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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

On k-ary n-cubes: Theory and applications

Many parallel processing networks can be viewed as graphs called k-ary n-cubes, whose special cases include rings, hypercubes and toruses. In this paper, combinatorial properties of k-ary n-cubes are explored. In particular, the problem of characterizing the subgraph of a given number of nodes with the maximum edge count is studied. These theoretical results are then used to compute a lower bounding function in branch-and-bound partitioning algorithms and to establish the optimality of some irregular partitions.

Mao, Weizhen↗
NASA NTRS2006

Protograph LDPC Codes with Node Degrees at Least 3

In this paper we present protograph codes with a small number of degree-3 nodes and one high degree node. The iterative decoding threshold for proposed rate 1/2 codes are lower, by about 0.2 dB, than the best known irregular LDPC codes with degree at least 3. The main motivation is to gain linear minimum distance to achieve low error floor. Also to construct rate-compatible protograph-based LDPC codes for fixed block length that simultaneously achieves low iterative decoding threshold and linear minimum distance. We start with a rate 1/2 protograph LDPC code with degree-3 nodes and one high degree node. Higher rate codes are obtained by connecting check nodes with degree-2 non-transmitted nodes. This is equivalent to constraint combining in the protograph. The condition where all constraints are combined corresponds to the highest rate code. This constraint must be connected to nodes of degree at least three for the graph to have linear minimum distance. Thus having node degree at least 3 for rate 1/2 guarantees linear minimum distance property to be preserved for higher rates. Through examples we show that the iterative decoding threshold as low as 0.544 dB can be achieved for small protographs with node degrees at least three. A family of low- to high-rate codes with minimum distance linearly increasing in block size and with capacity-approaching performance thresholds is presented. FPGA simulation results for a few example codes show that the proposed codes perform as predicted.

low density parity check (LDPC)↗
DOE OSTI2026

Developing a complete AI-accelerated workflow for superconductor discovery

The quest to identify new superconducting materials with enhanced properties is hindered by the prohibitive cost of computing electron-phonon spectral functions, severely limiting the materials space that can be explored. Here, we introduce a Bootstrapped Ensemble of Equivariant Graph Neural Networks (BEE-NET), a machine-learning model trained to predict the Eliashberg spectral function and superconducting critical temperature with a mean-absolute-error of 0.87 K relative to DFT-based Allen-Dynes calculations. Intriguingly, BEE-NET achieves a true-negative-rate of 99.4%, enabling highly efficient screening for the rare property of superconductivity. Integrated into a multi-stage, AI-accelerated discovery pipeline that incorporates elemental-substitution strategies and machine-learned interatomic potentials, our workflow reduced over 1.3 million candidate structures to 741 dynamically and thermodynamically stable compounds with DFT-confirmed T c > 5 K. We report the successful synthesis and experimental confirmation of superconductivity in two of these previously unreported compounds. This study establishes a data-driven framework that integrates machine learning, quantum calculations, and experiments to systematically accelerate superconductor discovery.

Gibson, Jason B. [Quantum Formatics, Cambridge, MA↗
DOE OSTI2023

Degree-preserving graph dynamics: a versatile process to construct random networks

Real-world networks evolve over time via the addition or removal of vertices and edges. In current network evolution models, vertex degree varies or grows arbitrarily. A recently introduced degree-preserving network growth (DPG) family of models preserves vertex degree, resulting in structures significantly different from and more diverse than previous models. Despite its degree preserving property, the DPG model is able to replicate the output of several well-known real-world network growth models. Simulations showed that many real-world networks can also be constructed from small seed graphs via the DPG process. Here, we start the development of a rigorous mathematical theory underlying the DPG family of network growth models. We prove that the degree sequence of the output of some of the well-known, real-world network growth models can be reconstructed via the DPG process, using proper parametrization. We also show that the general problem of deciding whether a simple graph can be obtained via the DPG process from a small seed (DPG feasibility) is, however, NP-complete. In conclusion, it is an intriguing open problem to uncover whether there is a structural reason behind the DPG-constructability of real-world networks.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1971

A study of the Nordsieck-type predictor-corrector methods

Predictor-corrector schemes are discussed for the numerical integration of initial value problems by computer. Descloux formulas, which are considered modified Nordsieck formulas are studied because of their desirable stability and truncation properties along with the standard Nordsieck formulas. The stability of Nordsieck and modified Nordsieck algorithms are computed, and the results are graphed. Test problems are included as examples for comparing the efficiency of the algorithms.

Eiserike, H. M.↗
NASA NTRS1973

Shuttle cryogenic supply system optimization study. Volume 2: Technical report, sections 4 through 9

The design and development of cryogenic supply systems for space shuttle vehicles are discussed. The weights, component counts, and statements of advantages and disadvantages of the systems considered are presented. Performance characteristics of the systems are analyzed in the form of graphs. Block diagrams and engineering drawings of the candidate systems are provided. Special consideration is given to flow rates and thermodynamic properties of the cryogenic systems.

Source record↗
NASA NTRS1980

Prediction of fiber composite mechanical behavior made simple

A convenient procedure is described for the determination of the mechanical behavior (elastic properties and failure stresses of angleplied fiber composite laminates using a pocket calculator. The procedure consists of simple equations and appropriate graphs of (plus or minus theta) ply combinations. The procedure can handle all types of fiber composites including hybrids. The versatility and generality of the procedure is illustrated using several step-by-step numerical examples.

Chamis, C. C.↗
NASA NTRS1991

Single wall penetration equations

Five single plate penetration equations are compared for accuracy and effectiveness. These five equations are two well-known equations (Fish-Summers and Schmidt-Holsapple), two equations developed by the Apollo project (Rockwell and Johnson Space Center (JSC), and one recently revised from JSC (Cour-Palais). They were derived from test results, with velocities ranging up to 8 km/s. Microsoft Excel software was used to construct a spreadsheet to calculate the diameters and masses of projectiles for various velocities, varying the material properties of both projectile and target for the five single plate penetration equations. The results were plotted on diameter versus velocity graphs for ballistic and spallation limits using Cricket Graph software, for velocities ranging from 2 to 15 km/s defined for the orbital debris. First, these equations were compared to each other, then each equation was compared with various aluminum projectile densities. Finally, these equations were compared with test results performed at JSC for the Marshall Space Flight Center. These equations predict a wide variety of projectile diameters at a given velocity. Thus, it is very difficult to choose the 'right' prediction equation. The thickness of a single plate could have a large variation by choosing a different penetration equation. Even though all five equations are empirically developed with various materials, especially for aluminum alloys, one cannot be confident in the shield design with the predictions obtained by the penetration equations without verifying by tests.

Hayashida, K. B.↗
NASA NTRS2015

Proving Program Termination With Matrix Weighted Digraphs

Program termination analysis is an important task in logic and computer science. While determining if a program terminates is known to be undecidable in general, there has been a significant amount of attention given to finding sufficient and computationally practical conditions to prove termination. One such method takes a program and builds from it a matrix weighted digraph. These are directed graphs whose edges are labeled by square matrices with entries in {-1,0,1}, equipped with a nonstandard matrix multiplication. Certain properties of this digraph are known to imply the termination of the related program. In particular, termination of the program can be determined from the weights of the circuits in the digraph. In this talk, the motivation for addressing termination and how matrix weighted digraphs arise will be briefly discussed. The remainder of the talk will describe an efficient method for bounding the weights of a finite set of the circuits in a matrix weighted digraph, which allows termination of the related program to be deduced.

Dutle, Aaron↗
DOE OSTI2025

Contributions of vegetation heterogeneity within tower footprint to CO 2 flux estimations through graph neural network modeling

Net ecosystem exchange of CO 2 (Fc) measured directly by eddy covariance towers is based on various assumptions, including large, flat and homogenous land cover type. In reality, often a tower site is not large enough for flux measurements, and landscapes consist of patches of different land cover types within the flux footprint. In addition, some portions of fluxes are contributed by different cover types when a footprint exceeds the size of the target ecosystem. The contributions of non-dominant patches to Fc are often ignored. Here, in this study, we propose a novel integrated modeling framework that combines random forest (RF) and XGBoost with a residual correction module based on a deep graph convolutional network (DeeperGCN) to simulate Fc for seven flux measurement sites in southwest Michigan. High-resolution remote sensing vegetation indices, soil properties, meteorological variables, and footprint-weighted spatial features were used as model inputs at three spatial resolutions (10 m, 20 m, 30 m), and their importance in predicting Fc with DeeperGCN was assessed. We found that residual correction using DeeperGCN significantly improved prediction accuracy, with the R 2 increasing from 0.9098 to 0.9479 for RF and from 0.9235 to 0.9433 for XGBoost. At site level, the maximum improvement in R 2 reached 0.1617. Paired t-tests confirmed that these improvements were statistically significant (p < 0.05). Among all predictors, leaf area index and incoming shortwave radiation emerged as the dominant drivers of spatial residual variation, followed by precipitation, relative humidity, and selected vegetation indices. The 20 m resolution yielded the best balance between model performance and computational efficiency. In conclusion, our modeling framework effectively captures both spatial heterogeneity and nonlinear interactions, offering a robust solution for spatially explicit flux modeling in structurally diverse ecosystems beyond the study sites.

footprint model↗
DOE OSTI2022

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in promising regions of chemical space for challenging targets such as open-shell transition-metal complexes, general representations and transferable ML models that leverage known relationships in existing data will accelerate discovery. Over a large set (~1000) of isovalent transition-metal complexes, we quantify evident relationships for different properties (i.e., spin-splitting and ligand dissociation) between rows of the Periodic Table (i.e., 3d/4d metals and 2p/3p ligands). We demonstrate an extension to the graph-based revised autocorrelation (RAC) representation (i.e., eRAC) that incorporates the group number alongside the nuclear charge heuristic that otherwise overestimates dissimilarity of isovalent complexes. To address the common challenge of discovery in a new space where data are limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the Periodic Table with a small number of data points from the additional row. We demonstrate the synergistic value of the eRACs alongside this transfer learning strategy to consistently improve model performance. Analysis of these models highlights how the approach succeeds by reordering the distances between complexes to be more consistent with the Periodic Table, a property we expect to be broadly useful for other material domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Chemical reaction enhanced graph learning for molecule representation

Abstract Motivation Molecular representation learning (MRL) models molecules with low-dimensional vectors to support biological and chemical applications. Current methods primarily rely on intrinsic molecular information to learn molecular representations, but they often overlook effectively integrating domain knowledge into MRL. Results In this article, we develop a reaction-enhanced graph learning (RXGL) framework for MRL, utilizing chemical reactions as domain knowledge. RXGL introduces dual graph learning modules to model molecule representation. One module employs graph convolutions on molecular graphs to capture molecule structures. The other module constructs a reaction-aware graph from chemical reactions and designs a novel graph attention network on this graph to integrate reaction-level relations into molecular modeling. To refine molecule representations, we design a reaction-based relation learning task, which considers the relations between the reactant and product sides in reactions. In addition, we introduce a cross-view contrastive task to strengthen the cooperative associations between molecular and reaction-aware graph learning. Experiment results show that our RXGL achieves strong performance in various downstream tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation The code is publicly available at https://github.com/coder-ACAC/RLM.

Biochemistry & Molecular Biology↗
DOE OSTI2020

DeepClone: Lightweight State Replication of Deep Learning Models for Data Parallel Training

Training modern deep neural network (DNN) models involves complex workflows triggered by model exploration, sensitivity analysis, explainability, etc. A key primitive in this context is the ability to clone a model training instance, i.e. “fork” the training process in a potentially different direction, which enables comparisons of different evolution paths using variations of training data and model parameters. However, in a quest improve the training throughput, a mix of data parallel, model parallel, pipeline parallel and layer-wise parallel approaches are making the problem of cloning highly complex. In this paper, we explore the problem of efficient cloning under such circumstances. To this end, we leverage several properties of data-parallel training and layer-wise parallelism to design DeepClone, a cloning approach based on augmenting the execution graph to gain direct access to tensors, which are then sharded and reconstructed asynchronously in order to minimize runtime overhead, standby duration, readiness duration. Compared with state-of-art approaches, DeepClone shows orders of magnitude improvement for several classes of DNN models.

data-parallel training↗
DOE OSTI2025

Power Flow Geometry and Approximation

Here, the power flow equations are important in numerous power systems problems of practical interest which consider alternating current power flow (ACPF) physics. Perhaps the most well studied being the alternating current optimal power flow problem (ACOPF), seeking to optimize the operation of an electric power system. Due to their non-linearity, problems which include the power flow equations are typically challenging, particularly in optimization. Interestingly, the set of solutions to the power flow equations forms a smooth manifold. As a result, differential geometry can be used to describe and analyze this set of equations. This approach has proven effective in several engineering applications (e.g., solving ACOPF and analyzing the solution space boundary). Central to the success of this approach is an understanding of the power flow manifold's geometry. In this work, we develop the geometric and topological properties of this manifold using concepts from differential geometry. After demonstrating the convenience of this manifold's representation as a function's graph, computational methods are emphasized: we develop retractions, error bounds for linear approximation, and formulas for evaluating the Riemannian metric (including associated objects such as geodesics and the curvature tensor). Scalar curvature and the second fundamental form play a new role in quantifying the quality of linear approximations, like the popular direct current approximation. All functions are implemented in Julia and available in an online repository. Proofs are included for completeness.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Generative Design for Resilience of Interdependent Network Systems

Abstract Interconnected complex systems usually undergo disruptions due to internal uncertainties and external negative impacts such as those caused by harsh operating environments or regional natural disaster events. To maintain the operation of interconnected network systems under both internal and external challenges, design for resilience research has been conducted from both enhancing the reliability of the system through better designs and improving the failure recovery capabilities. As for enhancing the designs, challenges have arisen for designing a robust system due to the increasing scale of modern systems and the complicated underlying physical constraints. To tackle these challenges and design a resilient system efficiently, this study presents a generative design method that utilizes graph learning algorithms. The generative design framework contains a performance estimator and a candidate design generator. The generator can intelligently mine good properties from existing systems and output new designs that meet predefined performance criteria while the estimator can efficiently predict the performance of the generated design for a fast iterative learning process. Case studies results based on synthetic supply chain networks and power systems from the IEEE dataset have illustrated the applicability of the developed method for designing resilient interdependent network systems.

Engineering↗
DOE OSTI2018

Evolution of a Modified Binomial Random Graph by Agglomeration

In the classical Erdős–Rényi random graph G(n, p) there are n vertices and each of the possible edges is independently present with probability p. The random graph G(n, p) is homogeneous in the sense that all vertices have the same characteristics. On the other hand, numerous real-world networks are inhomogeneous in this respect. Such an inhomogeneity of vertices may influence the connection probability between pairs of vertices. The purpose of this paper is to propose a new inhomogeneous random graph model which is obtained in a constructive way from the Erdős-Rényi random graph G(n, p). Given a configuration of n vertices arranged in N subsets of vertices (we call each subset a super-vertex), we define a random graph with N super-vertices by letting two super-vertices be connected if and only if there is at least one edge between them in G(n, p). Our main result concerns the threshold for connectedness. We also analyze the phase transition for the emergence of the giant component and the degree distribution. Even though our model begins with G(n, p), it assumes the existence of some community structure encoded in the configuration. Furthermore, under certain conditions it exhibits a power law degree distribution. Both properties are important for real-world applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

AtomSets as a hierarchical transfer learning framework for small and large materials datasets

Abstract Predicting properties from a material’s composition or structure is of great interest for materials design. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when dealing with large materials data. However, deep learning models suffer in the small data regime that is common in materials science. Here we develop the AtomSets framework, which utilizes universal compositional and structural descriptors extracted from pre-trained graph network deep learning models with standard multi-layer perceptrons to achieve consistently high model accuracy for both small compositional data (<400) and large structural data (>130,000). The AtomSets models show lower errors than the graph network models at small data limits and other non-deep-learning models at large data limits. They also transfer better in a simulated materials discovery process where the targeted materials have property values out of the training data limits. The models require minimal domain knowledge inputs and are free from feature engineering. The presented AtomSets model framework can potentially accelerate machine learning-assisted materials design and discovery with less data restriction.

Chen, Chi (ORCID:0000000180087043)↗
DOE OSTI2024

How the Galaxy–Halo Connection Depends on Large-scale Environment

We investigate the connection between galaxies, dark matter halos, and their large-scale environments at z = 0 with Illustris TNG300 hydrodynamic simulation data. We predict stellar masses from subhalo properties to test two types of machine learning (ML) models: explainable boosting machines (EBMs) with simple galaxy environment features and E(3)-invariant graph neural networks (GNNs). The best-performing EBM models leverage spherically averaged overdensity features on 3 Mpc scales. Interpretations via SHapley Additive exPlanations also suggest that in the context of the TNG300 galaxy–halo connection, simple spherical overdensity on ∼3 Mpc scales is more important than cosmic web distance features measured using the DisPerSE algorithm. Meanwhile, a GNN with connectivity defined by a fixed linking length, L, outperforms the EBM models by a significant margin. As we increase the linking length scale, GNNs learn important environmental contributions up to the largest scales we probe (L = 10 Mpc). We conclude that 3 Mpc distance scales are most critical for describing the TNG galaxy–halo connection using the spherical overdensity parameterization, but that information on larger scales, which is not captured by simple environmental parameters or cosmic web features, can further augment these models. Our study highlights the benefits of using interpretable ML algorithms to explain models of astrophysical phenomena, and the power of using GNNs to flexibly learn complex relationships directly from data while imposing constraints from physical symmetries.

79 ASTRONOMY AND ASTROPHYSICS↗