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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Minimizing Optimal Transport for Functions with Fixed-Size Nodal Sets

Consider the class of zero-mean functions with fixed L ∞ and L 1 norms and exactly N ϵ N nodal points. Which functions f minimize W p (f + ,f – ), the Wasserstein distance between the measures whose densities are the positive and negative parts? We provide a complete solution to this minimization problem on the line and the circle, which provides sharp constants for previously proven “uncertainty principle”-type inequalities, i.e., lower bounds on N • W p (f + ,f – ). We further show that, while such inequalities hold in many metric measure spaces, they are no longer sharp when the non-branching assumption is violated; indeed, for metric star-graphs, the optimal lower bound on W p (f + ,f – ) is not inversely proportional to the size of the nodal set, N. Here, based on similar reductions, we make connections between the analogous problem of minimizing W p (f + ,f – ) for f defined on Ω C R d with an equivalent optimal domain partition problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic conformational switching underlies TFIIH function in transcription and DNA repair and impacts genetic diseases

Transcription factor IIH (TFIIH) is a protein assembly essential for transcription initiation and nucleotide excision repair (NER). Yet, understanding of the conformational switching underpinning these diverse TFIIH functions remains fragmentary. TFIIH mechanisms critically depend on two translocase subunits, XPB and XPD. To unravel their functions and regulation, we build cryo-EM based TFIIH models in transcription- and NER-competent states. Using simulations and graph-theoretical analysis methods, we reveal TFIIH’s global motions, define TFIIH partitioning into dynamic communities and show how TFIIH reshapes itself and self-regulates depending on functional context. Our study uncovers an internal regulatory mechanism that switches XPB and XPD activities making them mutually exclusive between NER and transcription initiation. By sequentially coordinating the XPB and XPD DNA-unwinding activities, the switch ensures precise DNA incision in NER. Mapping TFIIH disease mutations onto network models reveals clustering into distinct mechanistic classes, affecting translocase functions, protein interactions and interface dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
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↗
DOE OSTI2025

Feynman path integrals for discrete-variable systems: Walks on Hamiltonian graphs

We propose a natural, parameter-free, discrete-variable formulation of Feynman path integrals. We show that for discrete-variable quantum systems, Feynman path integrals take the form of walks on the graph whose weighted adjacency matrix is the Hamiltonian. By working out expressions for the partition function and transition amplitudes of discretized versions of continuous-variable quantum systems, and then taking the continuum limit, we explicitly recover Feynman's continuous-variable path integrals. We also discuss the implications of our result.

Feynman diagrams↗
NASA NTRS1991

Large constraint length high speed viterbi decoder based on a modular hierarchial decomposition of the deBruijn graph

A method of formulating and packaging decision-making elements into a long constraint length Viterbi decoder which involves formulating the decision-making processors as individual Viterbi butterfly processors that are interconnected in a deBruijn graph configuration. A fully distributed architecture, which achieves high decoding speeds, is made feasible by novel wiring and partitioning of the state diagram. This partitioning defines universal modules, which can be used to build any size decoder, such that a large number of wires is contained inside each module, and a small number of wires is needed to connect modules. The total system is modular and hierarchical, and it implements a large proportion of the required wiring internally within modules and may include some external wiring to fully complete the deBruijn graph. pg,14.

Collins, Oliver↗
DOE OSTI2026

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗
DOE OSTI2026

Intelligent Experiments through Real-Time AI: Fast Data Processing and Autonomous Detector Control for High-Energy Nuclear Experiments

The aim of this project is to develop software and hardware for fast real-time data processing and autonomous detector control and calibration for the sPHENIX and the future EIC experiments. Below summarizes Georgia Tech team efforts in the past year: 1. We developed a real-time clustering algorithm and FPGA-based pipeline architecture for processing fired pixel data from ALPIDE sensors in sPHENIX experiments. Our Columnar Clustering Co-Design introduces a hardware-aware, stream-friendly approach that segments pixel data by column pairs using a Column Pair Clustering (CPC) strategy, followed by Cluster Stitching to merge adjacent subclusters. Implemented in Vitis HLS, the pipeline comprises five stages—read-in, subclustering, stitching, analysis, and write-out—connected by tagged HLS streams with custom end-of-event signaling for robust synchronization. We designed a pipelined dataflow model optimized for throughput, low latency, and minimal buffering, enabling scalable clustering across events of arbitrary size. Our system maintains spatial precision via center-of-mass and shape key extraction and efficiently handles edge cases such as fragmented or nested clusters. Compared against DBSCAN in both software and hardware, our approach demonstrates competitive performance under FPGA constraints. 2. We also conducted a comprehensive algorithm-to-hardware co-design of connected component analysis tailored for sPHENIX experiments, focusing on real-time, low-latency processing using FPGAs and High-Level Synthesis (HLS). Starting from a Python-based particle tracking pipeline, the team translated the core logic—graph traversal via DFS and Union-Find—into an HLS-compatible C++ model, replacing dynamic memory and recursion with static arrays and pipelined control flow. The final design includes a fully streamed and dataflow-compatible Union-Find kernel optimized across five iterations, incorporating loop pipelining, array partitioning, AXI/FIFO interface tuning, and function flattening. Experimental results show up to 14.8× speedup over the CPU baseline, reducing per-graph latency to 1.58 μs and demonstrating strong resource efficiency with only ~7k LUTs and zero BRAM usage. The design maintains functional correctness against the Python reference using a Python-based C-simulation framework and Mean Squared Error metrics. This work validates the potential of HLS-driven FPGA designs for edge-level HEP data acquisition, laying a scalable foundation for future integration with real-time detector pipelines and multi-graph processing systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

The case for a wet, warm climate on early Mars

The conditions under which Mars could have had a warm wet climate during its early evolution are explored by means of numerical simulations, incorporating more accurate data on the opacity of gaseous CO2 and H2O in the solar and thermal spectral regions (McClatchey et al., 1971) into the one-dimensional radiative-convective greenhouse model of Kasting and Ackerman (1986). The results are presented in extensive graphs and characterized in detail, with consideration of atmospheric CO2 loss rates, sources of atmospheric CO2, CO2 partitioning between atmosphere and hydrosphere, the Mars volatile inventory, the CO2 geochemical cycle, climate evolution, and observational tests. It is concluded that greenhouse conditions (requiring atmospheric CO2 of 1-5 bar) could have existed for a period of about 1 Gyr if the total surficial inventory of CO2 was 2-10 bar.

Pollack, J. B.↗
DOE OSTI2024

Distributed Multi-GPU Community Detection on Exascale Computing Platforms

Community detection is a fundamental operation in graph mining, and by uncovering hidden structures and patterns within complex systems it helps solve fundamental problems pertaining to social networks, such as information diffusion, epidemics, and recommender systems. Scaling graph algorithms for massive networks becomes challenging on modern distributed-memory multi-GPU (Graphics Processing Unit) systems due to limitations such as irregular memory access patterns, load imbalances, higher communication-computation ratios, and cross-platform support. We present a novel algorithm HiPDPL-GPU (distributed parallel Louvain) to address these challenges. We conduct experiments involving different partitioning techniques to achieve optimized performance of HiPDPL-GPU on the two largest supercomputers: Frontier and Summit. Remarkably, HiPDPL-GPU processes a graph with 4.2 billion edges in less than 3 minutes using 1024 GPUs. Qualitatively performance of HiPDPL-GPU is similar or better compared to other state-of-the-art CPU- and GPU-based implementations. While prior GPU implementations have predominantly employed CUDA, our first-of-its-kind implementation for community detection is cross-platform, accommodating both AMD and NVIDIA GPUs.

graph algorithms, high performance comptuing↗
NASA NTRS1985

A remark about pointed bubbles

The polymer expansion is a formal algebraic identity between a partition function and logarithm in statistical physics problems. The expansion gives a systematic method to control the free energy or to establish exponential tree-graph decay of connected correlations. Here, the convergence properties of the polymer expansion are analyzed in connection with three practical examples, including: intersecting bonds in chemical polymer chains; a connected closed hypersurface built from the (d-1)-faces of the d-dimensional unit cubes; and the set of Feynamn diagrams in the perturbation series of the Euclidean field theory partition function Z. The example of connected polymer chains is generalized to apply to other lattice models, including n-state Ising models at high temperature; short range lattice gases at high temperature; and weak coupling lattice field and gauge theories.

Garabedian, P. R.↗
DOE OSTI2024

Distributed Multi-GPU Community Detection on Exascale Computing Platforms

Community detection is a fundamental operation in graph mining, and by uncovering hidden structures and patterns within complex systems it helps solve fundamental problems pertaining to social networks, such as information diffusion, epidemics, and recommender systems. Scaling graph algorithms for massive networks becomes challenging on modern distributed-memory multi-GPU (Graphics Processing Unit) systems due to limitations such as irregular memory access patterns, load imbalances, higher communication-computation ratios, and cross-platform support. We present a novel algorithm HiPDPL-GPU (Distributed Parallel Louvain) to address these challenges. We conduct experiments involving different partitioning techniques to achieve an optimized performance of HiPDPL-GPU on the two largest supercomputers: Frontier and Summit. Remarkably, HiPDPL-GPU processes a graph with 4.2 billion edges in less than 3 minutes using 1024 GPUs. Qualitatively, the performance of HiPDPL-GPU is similar or better compared to other state-of-the-art CPU- and GPU-based implementations. While prior GPU implementations have predominantly employed CUDA, our first-of-its-kind implementation for community detection is cross-platform, accommodating both AMD and NVIDIA GPUs.

Sattar, Naw Safrin↗
NASA NTRS1988

Efficient parallel architecture for highly coupled real-time linear system applications

A systematic procedure is developed for exploiting the parallel constructs of computation in a highly coupled, linear system application. An overall top-down design approach is adopted. Differential equations governing the application under consideration are partitioned into subtasks on the basis of a data flow analysis. The interconnected task units constitute a task graph which has to be computed in every update interval. Multiprocessing concepts utilizing parallel integration algorithms are then applied for efficient task graph execution. A simple scheduling routine is developed to handle task allocation while in the multiprocessor mode. Results of simulation and scheduling are compared on the basis of standard performance indices. Processor timing diagrams are developed on the basis of program output accruing to an optimal set of processors. Basic architectural attributes for implementing the system are discussed together with suggestions for processing element design. Emphasis is placed on flexible architectures capable of accommodating widely varying application specifics.

Carroll, Chester C.↗
DOE OSTI2020

Triangle Counting with Cyclic Distributions

Triangles are the simplest non-trivial subgraphs and triangle counting is used in a number of different applications. The order in which vertices are processed in triangle counting strongly effects the amount of work that needs to be done (and thus the overall performance). Ordering vertices by degree has been shown to be one particularly effective ordering approach. However, for graphs with skewed degree distributions (such as power-law graphs), ordering by degree effects the distribution of work; parallelization must account for this distribution in order to balance work among workers. In this paper we provide an in- depth analysis of the ramifications of degree-based ordering on parallel triangle counting. We present approach for partitioning work in triangle counting, based on cyclic distribution and some surprisingly simple C++ implementations. Experimental results demonstrate the effectiveness of our approach, particularly for power-law (and social network) graphs.

Graph algorithms, parallel algorithms↗
NASA NTRS1989

Data traffic reduction schemes for Cholesky factorization on asynchronous multiprocessor systems

Communication requirements of Cholesky factorization of dense and sparse symmetric, positive definite matrices are analyzed. The communication requirement is characterized by the data traffic generated on multiprocessor systems with local and shared memory. Lower bound proofs are given to show that when the load is uniformly distributed the data traffic associated with factoring an n x n dense matrix using n to the alpha power (alpha less than or equal 2) processors is omega(n to the 2 + alpha/2 power). For n x n sparse matrices representing a square root of n x square root of n regular grid graph the data traffic is shown to be omega(n to the 1 + alpha/2 power), alpha less than or equal 1. Partitioning schemes that are variations of block assignment scheme are described and it is shown that the data traffic generated by these schemes are asymptotically optimal. The schemes allow efficient use of up to O(n to the 2nd power) processors in the dense case and up to O(n) processors in the sparse case before the total data traffic reaches the maximum value of O(n to the 3rd power) and O(n to the 3/2 power), respectively. It is shown that the block based partitioning schemes allow a better utilization of the data accessed from shared memory and thus reduce the data traffic than those based on column-wise wrap around assignment schemes.

Naik, Vijay K.↗
NASA NTRS1989

Wiring Viterbi decoders (splitting deBruijn graphs)

A new Viterbi decoder, capable of decoding convolutional codes with constraint lengths up to 15, is under development for the Deep Space Network (DSN). A key feature of this decoder is a two-level partitioning of the Viterbi state diagram into identical subgraphs. The larger subgraphs correspond to circuit boards, while the smaller subgraphs correspond to Very Large Scale Integration (VLSI) chips. The full decoder is built from identical boards, which in turn are built from identical chips. The resulting system is modular and hierarchical. The decoder is easy to implement, test, and repair because it uses a single VLSI chip design and a single board design. The partitioning is completely general in the sense that an appropriate number of boards or chips may be wired together to implement a Viterbi decoder of any size greater than or equal to the size of the module.

Collins, O.↗
DOE OSTI2022

DFSynthesizer: Dataflow-based Synthesis of Spiking Neural Networks to Neuromorphic Hardware

Spiking Neural Networks (SNNs) are an emerging computation model that uses event-driven activation and bio-inspired learning algorithms. SNN-based machine learning programs are typically executed on tile-based neuromorphic hardware platforms, where each tile consists of a computation unit called a crossbar, which maps neurons and synapses of the program. However, synthesizing such programs on an off-the-shelf neuromorphic hardware is challenging. This is because of the inherent resource and latency limitations of the hardware, which impact both model performance, e.g., accuracy, and hardware performance, e.g., throughput. We propose DFSynthesizer, an end-to-end framework for synthesizing SNN-based machine learning programs to neuromorphic hardware. The proposed framework works in four steps. First, it analyzes a machine learning program and generates SNN workload using representative data. Second, it partitions the SNN workload and generates clusters that fit on crossbars of the target neuromorphic hardware. Third, it exploits the rich semantics of the Synchronous Dataflow Graph (SDFG) to represent a clustered SNN program, allowing for performance analysis in terms of key hardware constraints such as number of crossbars, dimension of each crossbar, buffer space on tiles, and tile communication bandwidth. Finally, it uses a novel scheduling algorithm to execute clusters on crossbars of the hardware, guaranteeing hardware performance. We evaluate DFSynthesizer with 10 commonly used machine learning programs. Our results demonstrate that DFSynthesizer provides a much tighter performance guarantee compared to current mapping approaches.

Computer Science↗
NASA NTRS1988

Deconvolution results for wide field-of-view radiometer measurements of reflected solar radiation

The measurement of reflected solar radiation by spacecraft wide-field-of-view radiometers is considered analytically, and the method proposed by Smith (1987) for the solution of the discretized governing equations is described and demonstrated. The theoretical basis of the singular-value decomposition method (partitioning the albedo field into observable and unobservable components) is outlined; its application to Nimbus 7 ERB data is explained in detail; and numerical results are presented in graphs and maps and briefly characterized.

Smith, G. Louis↗
DOE OSTI2025

Graph neural networks for mechanical property prediction of 2D fiber composites

This work investigates the ability of graph neural networks (GNNs) to homogenize 2D fiber composite microstructures. We use different inhomogeneity and anisotropy indices to motivate and show that the Volume Elements (VEs) used in ML methods should ideally be far from their Representative Volume Element (RVE) size limit and, consequently, are notably anisotropic. Hence, training only the isotropic limit properties may not be acceptable. Another aspect is the need to normalize elastic stiffness values for ML, especially when high elastic contrast ratios are encountered between composite phases or in the material set. We introduce a normalization technique based on the mean-field method (MFM) to handle such high contrast ratios and train for the entire stiffness tensor. We show that the proposed GNN approaches exhibit high accuracy and efficiency compared to traditional methods and convolutional neural networks, utilizing unstructured graphs constructed from microstructure topology. Our model successfully predicts the stiffness tensor, peak strength under bulk damage, and brittle fracture initiation strength across diverse microstructure configurations while maintaining high accuracy even for extreme material contrasts and volume fractions. We also present a method to improve prediction accuracy for small dataset sizes using Voronoi partitioning.

Brittle strength↗