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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

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↗
DOE OSTI2019

Alternative trajectories of electron density to plot the atomic connectivity graph in the region of nondirectional interactions

Model supramolecular associates possessing nondirectional intermolecular interactions were investigated in order to demonstrate the opportunity of plotting of an atomic connectivity graph based on trajectories of Hessian eigenvector of electron density corresponding to the largest eigenvalue. Such trajectories are a reasonable alternative to the gradient bond paths in the case of proximity of the latter to the T-shaped form upon the presence of parallel surface of the zero-flux of electron density in the neighborhood of gradient-based trajectory.

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

A graph embedding‐based approach for automatic cyber‐physical power system risk assessment to prevent and mitigate threats at scale

Abstract Power systems are facing an increasing number of cyber incidents, potentially leading to damaging consequences to both physical and cyber aspects. However, the development of analytical methods for the study of large‐scale power infrastructures as cyber‐physical systems is still in its early stages. Drawing inspiration from machine‐learning techniques, the authors introduce a method inspired by the principles of graph embedding that is tailored for quantitative risk assessment and the exploration of possible mitigation strategies of large‐scale cyber‐physical power systems. The primary advantage of the graph embedding approach lies in its ability to generate numerous random walks on a graph, simulating potential access paths. Meanwhile, it enables capturing high‐dimensional structures in low‐dimensional spaces, facilitating advanced machine‐learning applications, and ensuring scalability and adaptability for comprehensive network analysis. By employing this graph embedding‐based approach, the authors present a structured and methodical framework for risk assessment in cyber‐physical systems. The proposed graph embedding‐based risk analysis framework aims to provide a more insightful perspective on cyber‐physical risk assessment and situation awareness for power systems. To validate and demonstrate its applicability, the method has been tested on two cyber‐physical power system models: the Western System Coordinating Council (WSCC) 9‐Bus System and the Illinois 200‐Bus System , thereby showing its advantages in enhancing the accuracy of risk analysis and comprehensiveness of situational awareness.

Sun, Shining↗
DOE OSTI2024

Graph neural networks for CO 2 solubility predictions in Deep Eutectic Solvents

Deep Eutectic Solvents (DESs) are a promising class of solvents for CO 2 capture. DESs are complex mixtures that can be designed to optimize CO solubility and overall capture process efficiency. However, the vast design landscape of DES mixtures makes experimental investigation prohibitive; as such, there is a need for computational models that can quickly and efficiently navigate the design space and inform data collection efforts. In this work, we propose Graph Neural Network (GNN) models for predicting CO 2 solubility for DESs; the GNN leverages a mixture graph representation that captures the molecular structure of the DES components as well as their intermolecular interactions. Here, we compare the GNN framework against alternative architectures (neural networks, graph convolution networks, and random forests) and data representations (molecular fingerprints, sigma profiles, and graphs). We show that the proposed approach offers superior predictive performance; specifically, we show that solubility can be predicted reliably directly from molecular structure (without the need of using sigma profiles as proposed in previous studies). This result is important, as obtaining sigma profiles requires expensive density functional theory computations. We also explored the ability of GNNs to predict solubility for new DES mixtures and operating conditions. We found that the model extrapolates across temperature reliably. However, we also found deficiencies in the ability of the model to predict solubility for DES mixtures, pressures, and molar ratio not included in the training sets; we show that this is due to an inherent lack of chemical diversity in datasets available in the literature. The proposed computational capabilities can thus help navigate the design space of DES and inform data collection efforts. Our models, data, and benchmarks are shared as Python code implemented in Jupyter notebooks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗
NASA NTRS1980

Evaluation of a three-processor architecture for a satellite packet switch

The architecture of a microprocessor-based packet switch using three processors for use on-board satellites is presented. The operation of the switch involves three distinct functions, namely, the input, the routing and the output functions. Each of these functions is performed by one of the three microprocessors. The operation of the switch along with those of the corresponding software routines are explained. An expression for the throughput is presented. A queue theoretic model of the switch is developed. Analytical expressions for the overall average response time at the various queues are obtained. A number of graphs showing the average response time as a function of some parameters of the switch are also presented.

Arozullakh, M.↗
DOE OSTI2022

Metall: A persistent memory allocator for data-centric analytics

Data analytics applications transform raw input data into analytics-specific data structures before performing analytics. Unfortunately, such data ingestion steps are often more expensive than analytics. In addition, various types of NVRAM devices are already used in many HPC systems today. Such devices will be useful for storing and reusing data structures beyond a single process life cycle. We developed Metall, a persistent memory allocator built on top of the memory-mapped file mechanism. Metall enables applications to transparently allocate custom C++ data structures into various types of persistent memories. Metall incorporates a concise and high-performance memory management algorithm inspired by Supermalloc and the rich C++ interface developed by Boost.Interprocess library. On a dynamic graph construction workload, Metall achieved up to 11.7x and 48.3x performance improvements over Boost.Interprocess and memkind (PMEM kind), respectively. We also demonstrate Metall’s high adaptability by integrating Metall into a graph processing framework, GraphBLAS Template Library. Here this study’s outcomes indicate that Metall will be a strong tool for accelerating future large-scale data analytics by allowing applications to leverage persistent memory efficiently.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Neural Network and Regression Methods Demonstrated in the Design Optimization of a Subsonic Aircraft

The neural network and regression methods of NASA Glenn Research Center s COMETBOARDS design optimization testbed were used to generate approximate analysis and design models for a subsonic aircraft operating at Mach 0.85 cruise speed. The analytical model is defined by nine design variables: wing aspect ratio, engine thrust, wing area, sweep angle, chord-thickness ratio, turbine temperature, pressure ratio, bypass ratio, fan pressure; and eight response parameters: weight, landing velocity, takeoff and landing field lengths, approach thrust, overall efficiency, and compressor pressure and temperature. The variables were adjusted to optimally balance the engines to the airframe. The solution strategy included a sensitivity model and the soft analysis model. Researchers generated the sensitivity model by training the approximators to predict an optimum design. The trained neural network predicted all response variables, within 5-percent error. This was reduced to 1 percent by the regression method. The soft analysis model was developed to replace aircraft analysis as the reanalyzer in design optimization. Soft models have been generated for a neural network method, a regression method, and a hybrid method obtained by combining the approximators. The performance of the models is graphed for aircraft weight versus thrust as well as for wing area and turbine temperature. The regression method followed the analytical solution with little error. The neural network exhibited 5-percent maximum error over all parameters. Performance of the hybrid method was intermediate in comparison to the individual approximators. Error in the response variable is smaller than that shown in the figure because of a distortion scale factor. The overall performance of the approximators was considered to be satisfactory because aircraft analysis with NASA Langley Research Center s FLOPS (Flight Optimization System) code is a synthesis of diverse disciplines: weight estimation, aerodynamic analysis, engine cycle analysis, propulsion data interpolation, mission performance, airfield length for landing and takeoff, noise footprint, and others.

Hopkins, Dale A.↗
DOE OSTI2020

Transient flow modeling in fractured media using graphs

In this work, we describe a method to simulate transient fluid flows in fractured media using an approach based on graph theory. Our approach builds on past work where the graph-based approach was successfully used to simulate steady-state fluid flows in fractured media. We find a mean computational speedup of the order of 1400 from an ensemble of a 100 discrete fracture networks in contrast to the O(10 4 ) speedup that was obtained for steady-state flows earlier. However, the transient flows considered here involve an additional degree of complexity that was not present in the steady-state flows considered previously with a graph-based approach, that of time marching and solution of the flow equations within a time-stepping scheme. We verify our method with an analytical test case and demonstrate its use on a practical problem related to fluid flows in hydraulically fractured reservoirs. By enabling the study of transient flows, we create an opportunity for a wide set of possibilities where a steady-state approximation is not sufficient, such as the example motivated by hydraulic fracturing that we present here. This work validates the concept that graphs are able to reliably capture the topological properties of the fracture network and serve as effective surrogates in an uncertainty-quantification framework.

58 GEOSCIENCES↗
DOE OSTI2022

Learning Global Proliferation Expertise Evolution Using AI-Driven Analytics and Public Information

Detecting and anticipating global proliferation expertise and capability evolution from unstructured, noisy, and incomplete public data streams is a highly desired, but extremely challenging task. Here, in this article, we present our pioneering data-driven approach to support the non-proliferation mission to detect and explain the evolution of proliferation expertise and capability development globally from terabytes of publicly available information (PAI), focusing on our knowledge extraction pipeline and descriptive analytics. We first discuss how we fuse nine open-source data streams, including multilingual data, to convert 4 TB of unstructured data to structured knowledge and encode dynamically evolving proliferation expertise representations—content and context graphs. For this, we rely on natural language processing (NLP) and deep learning (DL) models to perform information extraction, topic modeling, and distributed text representation (aka embedding) learning. We then present interactive, usable, and explainable descriptive analytics to refine domain knowledge and present it in a human-understandable form. Finally, we introduce future work avenues that will leverage our dynamic knowledge representations and descriptive analytics to enable predictive and prescriptive inferences to achieve real-time domain understanding and contextual reasoning about global proliferation expertise and capability evolution.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
NASA NTRS1980

A microprocessor based high speed packet switch for satellite communications

The architectures of a single processor, a three processor, and a multiple processor system are described. The hardware circuits, and software routines required for implementing the three and multiple processor designs are presented. A bit-slice microprocessor was designed and microprogrammed. Maximum throughput was calculated for all three designs. Queue theoretic models for these three designs were developed and utilized to obtain analytical expressions for the average waiting times, overall average response times and average queue sizes. From these expressions, graphs were obtained showing the effect on the system performance of a number of design parameters.

Arozullah, M.↗
NASA NTRS1986

Pb, Sr, Nd, and Hf isotopic constraints on the origin of Hawaiian basalts and evidence for a unique mantle source

The isotopic Pb, Sr, Nd, and Hf compositions of rocks from nine Hawaiian volcanos are determined using the analytical procedures described by Tatsumoto and Unruh (1976) and Patchett and Tatsumoto (1980). The results are presented in graphs, tables, and maps and characterized in detail. The mantle plume, the oceanic lithosphere, and the depleted mantle are identified as distinct sources of the Hawaiian basalts, with different mechanisms responsible for the formation of shield-building tholeiites, late-stage alkalic rocks, and posterosional basalts. The uniqueness of the Hawaiian basalts and the possibility that the Koolau end member represents an undepleted 'primitive' mantle reservoir are considered.

Stille, P.↗
NASA NTRS1989

A finite-element method for large-amplitude, two-dimensional panel flutter at hypersonic speeds

The nonlinear flutter behavior of a two-dimensional panel in hypersonic flow is investigated analytically. An FEM formulation based unsteady third-order piston theory (Ashley and Zartarian, 1956; McIntosh, 1970) and taking nonlinear structural and aerodynamic phenomena into account is derived; the solution procedure is outlined; and typical results are presented in extensive tables and graphs. A 12-element finite-element solution obtained using an alternative method for linearizing the assumed limit-cycle time function is shown to give predictions in good agreement with classical analytical results for large-amplitude vibration in a vacuum and large-amplitude panel flutter, using linear aerodynamics.

Mei, Chuh↗
NASA NTRSDate not supplied

Planning for Compilation of a Quantum Algorithm for Graph Coloring

Recently, the problem of compiling general quantum algorithms for implementation on near-term quantum processors has been introduced to the AI community. Previous work demonstrated that temporal planning is an attractive approach for part of this compilation task, specifically, the routing of circuits that implement the Quantum Alternating Operator Ansatz (QAOA) applied to theMaxCut problem on a quantum processor architecture. In this paper, we extend the earlier work to route circuits that implement QAOAfor Graph Coloring problems. QAOA for coloring requires execution of more, and more complex, operations on the chip, which makes routing a more challenging problem. We evaluate the approach on state-of-the-art hardware architectures from leading quantum computing companies. Additionally, we investigate applying the planning approach to qubit initialization as well as routing. Our empirical evaluation shows that temporal planning compares well to reasonable analytic upper bounds [20], and that solving qubit initialization with a classical planner generally helps temporal planners in finding shorter-makespan compilations for QAOA for Graph Coloring.These advances suggest that temporal planning can be an effective approach for more complex quantum computing algorithms and architectures.

Minh Do↗
DOE OSTI2023

A dynamic model of wind turbine yaw for active farm control

This paper presents a graph-based dynamic yaw model to predict the dynamic response of the hub-height velocities and the power of a wind farm to a change in yaw. The model builds on previous work where the turbines define the nodes of the graph and the edges represent the interactions between turbines. Advances associated with the dynamic yaw model include a novel analytical description of the deformation of wind turbine wakes under yaw to represent the velocity deficits and a more accurate representation of the interturbine travel time of wakes. The accuracy of the model is improved by coupling it with time- and space-dependent estimates of the wind farm inflow based on real-time data from the wind farm. The model is validated both statically and dynamically using large-eddy simulations. An application of the model is presented that incorporates the model into an optimal control loop to control the farm power output.

17 WIND ENERGY↗
NASA NTRS1986

Turbulent solutions of the Navier-Stokes equations

Analytical and numerical approaches to the mechanics of turbulent flow are examined in a general introduction and illustrated with graphs. Topics discussed include the averaged and unaveraged basic equations, numerical solutions and methods, homogeneous fluctuations and turbulence with no mean flow, uniformly sheared fluctuations and turbulence, inhomogeneous fluctuations and turbulence in a developing shear layer, and steady-state homogeneous turbulence with a spatially periodic body force.

Deissler, R. G.↗
DOE OSTI2022

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

Abstract Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN surrogate for molecular design requires large-scale graph datasets and is usually a time-consuming process. Recent advances in GPUs and distributed computing open a path to reduce the computational cost for GCNN training effectively. However, efficient utilization of high performance computing (HPC) resources for training requires simultaneously optimizing large-scale data management and scalable stochastic batched optimization techniques. In this work, we focus on building GCNN models on HPC systems to predict material properties of millions of molecules. We use HydraGNN, our in-house library for large-scale GCNN training, leveraging distributed data parallelism in PyTorch. We use ADIOS, a high-performance data management framework for efficient storage and reading of large molecular graph data. We perform parallel training on two open-source large-scale graph datasets to build a GCNN predictor for an important quantum property known as the HOMO-LUMO gap. We measure the scalability, accuracy, and convergence of our approach on two DOE supercomputers: the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the Perlmutter system at the National Energy Research Scientific Computing Center (NERSC). We present our experimental results with HydraGNN showing (i) reduction of data loading time up to 4.2 times compared with a conventional method and (ii) linear scaling performance for training up to 1024 GPUs on both Summit and Perlmutter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗