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DOE OSTI2025

GSplit: Scaling Graph Neural Network Training on Large Graphs via Split-Parallelism

Graph neural networks (GNNs), an emerging class of machine learning models for graphs, have gained popularity for their superior performance in various graph analytical tasks. Mini-batch training is commonly used to train GNNs on large graphs, and data parallelism is the standard approach to scale mini-batch training across multiple GPUs. Data parallel approaches contain redundant work as subgraphs sampled by different GPUs contain significant overlap. To address this issue, we introduce a hybrid parallel mini-batch training paradigm called Split parallelism. Split parallelism avoids redundant work by splitting the sampling, loading, and training of each mini-batch across multiple GPUs. Split parallelism, however, introduces communication overheads that can be more than the savings from removing redundant work. We further present a lightweight partitioning algorithm that probabilistically minimizes these overheads. We implement spllit parllelism in GSplit and show that it outperforms state-of-the-art mini-batch training systems like DGL, Quiver, and P3.

Lim, Seung-Hwan [ORNL] (ORCID:0000000194616866)↗

DOE OSTI2026

Evaluating the Limits of QAOA Parameter Transfer at High-Rounds on Sparse Ising Models With Geometrically Local Cubic Terms

The emergent practical applicability of the Quantum Approximate Optimization Algorithm (QAOA) for approximate combinatorial optimization is a subject of considerable interest. One of the primary limitations of QAOA is the task of finding a set of good parameters, which is usually done using a variational optimization loop. Parameter transfer, or parameter concentration, is a phenomenon where QAOA angles trained on problem instances that are self-similar tend to perform well for other problem instances from that similar class. This suggests a potentially highly efficient and scalable non-variational learning method for QAOA angle finding. In this work, we systematically study QAOA parameter transferability from small problem sizes (16 and 27 decision variables) onto large problem instances (up to 156 qubits) for heavy-hex graph Ising models with geometrically local higher order terms using the Julia based QAOA simulation tool \texttt{JuliQAOA} to perform classical angle finding for up to $49$ QAOA layers ($p$). Parameter transfer of the fixed angles is validated using a combination of full statevector, Projected Entangled Pair States (PEPS), Matrix Product State (MPS), and LOWESA numerical simulations. We find that the QAOA parameter transfer from single instances applied to other (unseen) problem instances does not in general provide monotonically improving performance as a function of $p$ - there are many cases where the performance temporarily decreases as a function of $p$ - but despite this the transferred angles have a general trend of improved expectation value as the QAOA depth increases, in many cases converging close to the true ground-state energy of the $100+$ qubit instances. We also sample the hardware-compatible Ising models using the ensemble of transfer-learned QAOA parameters on several superconducting qubit IBM Quantum processors with 127, 133, and 156 qubits. We find continuous solution quality improvement of the hardware-compatible QAOA circuits run on the IBM NISQ processors up to $p=5$ on \texttt{ibm\_fez}, up to $p=9$ on \texttt{ibm\_torino}, and up to $p=10$ on \texttt{ibm\_pittsburgh}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

A physical basis for cosmological correlators from cuts

Significant progress has been made in our understanding of the analytic structure of FRW wavefunction coefficients, facilitated by the development of efficient algorithms to derive the differential equations they satisfy. Moreover, recent findings indicate that the twisted cohomology of the associated hyperplane arrangement defining FRW integrals overestimates the number of integrals required to define differential equations for the wave-function coefficient. We demonstrate that the associated dual cohomology is automatically organized in a way that is ideal for understanding and exploiting the cut/residue structure of FRW integrals. Utilizing this understanding, we develop a systematic approach to organize compatible sequential residues, which dictates the physical subspace of FRW integrals for any n -site, ℓ-loop graph. In particular, the physical subspace of tree-level FRW wavefunction coefficients is populated by differential forms associated to cuts/residues that factorize the integrand of the wavefunction coefficient into only flat space amplitudes. After demonstrating the validity of our construction using intersection theory, we develop simple graphical rules for cut tubings that enumerate the space of physical cuts and, consequently, differential forms without any calculation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

An open source knowledge graph ecosystem for the life sciences

Translational research requires data at multiple scales of biological organization. Advancements in sequencing and multi-omics technologies have increased the availability of these data, but researchers face significant integration challenges. Knowledge graphs (KGs) are used to model complex phenomena, and methods exist to construct them automatically. However, tackling complex biomedical integration problems requires flexibility in the way knowledge is modeled. Moreover, existing KG construction methods provide robust tooling at the cost of fixed or limited choices among knowledge representation models. PheKnowLator (Phenotype Knowledge Translator) is a semantic ecosystem for automating the FAIR (Findable, Accessible, Interoperable, and Reusable) construction of ontologically grounded KGs with fully customizable knowledge representation. The ecosystem includes KG construction resources (e.g., data preparation APIs), analysis tools (e.g., SPARQL endpoint resources and abstraction algorithms), and benchmarks (e.g., prebuilt KGs). We evaluated the ecosystem by systematically comparing it to existing open-source KG construction methods and by analyzing its computational performance when used to construct 12 different large-scale KGs. With flexible knowledge representation, PheKnowLator enables fully customizable KGs without compromising performance or usability.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1989

A real-time expert system for self-repairing flight control

An integrated environment for specifying, prototyping, and implementing a self-repairing flight-control (SRFC) strategy is described. At an interactive workstation, the user can select paradigms such as rule-based expert systems, state-transition diagrams, and signal-flow graphs and hierarchically nest them, assign timing and priority attributes, establish blackboard-type communication, and specify concurrent execution on single or multiple processors. High-fidelity nonlinear simulations of aircraft and SRFC systems can be performed off-line, with the possibility of changing SRFC rules, inference strategies, and other heuristics to correct for control deficiencies. Finally, the off-line-generated SRFC can be transformed into highly optimized application-specific real-time C-language code. An application of this environment to the design of aircraft fault detection, isolation, and accommodation algorithms is presented in detail.

Gaither, S. A.↗

DOE OSTI2026

Polynomial-time preparation of low-temperature Gibbs states for two-dimensional toric code

In this work, we propose a polynomial-time algorithm for preparing the Gibbs state of the two-dimensional toric code Hamiltonian at any temperature, starting from any initial state, significantly improving upon prior estimates that suggested exponential scaling with inverse temperature. We prove that fast mixing at low temperature for the two-dimensional toric code can be achieved by augmenting local jump operators with simple global jump operators, which enable efficient transitions between logical sectors. To establish tight lower bounds on the spectral gap, we introduce a new reduction method that eventually maps the problem to estimating the spectral gap of a perturbed graph Laplacian on a stair graph. Our proof also shows that the Lindblad dynamics with a digitally implemented low-temperature local Davies generator is able to efficiently drive the quantum state toward the ground state manifold.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1988

Element-by-element and implicit-explicit finite element formulations for computational fluid dynamics

Preconditioner algorithms to reduce the computational effort in FEM analyses of large-scale fluid-dynamics problems are presented. A general model problem is constructed on the basis of the convection-diffusion equation and the two-dimensional vorticity/stream-function formulation of the Navier-Stokes equations; this problem is then analyzed using element-by-element, implicit-explicit, and adaptive implicit-explicit approximation schemes. Numerical results for the two-dimensional advection and rigid-body rotation of a cosine hill, flow past a circular cylinder, and driven cavity flow are presented in extensive graphs and shown to be in good agreement with those obtained using implicit methods.

Tezduyar, T. E.↗

DOE OSTI2025

Quantum Hamiltonian algorithms for maximum independent sets

ABSTRACT We compare two quantum Hamiltonian algorithms that address the maximum independent set problem: one based on the emergent non-Abelian gauge matrix in adiabatic evolution of an energetically isolated manifold of states; the other based on designed application of single-qubit operations. We demonstrate that they are mathematically equivalent in the sense that one is the other’s interaction picture. Despite their mathematical equivalence, our numerical simulations show significant differences between them in performance, which is explained analytically. Intriguingly, this equivalence unveils that the PXP model, recently prominent in quantum dynamics research, can be viewed as quantum diffusion over the median graph of all independent sets governed by the non-Abelian gauge matrix.

Science & Technology - Other Topics↗

DOE OSTI2024

FORESTR: Finding, Organizing, Representing, Explaining, Summarizing, and Thinning Random forests

Random forests have become popular models used for data driven predictions. As a result, random forests are currently used or being considered for high-consequence mission applications in national security, such as the prediction of yield from optical signals and malware detection. While random forests may provide accurate predictions, the complexity of the algorithm causes a lack of interpretability. Random forests are an ensemble of regression or decision trees. Individual regression and decision trees are interpretable, but ensembles are inherently difficult to interpret due to the compilation of many models. We aim to increase the interpretability of random forests by finding patterns in the ensemble of trees that can be used to “thin” (or remove) trees. As a starting point, in this report, we develop a new distance metric for quantifying the similarity between trees based on their topologies (i.e., shapes). We base the metric on a novel distance metric for graphs that is a proper mathematical distance, is invariant to transformations, has registration between graphs, and computes topological evolutions between graphs. We use the tree distance metric to compute tree statistics such as a “mean tree” and to identify clusters of trees. We apply the developed methodology to a toy dataset and a mission relevant product inspection dataset to demonstrate how the metric can provide insight into random forests. Furthermore, we discuss the limitations of the approach and ideas for future research into how the metric could be used as a thinning tool to develop less complex models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Randomized Algorithms for Symmetric Nonnegative Matrix Factorization

Symmetric Nonnegative Matrix Factorization (SymNMF) is a technique in data analysis and machine learning that approximates a matrix with a product of a nonnegative, low-rank matrix and it transpose. To design faster and more scalable algorithms for SymNMF we develop two randomized algorithms for its computation. The first method uses randomized matrix sketching to compute an initial low-rank approximation to the input matrix and proceeds to uses this as a low-rank input to rapidly compute a SymNMF. The second methods uses randomized leverage score sampling to approximately solve constrained least squares problems. Many successful methods for SymNMF rely on (approximately) solving sequences of constrained least squares problems. Here, we prove theoretically that leverage score sampling can approximately solve constrained least squares problems to e-accuracy. Finally we demonstrate both methods work in practice by applying them to graph clustering tasks on large real world data sets. These experiments show that our methods approximately maintain solution quality and achieve significant speed ups for both large dense and large sparse problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Computing Sparse Tensor Decompositions via Chapel and C++/MPI Interoperability without Intermediate I/O

We extend an existing approach for efficient use of shared mapped memory across Chapel and C++ for graph data stored as 1-D arrays to sparse tensor data stored using a combination of 2-D and 1-D arrays. We describe the specific extensions that provide use of shared mapped memory tensor data for a particular C++ tensor decomposition tool called GentenMPI. We then demonstrate our approach on several real-world datasets, providing timing results that illustrate minimal overhead incurred using this approach. Finally, we extend our work to improve memory usage and provide convenient random access to sparse shared mapped memory tensor elements in Chapel, while still being capable of leveraging high performance implementations of tensor algorithms in C++.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1993

Applications of active adaptive noise control to jet engines

During phase 2 research on the application of active noise control to jet engines, the development of multiple-input/multiple-output (MIMO) active adaptive noise control algorithms and acoustic/controls models for turbofan engines were considered. Specific goals for this research phase included: (1) implementation of a MIMO adaptive minimum variance active noise controller; and (2) turbofan engine model development. A minimum variance control law for adaptive active noise control has been developed, simulated, and implemented for single-input/single-output (SISO) systems. Since acoustic systems tend to be distributed, multiple sensors, and actuators are more appropriate. As such, the SISO minimum variance controller was extended to the MIMO case. Simulation and experimental results are presented. A state-space model of a simplified gas turbine engine is developed using the bond graph technique. The model retains important system behavior, yet is of low enough order to be useful for controller design. Expansion of the model to include multiple stages and spools is also discussed.

Shoureshi, Rahmat↗

NASA NTRS1998

LAPS Lidar Measurements at the ARM Alaska Northslope Site (Support to FIRE Project)

This report consists of data summaries of the results obtained during the May 1998 measurement period at Barrow Alaska. This report does not contain any data interpretation or analysis of the results which will follow this activity. This report is forwarded with a data set on magnetic media which contains the reduced data from the LAPS lidar in 15 minute intervals. The data was obtained during the period 15-30 May 1998. The measurement period overlapped with several aircraft flights conducted by NASA as part of the FIRE project. The report contains a summary list of the data obtained plus figures that have been prepared to help visualize the measurement periods. The order of the presentation is as follows: Section 1. A copy of the Statement of Work for the planned activity of the second measurement period at the ARM Northslope site is provided. Section 2. A list of the data collection periods shows the number of one minute data records stored during each hour of operation and the corresponding size (Mbytes) of the one hour data folders. The folder and file names are composed from the year, month, day, hour and minute. The date/time information is given in UTC for easier comparison with other data sets. Section 3. A set of 4 comparisons between the LAPS lidar results and the sondes released by the ARM scientists from a location nearby the lidar. The lidar results show the +/- 1 sigma statistical error on each of the independent 75 m altitude bins of the data. This set of 4 comparisons was used to set and validate the calibration value which was then used for the complete data set. Section 4. A set of false color figures with up to 10 hours of specific humidity measurements are shown in each graph. Two days of measurements are shown on each page. These plots are crude representations of the data and permit a survey which indicates when the clouds were very low or where interesting events may occur in the results. These plots are prepared using the real time sequence plot program which has no smoothing in either the altitude or time (except that you are allowed to pick the integration time and time step. All of these plots were prepared with 15 minute integration and 5 minute time step. Section 5. A set of time sequence data for all of the extended observation periods are shown with a smoothing algorithm from the Matlab plotting library. Most of these data are integrated for 5 minutes and stepped at I minute intervals but several plots are shown with both 15 minute integration and 5 minute steps. The upper level on these data was selected and converted to the white background where the error in the specific humidity reached 25%. Section 6. The set of one hour integrated plots shown with up to 4 hours per page are provided- from the real time analysis snapshot program. The only difference in these plots and the real time display is that the plots are stopped at an altitude where the error appears to be too large for the data to contain any meaningful information.

Philbrick, C. Russell↗

NASA NTRS2013

Enhanced Contact Graph Routing (ECGR) MACHETE Simulation Model

Contact Graph Routing (CGR) for Delay/Disruption Tolerant Networking (DTN) space-based networks makes use of the predictable nature of node contacts to make real-time routing decisions given unpredictable traffic patterns. The contact graph will have been disseminated to all nodes before the start of route computation. CGR was designed for space-based networking environments where future contact plans are known or are independently computable (e.g., using known orbital dynamics). For each data item (known as a bundle in DTN), a node independently performs route selection by examining possible paths to the destination. Route computation could conceivably run thousands of times a second, so computational load is important. This work refers to the simulation software model of Enhanced Contact Graph Routing (ECGR) for DTN Bundle Protocol in JPL's MACHETE simulation tool. The simulation model was used for performance analysis of CGR and led to several performance enhancements. The simulation model was used to demonstrate the improvements of ECGR over CGR as well as other routing methods in space network scenarios. ECGR moved to using earliest arrival time because it is a global monotonically increasing metric that guarantees the safety properties needed for the solution's correctness since route re-computation occurs at each node to accommodate unpredicted changes (e.g., traffic pattern, link quality). Furthermore, using earliest arrival time enabled the use of the standard Dijkstra algorithm for path selection. The Dijkstra algorithm for path selection has a well-known inexpensive computational cost. These enhancements have been integrated into the open source CGR implementation. The ECGR model is also useful for route metric experimentation and comparisons with other DTN routing protocols particularly when combined with MACHETE's space networking models and Delay Tolerant Link State Routing (DTLSR) model.

Segui, John S.↗

NASA NTRS1995

Model checking

Automatic formal verification methods for finite-state systems, also known as model-checking, successfully reduce labor costs since they are mostly automatic. Model checkers explicitly or implicitly enumerate the reachable state space of a system, whose behavior is described implicitly, perhaps by a program or a collection of finite automata. Simple properties, such as mutual exclusion or absence of deadlock, can be checked by inspecting individual states. More complex properties, such as lack of starvation, require search for cycles in the state graph with particular properties. Specifications to be checked may consist of built-in properties, such as deadlock or 'unspecified receptions' of messages, another program or implicit description, to be compared with a simulation, bisimulation, or language inclusion relation, or an assertion in one of several temporal logics. Finite-state verification tools are beginning to have a significant impact in commercial designs. There are many success stories of verification tools finding bugs in protocols or hardware controllers. In some cases, these tools have been incorporated into design methodology. Research in finite-state verification has been advancing rapidly, and is showing no signs of slowing down. Recent results include probabilistic algorithms for verification, exploitation of symmetry and independent events, and the use symbolic representations for Boolean functions and systems of linear inequalities. One of the most exciting areas for further research is the combination of model-checking with theorem-proving methods.

Dill, David L.↗

NASA NTRS2009

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

Bayesian networks (BNs) are used to represent and efficiently compute with multi-variate probability distributions in a wide range of disciplines. One of the main approaches to perform computation in BNs is clique tree clustering and propagation. In this approach, BN computation consists of propagation in a clique tree compiled from a Bayesian network. There is a lack of understanding of how clique tree computation time, and BN computation time in more general, depends on variations in BN size and structure. On the one hand, complexity results tell us that many interesting BN queries are NP-hard or worse to answer, and it is not hard to find application BNs where the clique tree approach in practice cannot be used. On the other hand, it is well-known that tree-structured BNs can be used to answer probabilistic queries in polynomial time. In this article, we develop 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, or (ii) the expected number of moral edges in their moral graphs. Our approach is based on combining analytical and experimental results. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for each set. For the special case of bipartite BNs, we consequently have two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, we systematically increase the degree of the root nodes in bipartite Bayesian networks, and find that root clique growth is well-approximated by Gompertz growth curves. It is believed that this research improves the understanding of the scaling behavior of clique tree clustering, provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms, and presents an aid for analytical trade-off studies of clique tree clustering using growth curves.

Mengshoel, Ole Jakob↗

NASA NTRS2011

NASA Tech Briefs, October 2011

Topics covered include: Laser Truss Sensor for Segmented Telescope Phasing; Qualifications of Bonding Process of Temperature Sensors to Deep-Space Missions; Optical Sensors for Monitoring Gamma and Neutron Radiation; Compliant Tactile Sensors; Cytometer on a Chip; Measuring Input Thresholds on an Existing Board; Scanning and Defocusing Properties of Microstrip Reflectarray Antennas; Cable Tester Box; Programmable Oscillator; Fault-Tolerant, Radiation-Hard DSP; Sub-Shot Noise Power Source for Microelectronics; Asynchronous Message Service Reference Implementation; Zero-Copy Objects System; Delay and Disruption Tolerant Networking MACHETE Model; Contact Graph Routing; Parallel Eclipse Project Checkout; Technique for Configuring an Actively Cooled Thermal Shield in a Flight System; Use of Additives to Improve Performance of Methyl Butyrate-Based Lithium-Ion Electrolytes; Li-Ion Cells Employing Electrolytes with Methyl Propionate and Ethyl Butyrate Co-Solvents; Improved Devices for Collecting Sweat for Chemical Analysis; Tissue Photolithography; Method for Impeding Degradation of Porous Silicon Structures; External Cooling Coupled to Reduced Extremity Pressure Device; A Zero-Gravity Cup for Drinking Beverages in Microgravity; Co-Flow Hollow Cathode Technology; Programmable Aperture with MEMS Microshutter Arrays; Polished Panel Optical Receiver for Simultaneous RF/Optical Telemetry with Large DSN Antennas; Adaptive System Modeling for Spacecraft Simulation; Lidar-Based Navigation Algorithm for Safe Lunar Landing; Tracking Object Existence From an Autonomous Patrol Vehicle; Rad-Hard, Miniaturized, Scalable, High-Voltage Switching Module for Power Applications; and Architecture for a 1-GHz Digital RADAR.

Source record↗

DOE OSTI2025

COMPASS-FME Synoptic Sites Level 1 Sensor Data v2-1

This is the version 2-1 Level 1 (L1) data release for COMPASS-FME environmental sensors located at our synoptic field sites. COMPASS-FME is studying sites in two distinct regions, the Chesapeake Bay and the Western Lake Erie Basin. We established the network at seven "synoptic" (observational) sites along the Chesapeake Bay and Lake Erie coastlines, collectively generating over three million observations per month, to track and comprehend environmental changes where land and water intersect. Additionally, the two regions provide an interesting contrast of saltwater and freshwater coasts that allow us to differentiate the impacts of inundation and coastal water chemistries in two nationally important coastal systems. L1 data are close to raw, but are units-transformed and have out-of-instrument-bounds, out-of-service, and outlier flags added. Duplicates and missing data are removed but otherwise these data are not filtered, and have not been subject to any additional algorithmic or human QA/QC. Any scientific analyses of L1 data should be performed with care. **This dataset will be updated quarterly with new data for the duration of the project** This dataset includes: - An overall dataset README file that describes the current version, gives citation and contact information, etc. - Site- and year-specific folders, each holding up to 12 CSV (comma separated value) data files for each site and plot in that year. - Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, as well as a general description of the site. - Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are normally logged every 15 minutes. Please see v2-0 Synoptic L1 Sensor Package Quick Start.pdf for detailed information on data package structure, temporal coverage, and versioning. This dataset was updated 2026-03-12: (i) data now go through 2025-12-31 (previous end was 2025-06-30) and (ii) dataset and file names updated to “…v2-1” (previously was “v2-0”).

54 ENVIRONMENTAL SCIENCES↗