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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Science Opportunity Analyzer (SOA) Version 8

SOA allows scientists to plan spacecraft observations. It facilitates the identification of geometrically interesting times in a spacecraft s orbit that a user can use to plan observations or instrument-driven spacecraft maneuvers. These observations can then be visualized multiple ways in both two- and three-dimensional views. When observations have been optimized within a spacecraft's flight rules, the resulting plans can be output for use by other JPL uplink tools. Now in its eighth major version, SOA improves on these capabilities in a modern and integrated fashion. SOA consists of five major functions: Opportunity Search, Visualization, Observation Design, Constraint Checking, and Data Output. Opportunity Search is a GUI-driven interface to existing search engines that can be used to identify times when a spacecraft is in a specific geometrical relationship with other bodies in the solar system. This function can be used for advanced mission planning as well as for making last-minute adjustments to mission sequences in response to trajectory modifications. Visualization is a key aspect of SOA. The user can view observation opportunities in either a 3D representation or as a 2D map projection. Observation Design allows the user to orient the spacecraft and visualize the projection of the instrument field of view for that orientation using the same views as Opportunity Search. Constraint Checking is provided to validate various geometrical and physical aspects of an observation design. The user has the ability to easily create custom rules or to use official project-generated flight rules. This capability may also allow scientists to easily assess the cost to science if flight rule changes occur. Data Output allows the user to compute ancillary data related to an observation or to a given position of the spacecraft along its trajectory. The data can be saved as a tab-delimited text file or viewed as a graph. SOA combines science planning functionality unique to both JPL and the sponsoring spacecraft. SOA is able to ingest JPL SPICE Kernels that are used to drive the tool and its computations. A Percy search engine is then included that identifies interesting time periods for the user to build observations. When observations are then built, flight-like orientation algorithms replicate spacecraft dynamics to closely simulate the flight spacecraft s dynamics. SOA v8 represents large steps forward from SOA v7 in terms of quality, reliability, maintainability, efficiency, and user experience. A tailored agile development environment has been built around SOA that provides automated unit testing, continuous build and integration, a consolidated Web-based code and documentation storage environment, modern Java enhancements, and a focus on usability

Witoff, Robert J.↗
DOE OSTI2024

Quantum spatial search with multiple excitations

Spatial search is the problem of finding a marked vertex in a graph. A continuous-time quantum walk in the single-excitation subspace of an $n$ spin system solves the problem of spatial search by finding the marked vertex in $O(\sqrt{n})$ time. Here, we investigate a natural extension of the spatial search problem, marking multiple vertices of a graph, which are still marked with local fields. We prove that a continuous-time quantum walk in the $k$-excitation subspace of $n$ spins can determine the binary string of $k$ marked vertices with an asymptotic fidelity in time $O(\sqrt{n})$, despite the size of the state space growing as $O(n^k)$. Numerically, we show that this algorithm can be implemented with interactions that decay as $1/r^\alpha$, where $r$ is the distance between spins, and an $\alpha$ that is readily available in current ion trap systems.

Lewis, Dylan↗
DOE OSTI2026

Estimating CO 2 fluxes through integrating spatial and temporal input layers via deep learning algorithms

Background Accurate estimation of net ecosystem exchange of CO 2 fluxes (Fc) is essential for understanding carbon cycle processes and assessing ecosystem carbon budgets. However, conventional modeling approaches often emphasize temporal dynamics while overlooking the pronounced spatial heterogeneity within the footprint of eddy covariance (EC) towers, potentially limiting predictive accuracy and interpretability of Fc estimates. To address this challenge, we developed a spatiotemporal model that integrates high-resolution footprint-weighted spatial information with sequential environmental drivers. Results The integrated model combines a deeper graph convolutional network to characterize fine-scale spatial variability within EC footprints and a gated recurrent unit network to capture temporal dependencies in biophysical conditions. Using multi-year flux tower observations, remote sensing vegetation indices and footprint modeling, we evaluate the proposed method across three land cover types. This spatiotemporal model consistently outperforms temporal-only and spatial-only baselines, achieving the highest overall accuracy (R 2 = 0.9569) and the lowest RMSE (1.8128 μmol m −2 s −1 ) and MAE (1.1939 μmol m −2 s −1 ). Performance gains are particularly evident in ecosystems with strong vegetation heterogeneity, where spatial structure substantially modulates Fc variability. Conclusions This study demonstrates the importance of joint modeling spatial heterogeneity and temporal dynamics for improving Fc estimation and provides a robust method for advancing footprint-based Fc estimates across diverse ecosystems, supporting refined assessments of terrestrial carbon fluxes, and enhancing scientific foundations for carbon studies.

CO2 flux estimate↗
NASA NTRS1988

Structural dynamics analysis using an unsymmetric block Lanczos algorithm

A method for reducing the order of a dynamical model of a large structure with arbitrary damping is developed analytically and demonstrated. A Lanczos algorithm is described which can reduce square unsymmetric system matrices to block-tridiagonal form, and a procedure for defining the reduced-order model from the right and left Lanczos vectors is outlined. Results for sample problems involving the 8-DOF FEM model of a beam-rotor assembly subjected to random and stepped external forces are presented in extensive graphs and briefly characterized.

Craig, Roy R., Jr.↗
NASA NTRS1986

Dislocation model for aseismic crustal deformation at Hollister, California

A model of crustal deformation during the interseismic phase is developed and applied (using the improved Bayesian inversion algorithm described by Jackson and Matsu'ura, 1985) to trilateration data for the USGS Hollister (CA) network. In the model, rigid blocks in motion relative to each other experience friction only in a brittle upper zone, while their ductile lower zones slide freely; the Hollister model comprises five blocks and nine rectangular fault patches. The data and results are presented in tables, graphs, and maps and characterized in detail. The model predicts steady block motion on time scales between 10 yr and 1 Myr, with net motion across the San Andreas/Calaveras fault system 38 + or - 3 mm/yr and brittle/ductile transition depths ranging from 0.4 to 11 km. Two San Andreas segments with higher probabilities of moderate-to-large earthquakes are identified.

Matsuura, Mitsuhiro↗
NASA NTRS2011

Link Analysis in the Mission Planning Lab

The legacy communications link analysis software currently used at Wallops Flight Facility involves processes that are different for command destruct, radar, and telemetry. There is a clear advantage to developing an easy-to-use tool that combines all the processes in one application. Link Analysis in the Mission Planning Lab (MPL) uses custom software and algorithms integrated with Analytical Graphics Inc. Satellite Toolkit (AGI STK). The MPL link analysis tool uses pre/post-mission data to conduct a dynamic link analysis between ground assets and the launch vehicle. Just as the legacy methods do, the MPL link analysis tool calculates signal strength and signal- to-noise according to the accepted processes for command destruct, radar, and telemetry assets. Graphs and other custom data are generated rapidly in formats for reports and presentations. STK is used for analysis as well as to depict plume angles and antenna gain patterns in 3D. The MPL has developed two interfaces with the STK software (see figure). The first interface is an HTML utility, which was developed in Visual Basic to enhance analysis for plume modeling and to offer a more user friendly, flexible tool. A graphical user interface (GUI) written in MATLAB (see figure upper right-hand corner) is also used to quickly depict link budget information for multiple ground assets. This new method yields a dramatic decrease in the time it takes to provide launch managers with the required link budgets to make critical pre-mission decisions. The software code used for these two custom utilities is a product of NASA's MPL.

McCarthy, Jessica A.↗
NASA NTRS2010

Understanding the Scalability of Bayesian Network Inference Using Clique Tree Growth Curves

One of the main approaches to performing computation in Bayesian networks (BNs) is clique tree clustering and propagation. The clique tree approach consists of propagation in a clique tree compiled from a Bayesian network, and while it was introduced in the 1980s, there is still a lack of understanding of how clique tree computation time depends on variations in BN size and structure. In this article, we improve this understanding by developing an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN s non-root nodes to the number of root nodes, and (ii) the expected number of moral edges in their moral graphs. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for the total size of each set. For the special case of bipartite BNs, there are two sets and two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, where random bipartite BNs generated using the BPART algorithm are studied, we systematically increase the out-degree of the root nodes in bipartite Bayesian networks, by increasing the number of leaf nodes. Surprisingly, root clique growth is well-approximated by Gompertz growth curves, an S-shaped family of curves that has previously been used to describe growth processes in biology, medicine, and neuroscience. We believe that this research improves the understanding of the scaling behavior of clique tree clustering for a certain class of Bayesian networks; presents an aid for trade-off studies of clique tree clustering using growth curves; and ultimately provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms.

Mengshoel, Ole J.↗
DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Gauge loop-string-hadron formulation on general graphs and applications to fully gauge fixed Hamiltonian lattice gauge theory

We develop a gauge invariant, Loop-String-Hadron (LSH) based representation of SU(2) Yang-Mills theory defined on a general graph consisting of vertices and half-links. Inspired by weak coupling studies, we apply this technique to maximal tree gauge fixing. This allows us to develop a fully gauge-fixed representation of the theory in terms of LSH quantum numbers. We explicitly show how the quantum numbers in this formulation directly relate to the variables in the magnetic description. In doing so, we will also explain in detail how the Kogut-Susskind formulation, prepotentials, and point splitting work for general graphs. In the appendix of this work, we provide a self-contained exposition of the mathematical details of Hamiltonian pure gauge theories defined on general graphs.

Algorithms and Theoretical Developments↗
DOE OSTI2026

Linear complexity

We present factorization and solution phases for a new linear complexity direct solver designed for concurrent batch operations on fine-grained parallel architectures, for matrices amenable to hierarchical representation. We focus on the strong-admissibility-based $\mathscr{H}^{2}$ format, where strong recursive skeletonization factorization compresses remote interactions. We build upon previous implementations of $\mathscr{H}^{2}$ matrix construction for efficient factorization and solution algorithm design, which are illustrated graphically in stepwise detail. The algorithms are ‘blackbox’ in the sense that the only inputs are the matrix and right-hand side, without analytical or geometrical information about the origin of the system. We demonstrate linear complexity scaling in both time and memory on four representative families of dense matrices up to one million in size. Parallel scaling up to 16 threads is enabled by a multi-level matrix graph coloring and avoidance of dynamic memory allocations thanks to prefix-sum memory management. An experimental backward error analysis is included. We break down the timings of different phases, identify phases that are memory-bandwidth limited, and discuss alternatives for phases that may be sensitive to the trend to employ lower precisions for performance.

Boukaram, Wajih↗
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↗
DOE OSTI2026

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↗
DOE OSTI2024

Cluster expansion by transfer learning for phase stability predictions

Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster expansions provide accurate phase stability predictions but are computationally demanding to parameterize from first principles, especially for structures of low dimension or with a large number of components, such as interfaces or multimetal catalysts. We overcome this trade-off via transfer learning. Using Bayesian inference, we incorporate prior statistical knowledge from machine-learned and physics-based potentials, enabling us to sample the most informative configurations and to efficiently fit first-principles cluster expansions. Furthermore, this algorithm is tested on Pt:Ni, showing robust convergence of the mixing energies as a function of sample size with reduced statistical fluctuations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
NASA NTRS1986

Recent developments in rotary-wing aerodynamic theory

Current progress in the computational analysis of rotary-wing flowfields is surveyed, and some typical results are presented in graphs. Topics examined include potential theory, rotating coordinate systems, lifting-surface theory (moving singularity, fixed wing, and rotary wing), panel methods (surface singularity representations, integral equations, and compressible flows), transonic theory (the small-disturbance equation), wake analysis (hovering rotor-wake models and transonic blade-vortex interaction), limitations on computational aerodynamics, and viscous-flow methods (dynamic-stall theories and lifting-line theory). It is suggested that the present algorithms and advanced computers make it possible to begin working toward the ultimate goal of turbulent Navier-Stokes calculations for an entire rotorcraft.

Johnson, W.↗
NASA NTRS2011

NASA Tech Briefs, December 2011

Topics covered include: 1) SNE Industrial Fieldbus Interface; 2) Composite Thermal Switch; 3) XMOS XC-2 Development Board for Mechanical Control and Data Collection; 4) Receiver Gain Modulation Circuit; 5) NEXUS Scalable and Distributed Next-Generation Avionics Bus for Space Missions; 6) Digital Interface Board to Control Phase and Amplitude of Four Channels; 7) CoNNeCT Baseband Processor Module; 8) Cryogenic 160-GHz MMIC Heterodyne Receiver Module; 9) Ka-Band, Multi-Gigabit-Per-Second Transceiver; 10) All-Solid-State 2.45-to-2.78-THz Source; 11) Onboard Interferometric SAR Processor for the Ka-Band Radar Interferometer (KaRIn); 12) Space Environments Testbed; 13) High-Performance 3D Articulated Robot Display; 14) Athena; 15) In Situ Surface Characterization; 16) Ndarts; 17) Cryo-Etched Black Silicon for Use as Optical Black; 18) Advanced CO2 Removal and Reduction System; 19) Correcting Thermal Deformations in an Active Composite Reflector; 20) Umbilical Deployment Device; 21) Space Mirror Alignment System; 22) Thermionic Power Cell To Harness Heat Energies for Geothermal Applications; 23) Graph Theory Roots of Spatial Operators for Kinematics and Dynamics; 24) Spacesuit Soft Upper Torso Sizing Systems; 25) Radiation Protection Using Single-Wall Carbon Nanotube Derivatives; 26) PMA-PhyloChip DNA Microarray to Elucidate Viable Microbial Community Structure; 27) Lidar Luminance Quantizer; 28) Distributed Capacitive Sensor for Sample Mass Measurement; 29) Base Flow Model Validation; 30) Minimum Landing Error Powered-Descent Guidance for Planetary Missions; 31) Framework for Integrating Science Data Processing Algorithms Into Process Control Systems; 32) Time Synchronization and Distribution Mechanisms for Space Networks; 33) Local Estimators for Spacecraft Formation Flying; 34) Software-Defined Radio for Space-to-Space Communications; 35) Reflective Occultation Mask for Evaluation of Occulter Designs for Planet Finding; and 36) Molecular Adsorber Coating

Source record↗
DOE OSTI2026

LibraryX: A Framework for Cross-Library-Call Optimization

Scientific applications utilize performance libraries as a software engineering concept: these libraries encapsulate important and well-understood (mathematical) operations, allow for reuse, and are implemented and tuned by experts. Domain scientists then implement complex algorithms based on these domainspecific libraries. While individual library calls are optimized, larger performance gains across sequences of calls—sometimes spanning multiple libraries—are often unrealized, forcing a trade-off between performance and implementation complexity.To overcome this issue, we propose LibraryX, an approach and a system that allows for cross-library-call optimization even when library calls stem from multiple performance libraries. LibraryX annotates library calls with semantic information and optimizes entire directed acyclic graphs (DAGs) of calls dynamically using the SPIRAL code generation system. We demonstrate its effectiveness across a range of memory bound workloads, achieving significant speedups on Nvidia, AMD, and Intel accelerators compared to code using native libraries without cross-call optimization.

Rao, Sanil [Carnegie Mellon University,Department ↗
NASA NTRS1990

Cartesian-based control of a deformable robot manipulator

A control scheme for the 6-DOF Cincinnati-Milacron T3 robot arm is developed and demonstrated by means of numerical simulations. The arm is modeled as an open-loop articulated system with both actuators and position and velocity sensors at each joint, and a Cartesian-frame control algorithm is constructed in which (1) an adaptive scheme decouples the end-effector subsystem from the complex highly nonlinear main system and (2) a servo scheme drives the reduced system to follow a presumed end-effector trajectory on the basis of the Cartesian-frame feedback gains. The velocity transformation used to transfer the control forces from the Cartesian frame to joint-based space is explained, and the simulation results are presented in extensive graphs and diagrams. The control is found to respond well to system-topology changes and robot-environment impacts.

Chang, C. W.↗