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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A Selectivity based approach to Continuous Pattern Detection in Streaming Graphs

Cyber security is one of the most significant technical challenges in current times. Detecting adversarial activities, prevention of theft of intellectual properties and customer data is a high priority for corporations and government agencies around the world. Cyber defenders need to analyze massive-scale, high-resolution network flows to identify, categorize, and mitigate attacks involving networks spanning institutional and national boundaries. Many of the cyber attacks can be described as subgraph patterns, with prominent examples being insider infiltrations (path queries), denial of service (parallel paths) and malicious spreads (tree queries). This motivates us to explore subgraph matching on streaming graphs in a continuous setting. The novelty of our work lies in using the subgraph distributional statistics collected from the streaming graph to determine the query processing strategy. We introduce a ``Lazy Search" algorithm where the search strategy is decided on a vertex-to-vertex basis depending on the likelihood of a match in the vertex neighborhood. We also propose a metric named ``Relative Selectivity" that is used to select between different query processing strategies. Our experiments performed on real online news, network traffic stream and a synthetic social network benchmark demonstrate 10-100x speedups over non-incremental, selectivity agnostic approaches.

dynamic graphs↗
DOE OSTI2014

Wedge sampling for computing clustering coefficients and triangle counts on large graphs

Graphs are used to model interactions in a variety of contexts, and there is a growing need to quickly assess the structure of such graphs. Some of the most useful graph metrics are based on triangles, such as those measuring social cohesion. Despite the importance of these triadic measures, algorithms to compute them can be extremely expensive. We discuss the method of wedge sampling. This versatile technique allows for the fast and accurate approximation of various types of clustering coefficients and triangle counts. Furthermore, these techniques are extensible to counting directed triangles in digraphs. Our methods come with provable and practical time-approximation tradeoffs for all computations. We provide extensive results that show our methods are orders of magnitude faster than the state of the art, while providing nearly the accuracy of full enumeration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

OpenMP Parallelization and Optimization of Graph-Based Machine Learning Algorithms

In this paper, we investigate the OpenMP parallelization and optimization of two novel data classification algorithms. The new algorithms are based on graph and PDE solution techniques and provide significant accuracy and performance advantages over traditional data classification algorithms in serial mode. The methods leverage the Nystrom extension to calculate eigenvalue/eigenvectors of the graph Laplacian and this is a self-contained module that can be used in conjunction with other graph-Laplacian based methods such as spectral clustering. We use performance tools to collect the hotspots and memory access of the serial codes and use OpenMP as the parallelization language to parallelize the most time-consuming parts. Where possible, we also use library routines. We then optimize the OpenMP implementations and detail the performance on traditional supercomputer nodes (in our case a Cray XC30), and test the optimization steps on emerging testbed systems based on Intel’s Knights Corner and Landing processors. We show both performance improvement and strong scaling behavior. Finally, a large number of optimization techniques and analyses are necessary before the algorithm reaches almost ideal scaling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs

In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Edge length dynamics on graphs with applications to p-adic AdS/CFT

We formulate a Euclidean theory of edge length dynamics based on a notion of Ricci curvature on graphs with variable edge lengths. In order to write an explicit form for the discrete analog of the Einstein-Hilbert action, we require that the graph should either be a tree or that all its cycles should be sufficiently long. The infinite regular tree with all edge lengths equal is an example of a graph with constant negative curvature, providing a connection with p-adic AdS/CFT, where such a tree takes the place of anti-de Sitter space. Here, we compute simple correlators of the operator holographically dual to edge length fluctuations. This operator has dimension equal to the dimension of the boundary, and it has some features in common with the stress tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Symbol alphabets from plabic graphs

Symbol alphabets of n-particle amplitudes in N = 4 super-Yang-Mills theory are known to contain certain cluster variables of Gr(4, n) as well as certain algebraic functions of cluster variables. In this paper we suggest an algorithm for computing these symbol alphabets from plabic graphs by solving matrix equations of the form C ∙ Z = 0 to associate functions on Gr(m, n) to parameterizations of certain cells of Gr(k, n) indexed by plabic graphs. For m = 4 and n = 8 we show that this association precisely reproduces the 18 algebraic symbol letters of the two-loop NMHV eight-particle amplitude from four plabic graphs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2018

Machine learning for graph-based representations of three-dimensional discrete fracture networks

Structural and topological information play a key role in modeling flow and transport through fractured rock in the subsurface. Discrete fracture network (DFN) computational suites such as dfnWorks (Hyman et al. Comput. Geosci. 84, 10–19 2015) are designed to simulate flow and transport in such porous media. Flow and transport calculations reveal that a small backbone of fractures exists, where most flow and transport occurs. Restricting the flowing fracture network to this backbone provides a significant reduction in the network’s effective size. However, the particle-tracking simulations needed to determine this reduction are computationally intensive. Such methods may be impractical for large systems or for robust uncertainty quantification of fracture networks, where thousands of forward simulations are needed to bound system behavior. In this paper, we develop an alternative network reduction approach to characterizing transport in DFNs, by combining graph theoretical and machine learning methods. We consider a graph representation where nodes signify fractures and edges denote their intersections. Using random forest and support vector machines, we rapidly identify a subnetwork that captures the flow patterns of the full DFN, based primarily on node centrality features in the graph. Our supervised learning techniques train on particle-tracking backbone paths found by dfnWorks, but run in negligible time compared to those simulations. In conclusion, we find that our predictions can reduce the network to approximately 20% of its original size, while still generating breakthrough curves consistent with those of the original network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Efficient estimation of the modified Gromov–Hausdorff distance between unweighted graphs

Abstract Gromov–Hausdorff distances measure shape difference between the objects representable as compact metric spaces, e.g. point clouds, manifolds, or graphs. Computing any Gromov–Hausdorff distance is equivalent to solving an NP-hard optimization problem, deeming the notion impractical for applications. In this paper we propose a polynomial algorithm for estimating the so-called modified Gromov–Hausdorff (mGH) distance, a relaxation of the standard Gromov–Hausdorff (GH) distance with similar topological properties. We implement the algorithm for the case of compact metric spaces induced by unweighted graphs as part of Python library , and demonstrate its performance on real-world and synthetic networks. The algorithm finds the mGH distances exactly on most graphs with the scale-free property. We use the computed mGH distances to successfully detect outliers in real-world social and computer networks.

Oles, Vladyslav (ORCID:0000000188727463)↗
DOE OSTI2024

Clustering and Cliques in Preferential Attachment Random Graphs with Edge Insertion

In this paper, we investigate the global clustering coefficient (a.k.a transitivity) and clique number of graphs generated by a preferential attachment random graph model with an additional feature of allowing edge connections between existing vertices. Specifically, at each time step t, either a new vertex is added with probability f(t), or an edge is added between two existing vertices with probability 1 – f(t). We establish concentration inequalities for the global clustering and clique number of the resulting graphs under the assumption that f(t) is a regularly varying function at infinity with index of regular variation –$\gamma$, where $\gamma$ $\in$ [0, 1). Finally, we also demonstrate an inverse relation between these two statistics: the clique number is essentially the reciprocal of the global clustering coefficient.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Accelerating matrix-centric graph processing on GPUs through bit-level optimizations

Even though it is well known that binary values are common in graph applications (e.g., adjacency matrix), how to leverage the phenomenon for efficiency has not yet been adequately explored. This paper presents a systematic study on how to unlock the potential of the bit-level optimizations of graph computations that involve binary values. It proposes a two-level representation named Bit-Block Compressed Sparse Row (B2SR) and presents a series of optimizations to the graph operations on B2SR by the intrinsics of modern GPUs. It additionally introduces Deep Reinforcement Learning (DRL) as an efficient way to best configure the bit-level optimizations on the fly. Additionally, the DQN-based adaptive tile size selector with dedicated model training can reach 68% prediction accuracy. Evaluations on NVIDIA Pascal and Volta GPUs show that the optimizations bring up to 40× and 6555× for essential GraphBLAS kernels SpMV and SpGEMM, respectively, making GraphBLAS-based BFS accelerate up to 433×, SSSP, PR, and CC up to 35×, and TC up to 52×.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Towards real-time forecasting of natural gas production by harnessing graph theory for stochastic discrete fracture networks

In this work, we compare hydrocarbon production curves obtained from a graph-based reduced-order model with the high-fidelity Discrete Fracture Network (DFN) predictions for a fracture network created using data from a real shale site. We observe that the bounds for the high fidelity DFN model lie within the bounds for the reduced order model, implying that the reduced-order model provides a conservative estimate. Moreover, we found that except for first-passage times and late arriving mass, the production curves from the reduced-order model predict transport accurately. However, it is to be noted that the results are inspite of trading a three-dimensional geometry for a reduced system in the form of a graph, one that is 500–1000 times faster in terms of computational efficiency (for this particular application). In addition, we also compare the production curves for large drawdown and small drawdown using our graph approach. The reduced-order model is successful in showing that the long term productivity is higher in case of small drawdown although the initial productivity is higher for large drawdown. Thus, this reduced-order model offers great potential in uncertainty quantification for production, as well as in providing operators with information to make real-time decisions for optimal production.

03 NATURAL GAS↗
DOE OSTI2026

Knowledge-guided graph machine learning for spatially distributed prediction of daily discharge and nitrogen export dynamics

Spatially distributed prediction of streamflow and nitrogen export dynamics is essential for precision management of agricultural watersheds. While temporal deep learning models such as Long Short-Term Memory (LSTM) have shown strong performance at basin scales, their ability to generalize spatially is limited by insufficient representation of spatial dependencies and flow paths, particularly under data-scarce conditions. To address this gap, we propose HydroGraphNet, a knowledge-guided graph machine learning framework that integrates process-based knowledge and explicit spatial learning into temporal modeling. This framework incorporates directed graph topology to encode watershed connectivity and upstream inflows, with mass balance constraints to improve physical consistency. To enhance generalization in sparsely monitored regions, HydroGraphNet is pretrained on synthetic data generated by the SWAT+ (Soil and Water Assessment Tool Plus) model. We evaluated HydroGraphNet in the Upper Sangamon River Basin (44 HUC-12 subwatersheds, 2001–2020) against two LSTM baselines: a lumped basin-level model and a distributed variant. When benchmarked on SWAT+ simulations in pretraining, HydroGraphNet improved test NSEs by 8.9% (discharge) and 13.7% (NO₃–N load) in temporal extrapolation, and by 27.1% and 34.7% in spatial extrapolation, relative to the Lumped LSTM baseline. After fine-tuning with USGS monitoring data, the model achieved mean test NSE (KGE) scores of 0.768 (0.861) for discharge and 0.626 (0.664) for NO₃–N load, substantially outperforming baselines. Attribution analysis further highlighted the importance of upstream inflow representation and graph-based spatial learning in capturing cross-subwatershed dependencies. The model also reproduced seasonal hydrological and biogeochemical patterns consistent with known processes, demonstrating its robustness and process fidelity for spatially distributed prediction. Altogether, HydroGraphNet advances the integration of physical knowledge and spatially explicit learning in hydrological modeling, offering a generalizable framework for distributed modeling to support spatially targeted water quality management in data-scarce watersheds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.

Chemical structure↗
DOE OSTI2019

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

We present a methodology for graph based enumeration of surfaces and unique chemical adsorption structures bonded to those surfaces. Utilizing the graph produced from a bulk structure, we create a unique graph representation for any general slab cleave and further extend that representation to include a large variety of catalytically relevant adsorbed molecules. Here, we also demonstrate simple geometric procedures to generate 3D initial guesses of these enumerated structures. While generally useful for generating a wide variety of structures used in computational surface science and heterogeneous catalysis, these techniques are also key to facilitating an informatics approach to the high-throughput search for more effective catalysts.

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

Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables

In this study, we present a graph neural network-based learning approach using an autoencoder setup to derive low-dimensional variables from features observed in experimental crystal structures. These variables are then biased in enhanced sampling to observe state-to-state transitions and reliable thermodynamic weights. Our approach uses simple convolution and pooling methods. To verify the effectiveness of our protocol, we examined the nucleation of various allotropes and polymorphs of iron and glycine from their molten states. Our graph latent variables when biased in well-tempered metadynamics consistently show transitions between states and achieve accurate free energy calculations in agreement with experiments, both of which are indicators of dependable sampling. This underscores the strength and promise of our graph neural net variables for improved sampling. Furthermore, the protocol shown here should be applicable for other systems and with other sampling methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Accelerating network layouts using graph neural networks

Graph layout algorithms used in network visualization represent the first and the most widely used tool to unveil the inner structure and the behavior of complex networks. Current network visualization software relies on the force-directed layout (FDL) algorithm, whose high computational complexity makes the visualization of large real networks computationally prohibitive and traps large graphs into high energy configurations, resulting in hard-to-interpret “hairball” layouts. Here we use Graph Neural Networks (GNN) to accelerate FDL, showing that deep learning can address both limitations of FDL: it offers a 10 to 100 fold improvement in speed while also yielding layouts which are more informative. We analytically derive the speedup offered by GNN, relating it to the number of outliers in the eigenspectrum of the adjacency matrix, predicting that GNNs are particularly effective for networks with communities and local regularities. Finally, we use GNN to generate a three-dimensional layout of the Internet, and introduce additional measures to assess the layout quality and its interpretability, exploring the algorithm’s ability to separate communities and the link-length distribution. The novel use of deep neural networks can help accelerate other network-based optimization problems as well, with applications from reaction-diffusion systems to epidemics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Efficient and universal characterization of atomic structures through a topological graph order parameter

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

36 MATERIALS SCIENCE↗