-choosable. It is an open question whether planar graphs are always (4, 2)-choosable. A chorded l-cycle is an l-cycle with one additional edge. We demonstrate for each l ? {5, 6, 7} that a planar graph is (4, 2)-choosable if it does not contain chorded l-cycles.

li, ch↗
DOE OSTI2025

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A generative graph model for electrical infrastructure networks

We propose a generative graph model for electrical infrastructure networks that accounts for heterogeneity in both node and edge type. To inform the design of this model, we analyze the properties of power grid graphs derived from the U.S. Eastern Interconnection, Texas Interconnection, and Poland transmission system power grids. Across these datasets, we find subgraphs induced by nodes of the same voltage level exhibit shared structural properties atypical to small-world networks, including low local clustering, large diameter and large average distance. On the other hand, we find subgraphs induced by transformer edges linking nodes of different voltage types contain a more limited structure, consisting mainly of small, disjoint star graphs. The goal of our proposed model is to match both these inter and intra-network properties by proceeding in two phases: we first generate subgraphs for each voltage level and then generate transformer edges that connect these subgraphs. The first phase of the model adapts the Chung-Lu random graph model, taking desired vertex degrees and desired diameter as inputs, while the second phase of the model is based on a simpler random star graph generation process. We test the performance of our model by comparing its output across many runs to the aforementioned real data. In nearly all categories tested, we find our model is more accurate in reproducing the unusual mixture of properties apparent in the data than the Chung-Lu model. We also include graph visualization comparisons, as well as a brief analysis of edge-deletion resiliency. Ultimately, our model may be used to generate synthetic graph data, test hypotheses and algorithms at different scales, and serve as a baseline model on top of which further electrical network properties, device models, and interdependencies to other networks, may be appended.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

The Tail does not Determine the Size of the Giant

The size of the giant component in the configuration model, measured by the asymptotic fraction of vertices in the component, is given by a well-known expression involving the generating function of the degree distribution. In this note, we argue that the distribution over small degrees is more important for the size of the giant component than the precise distribution over very large degrees. In particular, the tail behavior of the degree distribution does not play the same crucial role for the size of the giant as it does for many other properties of the graph. Upper and lower bounds for the component size are derived for an arbitrary given distribution over small degrees d≤L and given expected degree, and numerical implementations show that these bounds are close already for small values of L. On the other hand, examples illustrate that, for a fixed degree tail, the component size can vary substantially depending on the distribution over small degrees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1972

Structural evaluation of candidate space shuttle thermal protection systems

The characteristics and development of a lightweight reusable thermal protection system for the space shuttle are discussed. The test articles consisted of metallic substrates with upper surfaces covered with all-silica, reusable, surface insulation material. The material is processed in the form of tiles. The external surfaces of the tiles are provided with a coating system which consists of a borosilicate coating with a silicon carbide emittance agent and impregnation with a hydrophobic agent. The finished tiles are attached to the metal substrate by adhesive bonding. Charts and graphs of the properties of the material are provided.

Burns, A. B.↗
NASA NTRS1991

Path planning for assembly of strut-based structures

A path planning method with collision avoidance for a general single chain nonredundant or redundant robot is proposed. Joint range boundary overruns are also avoided. The result is a sequence of joint vectors which are passed to a trajectory planner. A potential field algorithm in joint space computes incremental joint vectors delta-q = delta-q(sub a) + delta-q(sub c) + delta-q(sub r). Adding delta-q to the robot's current joint vector leads to the next step in the path. Delta-q(sub a) is obtained by computing the minimum norm solution of the underdetermined linear system J delta-q(sub a) = x(sub a) where x(sub a) is a translational and rotational force vector that attracts the robot to its goal position and orientation. J is the manipulator Jacobian. Delta-q(sub c) is a collision avoidance term encompassing collisions between the robot (links and payload) and obstacles in the environment as well as collisions among links and payload of the robot themselves. It is obtained in joint space directly. Delta-q(sub r) is a function of the current joint vector and avoids joint range overruns. A higher level discrete search over candidate safe positions is used to provide alternatives in case the potential field algorithm encounters a local minimum and thus fails to reach the goal. The best first search algorithm A* is used for graph search. Symmetry properties of the payload and equivalent rotations are exploited to further enlarge the number of alternatives passed to the potential field algorithm.

Muenger, Rolf↗
NASA NTRS2002

The CORSAIR Turbomachinery Code: Status and Plans

This viewgraph presentation gives an overview of the CORSAIR turbomachinery code's status and plans. Details are provided on the CORSAIR algorithms, full- and partial-admission turbine simulations, the Simplex turbine, instantaneous Mach number, unsteady pressure admission graphs, variable fluid property RLV-133 simulations, instantaneous entropy function, pumps and inducers, and future plans.

Dorney, Daniel J.↗
DOE OSTI2025

SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput prediction of material properties, offering a compelling enhancement and alternative to traditional first-principles calculations. While the community has predominantly focused on developing increasingly complex and universal models to enhance predictive accuracy, such approaches often lack physical interpretability and insights into materials behavior. Here, we introduce a novel computational paradigm—Self-Adaptable Graph Attention Networks integrated with Symbolic Regression (SA-GAT-SR)—that synergistically combines the predictive capability of GNNs with the interpretative power of symbolic regression. Our framework employs a self-adaptable encoding algorithm that automatically identifies and adjust attention weights so as to screen critical features from an expansive 180-dimensional feature space while maintaining O(n) computational scaling. The integrated SR module subsequently distills these features into compact analytical expressions that explicitly reveal quantum-mechanically meaningful relationships, achieving 23 × acceleration compared to conventional SR implementations that heavily rely on first-principle calculations-derived features as input. This work suggests a new framework in computational materials science, bridging the gap between predictive accuracy and physical interpretability, offering valuable physical insights into material behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs

In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

GASP: Gradient-Aware Shortest Path Algorithm for Boundary-Confined 2-Manifold Reeb Graph Visualization

Reeb graphs are an important tool for abstracting and representing the topological structure of a function defined on a manifold. We have identified three properties for faithfully representing Reeb graphs in a visualization: they should be constrained to the boundary, compact, and aligned with the function gradient. Existing algorithms for drawing Reeb graphs are agnostic to or violate these properties. In this paper, we introduce an algorithm to generate Reeb graph visualizations, called GASP, that is cognizant of these properties, thereby producing visualizations that are more representative of the underlying data. To demonstrate the improvements, the resulting Reeb graphs are evaluated both qualitatively and quantitatively against the geometric barycenter algorithm, using its implementation available in the Topology ToolKit (TTK), a widely adopted tool for calculating and visualizing Reeb graphs.

Rahman, Sefat [University of Utah]↗
DOE OSTI2021

Deep Learning Coordinate-Free Quantum Chemistry

Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

A mechanistic understanding of metal–organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units at the early stages of MOF nucleation, using MIL-101(Cr) as a prototypical example. Using large-scale molecular dynamics simulations, we observe that the choice of solvent (water and N,N-dimethylformamide), the introduction of ions (Na+ and F–) and the relative populations of MIL-101(Cr) half-secondary building unit (half-SBU) isomers have a strong influence on the cluster formation process. Additionally, the shape, size, nucleation and growth rates, crystallinity, and short and long-range order largely vary depending on the synthesis conditions. We evaluate these properties as they naturally emerge when interpreting the self-assembly of MOF nuclei as the time evolution of an undirected graph. Solution-induced conformational complexity and ionic concentration have a dramatic effect on the morphology of clusters emerging during assembly. While pure solvents lead to the rapid formation of a small number of large clusters, the presence of ions in aqueous solutions results in smaller clusters and slower nucleation. This diversity is captured by the key features of the graph representation. Principle component analysis on graph properties reveals that only a small number of molecular descriptors is needed to deconvolute MOF self-assembly. Furthermore, descriptors such as the average coordination number between half-SBUs and fractal dimension are of particular interest as they can be can be followed experimentally by techniques like by time-resolved spectroscopy. Ultimately, graph theory emerges as an approach that can be used to understand complex processes revealing molecular descriptors accessible by both simulation and experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Generating and Analyzing Program Call Graphs using Ontology

Call graph or caller-callee relationships have been used for various kinds of static program analysis, performance analysis and profiling, and for program safety or security analysis such as detecting anomalies of program execution or code injection attacks. However, different tools generate call graphs in different formats, which prevents efficient reuse of call graph results. In this paper, we present an approach of using ontology and resource description framework (RDF) to create knowledge graphs for specifying call graphs to facilitate the construction of full-fledged and complex call graphs of computer programs, realizing more interoperable and scalable program analyses than conventional approaches. We create a formal ontology-based specification of call graph information to capture concepts and properties of both static and dynamic call graphs so different tools can collaboratively contribute to more comprehensive analysis results. Our experiments show that ontology enables merging of call graphs generated from different tools and flexible queries using a standard query interface. Index Terms—Callgraph, ontology, knowl

Dorta, E.↗
DOE OSTI2023

Reduced-Order Models of Static Power Grids based on Spectral Clustering

For large-scale interconnected power systems that cover large geographical areas, certain electrical studies are required so that appropriate decisions ensure system reliability and low cost. For such studies, it is often neither practical nor necessary to model in detail the entire power system, which is increasingly complex due to a more diverse range of grid assets to choose from in both short and long-term planning. The goal of this paper is to present a methodology to reduce the order of large-scale power networks based on spectral graph theory given that current methods for static network reduction are not scalable. A brief analysis of some spectral clustering properties to determine which graph Laplacian matrix should be used and why is included. The analysis shows that the utilization of the normalized graph Laplacian is more advantageous for clustering purposes. Techniques are proposed to approximate cost functions for the aggregated generators. This is done via linear regression. The reduced-order model obtained with the proposed methodology has an accuracy above 94% and solves the scalability issue commonly present in other reduction methods. If the utilization of the reduced-order model is either constrained to load levels above mid-peak demand, or cost functions of aggregated units are approximated via a piecewise quadratic approach, then the error distribution is in the order of 10^-3. .

Baquedano-Aguilar, Mario D.↗
NASA NTRS1971

Updated, expanded, fluid properties handbook

Revised handbook presents quantitative data, in the form of graphs and charts, pertaining to thermodynamic properties of specific cryogenic fluids and several metals. References to sources of data are cited.

Gershman, R.↗
NASA NTRS2003

Scale-free Graphs for General Aviation Flight Schedules

In the late 1990s a number of researchers noticed that networks in biology, sociology, and telecommunications exhibited similar characteristics unlike standard random networks. In particular, they found that the cummulative degree distributions of these graphs followed a power law rather than a binomial distribution and that their clustering coefficients tended to a nonzero constant as the number of nodes, n, became large rather than O(1/n). Moreover, these networks shared an important property with traditional random graphs as n becomes large the average shortest path length scales with log n. This latter property has been coined the small-world property. When taken together these three properties small-world, power law, and constant clustering coefficient describe what are now most commonly referred to as scale-free networks. Since 1997 at least six books and over 400 articles have been written about scale-free networks. In this manuscript an overview of the salient characteristics of scale-free networks. Computational experience will be provided for two mechanisms that grow (dynamic) scale-free graphs. Additional computational experience will be given for constructing (static) scale-free graphs via a tabu search optimization approach. Finally, a discussion of potential applications to general aviation networks is given.

Alexandov, Natalia M.↗