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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Strategies for concurrent processing of complex algorithms in data driven architectures

The results of ongoing research directed at developing a graph theoretical model for describing data and control flow associated with the execution of large grained algorithms in a spatial distributed computer environment is presented. This model is identified by the acronym ATAMM (Algorithm/Architecture Mapping Model). The purpose of such a model is to provide a basis for establishing rules for relating an algorithm to its execution in a multiprocessor environment. Specifications derived from the model lead directly to the description of a data flow architecture which is a consequence of the inherent behavior of the data and control flow described by the model. The purpose of the ATAMM based architecture is to optimize computational concurrency in the multiprocessor environment and to provide an analytical basis for performance evaluation. The ATAMM model and architecture specifications are demonstrated on a prototype system for concept validation.

Stoughton, John W.↗
DOE OSTI2026

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗
DOE OSTI2023

The sequence of prime gaps is graphic

Let us call a simple graph on $n$ ≥ 2 vertices a prime gap graph if its vertex degrees are 1 and the first $n$ - 1 prime gaps. We show that such a graph exists for every large n, and in fact for every $n$ ≥ 2 if we assume the Riemann hypothesis. Moreover, an infinite sequence of prime gap graphs can be generated by the so-called degree preserving growth process. This is the first time a naturally occurring infinite sequence of positive integers is identified as graphic. That is, we show the existence of an interesting, and so far unique, infinite combinatorial object.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The connection between the chromatic numbers of a hypergraph and its 1-intersection graph

A well known problem from an excellent book of Lovász states that any hypergraph with the property that no pair of hyperedges intersect in exactly one vertex can be properly 2-colored. Motivated by this as well as recent works of Keszegh and of Gyárfás et al. we study the 1-intersection graph of a hypergraph. The 1-intersection graph encodes those pairs of hyperedges in a hypergraph that intersect in exactly one vertex. We prove for k ϵ {2, 4} that all hypergraphs whose 1-intersection graph is k-partite can be properly k-colored.

1-intersection graph of hypergraphs↗
DOE OSTI2020

Threat Reduction Research Networks: Fostering Sustainable Collaborations Through Trainings for Genomics for Biosurveillance

Scientific research communities can be represented as heterogeneous or multidimensional networks encompassing multiple types of entities and relationships. These networks might include researchers, institutions, meetings, and publications, connected by relationships like authorship, employment, and attendance. We describe a method for efficiently and flexibly capturing, storing, and extracting information from multidimensional scientific networks using a graph database. The database structure is based on an ontology that captures allowable types of entities and relationships. This allows us to construct a variety of projections of the underlying multidimensional graph through database queries to answer specific research questions. We demonstrate this process through a study of the U.S. Biological Threat Reduction Program (BTRP), which seeks to develop Threat Reduction Networks to build and strengthen a sustainable international community of biosecurity, biosafety, and biosurveillance experts to address shared biological threat reduction challenges. Networks like these create connectional intelligence among researchers and institutions around the world, and are central to the concept of cooperative threat reduction. Our analysis focuses on a series of seven BTRP genome sequencing training workshops, showing how they created a growing network of participants and countries over time, which is also reflected in coauthorship relationships among attendees. By capturing concept and relationship hierarchies, our ontology-based approach allows us to pose general or specific questions about networks within the same framework. This approach can be applied to other research communities or multidimensional social networks to capture, analyze, and visualize different types of interactions and how they change over time.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1966

Flowgraph techniques for closed systems.

Flowgraph techniques for closed systems, discussing properties, approximation method, topology equation, frequency response, constraints, oscillatory and stochastic processes, etc

HARMONIC OSCILLATOR↗
NASA NTRS1973

The electrostatic storage tube

An electrostatic camera system is discussed which is based on the electrostatic storage tube. The development of the system was begun following a series of experiments which indicated that the device offers signficantly improved performance over currently available devices. The approach used in developing the high performance camera involves: converting the input image to an electron image at low loss, applying a low noise gain process, and storing the resulting charge pattern in a low-loss target. The basic processes and elements of the electrostatic storage tube are illustrated and discussed. Graphs that depict the camera performance characteristics are included.

Rutherford, R. E., Jr.↗
NASA NTRS1990

Scientific data visualization software - Trends and directions

Scientific data visualization has finally come of age as an important and accepted discipline. While scientists have been using computer graphics to visualize experimental data and computational results for at least 30 years, recent improvements in cost/performance of graphics workstations, more readily available software, and a new-found identity based on the report "Visualization in Scientific Computing" (McCormick, DeFanti, and Brown, 1987) have solidified the discipline. The thesis here is that scientists are forced to work too hard to create these visualizations, but that the evolving set of visualization tools can greatly reduce the requisite effort. The architecture of a new class of software can lead to a more widespread availability of interactive visualization tools, which can make the process of creating a visualization as simple as doing interactive chart and graph layout.

Foley, James D.↗
NASA NTRS1991

Spatial deadlocks in task-level planning

We will formulate the problem of resolving spatial (space occupancy and support-stability) interactions in terms of tools developed in Operating Systems for the problems of deadlocks and synchronization. We show how to construct state graphs and to detect resource contentions and deadlocks from these state graphs. We describe an algorithm, called CONTAC, to deal with deadlocks where 'processes' represent the ordered motions of parts. The algorithm is a monitor-like process using preventative preemptive protocol to resolve higher-degree deadlocks. We develop the representation for knowledge about current allocations, pending requests, and synchronization constraints, to generate a contention-free sequence of actions. In this paper we focus on modeling deadlocks which are manifestations of spatial interactions.

Doshi, Rajkumar S.↗
NASA NTRSDate not supplied

Multi-Domain Routing in Delay Tolerant Networks

The goal of Delay Tolerant Networking (DTN) is to provide the missing ingredient for the ever-growing collection of communicating nodes in our solar system to become a Solar System Internet (SSI). Great strides have been made in modeling particular types of DTNs, such as schedule- or discovery-based. Now, analogously to the Internet, these smaller DTNs can be considered routing domains which must be stitched together to form the overall SSI. In this paper, we propose a framework for cross-domain routing in DTNs as well as methodologies for detecting these sub-domains. Example time-varying networks are given to demonstrate the techniques proposed. A basic component is the mathematical theory of sheaves, which unifies the underlying model of DTN routing algorithms, by giving rise to routing sheaves – these can be defined for the dynamic and scheduled networks as noted above, and can also be used to define the interfaces between these domains in order to route across them. An immediate application would be routing across discovery-based networks connected by scheduled networks. These DTN subdomains remain elusive, however, and need to become well-defined and properly sized for tractable computability. In particular, a balance must be determined between areas that are too large (i.e. large matrix computations) versus areas that are too small (i.e. “many” single-noded domains). Moreover, the connections between the domains should, at least locally, be chosen to optimize data flow and connectivity: we address this in three ways. First, tools from persistent homology are given to understand underlying structures, reminiscent of hierarchies in the Internet Protocol (IP) addressing. Second, we construct a notion of temporal graph curvature based on network geometry to analyze flows induced by dynamical processes on these networks. Finally, Schrodinger Bridges, a tool arising from statistical physics, are proposed as a method of constructing flows on time-evolving networks with desirable properties such as speed, robustness, and load sensitivity. We construct an approach to temporal hypergraphs to simultaneously model unicast, multicast, and broadcast, using the language of scheme theory, and then consider DTN network coding as a way to achieve network-level computation and organization. The paper concludes with a discussion and ideas for future work.

Alan Hylton↗
DOE OSTI2024

A low-latency graph computer to identify metastable particles at the Large Hadron Collider for real-time analysis of potential dark matter signatures

Abstract Image recognition is a pervasive task in many information-processing environments. We present a solution to a difficult pattern recognition problem that lies at the heart of experimental particle physics. Future experiments with very high-intensity beams will produce a spray of thousands of particles in each beam-target or beam-beam collision. Recognizing the trajectories of these particles as they traverse layers of electronic sensors is a massive image recognition task that has never been accomplished in real time. We present a real-time processing solution that is implemented in a commercial field-programmable gate array using high-level synthesis. It is an unsupervised learning algorithm that uses techniques of graph computing. A prime application is the low-latency analysis of dark-matter signatures involving metastable charged particles that manifest as disappearing tracks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Universal Workflow Language and Software Enable Geometric Learning and FAIR Scientific Protocol Reporting

Written language and conventional data structures for representing scientific procedures suffer from low process detail, often fail to accurately represent protocols, and lack universality. New strategies for the handling of experimental data are needed to provide viable process information for both humans and machines. In this work, we present the universal workflow language (UWL) and interface (UWLi). UWL is a findable, accessible, interoperable, and reusable (FAIR)-compatible, graph-based data architecture that can capture arbitrary scientific procedures through workflow representation, and UWLi is an accompanying software package for building, manipulating, and interpreting UWL entries. The UWL format was found to be highly effective in identifying deficiencies in the reported process details of high-impact, peer-reviewed scientific journals, and in simulated scenarios, the graph format was shown to be more effective than conventional methods in predictively modeling the outcome of diverse scientific protocols. Implementation of UWL could enable more accurate scientific communication and more impactful process datasets.

14 SOLAR ENERGY↗
DOE OSTI2021

Optimizing FPGA-based Accelerator Design for Large-Scale Molecular Similarity Search (Special Session Paper)

Molecular similarity search has been widely used in drug discovery to rapidly identify structurally similar compounds from large molecular databases. With the increasing size of chemical libraries, there is growing interest in the efficient ac- celeration of large-scale similarity search. Existing works mainly focus on CPU and GPU to accelerate the computation of Tatimoto coefficient in measuring the pairwise similarity between different molecular fingerprints. In this paper, we propose and optimize an FPGA-based accelerator design on exhaustive and approximate search algorithms. On exhaustive search using BitBound & fold- ing, we analyze the similarity cutoff and folding level relationship with search speedup and accuracy, and propose a scalable on- the-fly query engine on FPGAs to reduce the resource utilization and pipeline interval. We achieve a 450 million compounds-per- second processing throughput for a single query engine. On approximate search using hierarchical navigable small world (HNSW), a popular algorithm with high recall and query speed, we propose an FPGA-based graph traversal engine to utilize high throughput register array based priority queue and fine- grained distance calculation engine to increase the processing capability. Experimental results show that the proposed FPGA- based HNSW implementation achieves a 35× speedup than existing works on CPU. To the best of our knowledge, our FPGA- based implementation is the first attempt to accelerate molecular similarity search on FPGA and has the highest performance among existing approaches.

Peng, Hongwu↗
DOE OSTI2022

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗
NASA NTRS2000

JavaGenes: Evolving Graphs with Crossover

Genetic algorithms usually use string or tree representations. We have developed a novel crossover operator for a directed and undirected graph representation, and used this operator to evolve molecules and circuits. Unlike strings or trees, a single point in the representation cannot divide every possible graph into two parts, because graphs may contain cycles. Thus, the crossover operator is non-trivial. A steady-state, tournament selection genetic algorithm code (JavaGenes) was written to implement and test the graph crossover operator. All runs were executed by cycle-scavagging on networked workstations using the Condor batch processing system. The JavaGenes code has evolved pharmaceutical drug molecules and simple digital circuits. Results to date suggest that JavaGenes can evolve moderate sized drug molecules and very small circuits in reasonable time. The algorithm has greater difficulty with somewhat larger circuits, suggesting that directed graphs (circuits) are more difficult to evolve than undirected graphs (molecules), although necessary differences in the crossover operator may also explain the results. In principle, JavaGenes should be able to evolve other graph-representable systems, such as transportation networks, metabolic pathways, and computer networks. However, large graphs evolve significantly slower than smaller graphs, presumably because the space-of-all-graphs explodes combinatorially with graph size. Since the representation strongly affects genetic algorithm performance, adding graphs to the evolutionary programmer's bag-of-tricks should be beneficial. Also, since graph evolution operates directly on the phenotype, the genotype-phenotype translation step, common in genetic algorithm work, is eliminated.

Globus, Al↗
DOE OSTI2026

Hybrid Quantum–Classical Graph Transformers for Efficient Sentiment Analysis

Quantum Machine Learning (QML) offers a promising paradigm that leverages quantum computing principles to develop efficient and expressive models for learning from complex and structured data. Recent advances in natural language processing (NLP) and artificial intelligence (AI) have demonstrated capabilities in understanding, generating, and reasoning over linguistic and multimodal information. In this work, we present the Quantum Graph Transformer (QGT), a hybrid quantum–classical architecture that extends graph transformer capabilities through quantum self-attention. The QGT models variable-length sentences as token graphs, where both the embedding encoding and the self-attention mechanisms are implemented using parameterized quantum circuits (PQCs), enabling efficient contextual learning with significantly fewer trainable parameters. We train QGT using both fully connected and 𝑘 -nearest-neighbor graph structures and evaluate it on five benchmark sentiment-classification datasets. Experimental results show that QGT consistently achieves higher or comparable accuracy to existing quantum NLP models and outperforms a Classical Graph Transformer (CGT) baseline with identical architecture, achieving 29.4 × fewer parameters while requiring 3–5 × fewer samples to reach comparable performance. These findings highlight the potential of graph-based quantum models as scalable and data-efficient architectures for natural language understanding.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

AWB-GCN: A Graph Convolutional Network Accelerator with Runtime Workload Rebalancing

The recent development of deep learning has been mostly focusing on Euclidean data, such as images, videos, audios, etc. However, most real-world information and relation are often expressed as graphs. To efficiently learn from graph data, graph convolutional networks (GCNs) emerge as a promising approach, showing advantages in several practical applications such as social network analysis, knowledge discovery, 3D modeling, motion capturing, etc. Real-world graphs are usually extremely large and imbalanced, posting significant performance demand and design challenges on the hardware dedicated for GCN inference. In this paper, we propose an architecture design called UW-GCN to accelerate graph convolutional network inference. To tackle the major performance bottleneck from workload imbalance, we propose dynamic neighborhood stealing and remote chunk shuffling techniques, relying on hardware flexibility to achieve hardware auto-tuning under negligible area or delay overhead. Specifically, UW-GCN is able to smartly profile the sparse graph pattern while continuously adjusting the workload distribution via routing reconfiguration among parallel processing elements (PEs). The ideal configuration is then reused in the remaining iterations. To the best of our knowledge, this is the first accelerator design particularly for GCN and the first work relying on hardware auto-tuning, which is normally based on software, to achieve near-optimal workload balance in processing sparse structures.

Geng, Tong↗
DOE OSTI2021

pnnl/pakman

PaKman: A Scalable Algorithm for Generating Genomic Contigs on Distributed Memory Machines. PaKman presents a fully distributed method that tackles assembly of large genomes through the combinationof a novel data-structure (PaK-Graph) and algorithmic strategies to simplify communication and I/O footprint during the assembly process.

Ghosh, Priyanka↗