Results for “Graph algorithms” — Page 34

NASA NTRS1991

Structural stereopsis - Potential for automatic stereo camera calibration

The paper describes the use of extended edge features as a source of primitives for structural stereopsis and considers the design of a system for autonomous camera calibration. It is shown that the structural approach permits greater use of spatial relational constraints, eliminating the coarse-to-fine tracking of point-based algorithms. Experimental results concerning matching and calibration on real images using Laplacian-of-Gaussian contour fragments as primitives in structural stereopsis are presented, and results in graph-theoretic representation and inexact matches, analytical photogrammetry, and other computer vision and image analysis problem domains are examined. Such a system might be used in aerial photogrammetry and cartography, and robotic vision systems; however, the system is still very much under development.

Boyer, Kim L.↗

NASA NTRS1991

Modeling methods for the design and evaluation of fault-tolerant systems

The authors describe an approach for using directed graph simulation models, behavioral simulation models, and semi-Markov analytic models to implement early- to mid-design analysis activities specified by the SDIO BM/C3 Processor and Algorithm Working Group. The use of the models was demonstrated for a mission scenario requiring parallel, reliable computations with a maximum probability of system failure between 10-4 and 10-2 over a 5-year-preengagement phase and between 10-7 and 10-5 over a half-hour engagement phase.

Scheper, Charlotte O.↗

DOE OSTI2021

Jet tagging in the Lund plane with graph networks

The identification of boosted heavy particles such as top quarks or vector bosons is one of the key problems arising in experimental studies at the Large Hadron Collider. In this article, we introduce LundNet, a novel jet tagging method which relies on graph neural networks and an efficient description of the radiation patterns within a jet to optimally disentangle signatures of boosted objects from background events. We apply this framework to a number of different benchmarks, showing significantly improved performance for top tagging compared to existing state-of-the-art algorithms. We study the robustness of the LundNet taggers to non-perturbative and detector effects, and show how kinematic cuts in the Lund plane can mitigate overfitting of the neural network to model-dependent contributions. Finally, we consider the computational complexity of this method and its scaling as a function of kinematic Lund plane cuts, showing an order of magnitude improvement in speed over previous graph-based taggers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Scalable Circuit Cutting and Scheduling in a Resource-constrained and Distributed Quantum System

Despite quantum computing's rapid development, current systems remain limited in practical applications due to their limited qubit count and quality. Various technologies, such as superconducting, trapped ions, and neutral atom quantum computing technologies are progressing towards a fault tolerant era, however they all face a diverse set of challenges in scalability and control. Recent efforts have focused on multi-node quantum systems that connect multiple smaller quantum devices to execute larger circuits. Future demonstrations hope to use quantum channels to couple systems, however current demonstrations can leverage classical communication with circuit cutting techniques. This involves cutting large circuits into smaller subcircuits and reconstructing them post-execution. However, existing cutting methods are hindered by lengthy search times as the number of qubits and gates increases. Additionally, they often fail to effectively utilize the resources of various worker configurations in a multi-node system. To address these challenges, we introduce FitCut, a novel approach that transforms quantum circuits into weighted graphs and utilizes a community-based, bottom-up approach to cut circuits according to resource constraints, e.g., qubit counts, on each worker. FitCut also includes a scheduling algorithm that optimizes resource utilization across workers. Implemented with Qiskit and evaluated extensively, FitCut significantly outperforms the Qiskit Circuit Knitting Toolbox, reducing time costs by factors ranging from 3 to 2000 and improving resource utilization rates by up to 3.88 times on the worker side, achieving a system-wide improvement of 2.86 times.

Kan, Shuwen [Fordham University]↗

DOE OSTI2025

Phlex: Parallel, Hierarchical, and Layered EXecution of data-processing algorithms

Phlex is a computing framework supporting the parallel, hierarchical, and layered execution of data-processing algorithms. It is based on the functional-programming paradigm, thus guaranteeing thread-safety when invoking user-defined pure functions. Phlex allows users to specify arbitrary graph-based hierarchies of data organization, enabling more flexible processing of data as required by the constraints of the program.

Knoepfel, KyleJ. [Fermi National Accelerator Labor↗

NASA NTRS1990

Solving unstructured grid problems on massively parallel computers

A highly parallel graph mapping technique that enables one to efficiently solve unstructured grid problems on massively parallel computers is presented. Many implicit and explicit methods for solving discretized partial differential equations require each point in the discretization to exchange data with its neighboring points every time step or iteration. The cost of this communication can negate the high performance promised by massively parallel computing. To eliminate this bottleneck, the graph of the irregular problem is mapped into the graph representing the interconnection topology of the computer such that the sum of the distances that the messages travel is minimized. It is shown that using the heuristic mapping algorithm significantly reduces the communication time compared to a naive assignment of processes to processors.

Hammond, Steven W.↗

NASA NTRS1993

Planning Robot-Control Parameters With Qualitative Reasoning

Qualitative-reasoning planning algorithm helps to determine quantitative parameters controlling motion of robot. Algorithm regarded as performing search in multidimensional space of control parameters from starting point to goal region in which desired result of robotic manipulation achieved. Makes use of directed graph representing qualitative physical equations describing task, and interacts, at each sampling period, with history of quantitative control parameters and sensory data, to narrow search for reliable values of quantitative control parameters.

Peters, Stephen F.↗

NASA NTRS2013

Flat Surface Damage Detection System (FSDDS)

The Flat Surface Damage Detection system (FSDDS} is a sensory system that is capable of detecting impact damages to surfaces utilizing a novel sensor system. This system will provide the ability to monitor the integrity of an inflatable habitat during in situ system health monitoring. The system consists of three main custom designed subsystems: the multi-layer sensing panel, the embedded monitoring system, and the graphical user interface (GUI). The GUI LABVIEW software uses a custom developed damage detection algorithm to determine the damage location based on the sequence of broken sensing lines. It estimates the damage size, the maximum depth, and plots the damage location on a graph. Successfully demonstrated as a stand alone technology during 2011 D-RATS. Software modification also allowed for communication with HDU avionics crew display which was demonstrated remotely (KSC to JSC} during 2012 integration testing. Integrated FSDDS system and stand alone multi-panel systems were demonstrated remotely and at JSC, Mission Operations Test using Space Network Research Federation (SNRF} network in 2012. FY13, FSDDS multi-panel integration with JSC and SNRF network Technology can allow for integration with other complementary damage detection systems.

Williams, Martha↗

NASA NTRS2019

A Segmentation Algorithm for Characterizing Rise and Fall Segments in Seasonal Cycles: An Application to XCO2 to Estimate Benchmarks and Assess Model Bias

There is more useful information in the time series of satellite-derived column-averaged carbon dioxide (XCO2) than is typically characterized. Often, the entire time series is treated at once without considering detailed features at shorter timescales, such as nonstationary changes in signal characteristics – amplitude, period and phase. In many instances, signals are visually and analytically differentiable from other portions in a time series. Each rise (increasing) and fall (decreasing) segment in the seasonal cycle is visually discernable in a graph of the time series. The rise and fall segments largely result from seasonal differences in terrestrial ecosystem production, which means that the segment's signal characteristics can be used to establish observational benchmarks because the signal characteristics are driven by similar underlying processes. We developed an analytical segmentation algorithm to characterize the rise and fall segments in XCO2 seasonal cycles. We present the algorithm for general application of the segmentation analysis and emphasize here that the segmentation analysis is more generally applicable to cyclic time series. We demonstrate the utility of the algorithm with specific results related to the comparison between satellite- and model-derived XCO2 seasonal cycles (2009–2012) for large bioregions across the globe. We found a seasonal amplitude gradient of 0.74–0.77 ppm for every 10∘ of latitude in the satellite data, with similar gradients for rise and fall segments. This translates to a south–north seasonal amplitude gradient of 8 ppm for XCO2, about half the gradient in seasonal amplitude based on surface site in situ CO2 data (∼19 ppm). The latitudinal gradients in the period of the satellite-derived seasonal cycles were of opposing sign and magnitude (−9 d per 10∘ latitude for fall segments and 10 d per 10∘ latitude for rise segments) and suggest that a specific latitude (∼2∘ N) exists that defines an inversion point for the period asymmetry. Before (after) the point of asymmetry inversion, the periods of rise segments are lesser (greater) than the periods of fall segments; only a single model could reproduce this emergent pattern. The asymmetry in amplitude and the period between rise and fall segments introduces a novel pattern in seasonal cycle analyses, but, while we show these emergent patterns exist in the data, we are still breaking ground in applying the information for science applications. Maybe the most useful application is that the segmentation analysis allowed us to decompose the model biases into their correlated parts of biases in amplitude, period and phase independently for rise and fall segments. We offer an extended discussion on how such information about model biases and the emergent patterns in satellite-derived seasonal cycles can be used to guide future inquiry and model development.

Calle, Leonardo↗

NASA NTRS2019

A Segmentation Algorithm for Characterizing Rise and Fall Segments in Seasonal Cycles: an Application to Xco2 to Estimate Benchmarks and Assess Model Bias

There is more useful information in the time series of satellite-derived column-averaged carbon dioxide (XCO2) than is typically characterized. Often, the entire time series is treated at once without considering detailed features at shorter timescales, such as nonstationary changes in signal characteristics – amplitude, period and phase. In many instances, signals are visually and analytically differentiable from other portions in a time series. Each rise (increasing) and fall (decreasing) segment in the seasonal cycle is visually discernable in a graph of the time series. The rise and fall segments largely result from seasonal differences in terrestrial ecosystem production, which means that the segment's signal characteristics can be used to establish observational benchmarks because the signal characteristics are driven by similar underlying processes. We developed an analytical segmentation algorithm to characterize the rise and fall segments in XCO2 seasonal cycles. We present the algorithm for general application of the segmentation analysis and emphasize here that the segmentation analysis is more generally applicable to cyclic time series. We demonstrate the utility of the algorithm with specific results related to the comparison between satellite- and model-derived XCO2 seasonal cycles (2009–2012) for large bioregions across the globe. We found a seasonal amplitude gradient of 0.74–0.77 ppm for every 10∘ of latitude in the satellite data, with similar gradients for rise and fall segments. This translates to a south–north seasonal amplitude gradient of 8 ppm for XCO2, about half the gradient in seasonal amplitude based on surface site in situ CO2 data (∼19 ppm). The latitudinal gradients in the period of the satellite-derived seasonal cycles were of opposing sign and magnitude (−9 d per 10∘ latitude for fall segments and 10 d per 10∘ latitude for rise segments) and suggest that a specific latitude (∼2∘ N) exists that defines an inversion point for the period asymmetry. Before (after) the point of asymmetry inversion, the periods of rise segments are lesser (greater) than the periods of fall segments; only a single model could reproduce this emergent pattern. The asymmetry in amplitude and the period between rise and fall segments introduces a novel pattern in seasonal cycle analyses, but, while we show these emergent patterns exist in the data, we are still breaking ground in applying the information for science applications. Maybe the most useful application is that the segmentation analysis allowed us to decompose the model biases into their correlated parts of biases in amplitude, period and phase independently for rise and fall segments. We offer an extended discussion on how such information about model biases and the emergent patterns in satellite-derived seasonal cycles can be used to guide future inquiry and model development.

segmentation algorithm↗

DOE OSTI2025

Learning nuclear cross sections across the chart of nuclides with graph neural networks

We explore the use of deep learning techniques to learn how nuclear cross sections change as we add or remove protons and neutrons. As a proof of principle, we focus on the neutron-induced reactions in the fast energy regime. Our approach follows a two-stage learning framework. First, we apply representation learning to encode cross section data into a latent space using either variational autoencoders (VAEs) or implicit neural representations (INRs). Then, we train graph neural networks (GNNs) on the resulting embeddings to predict missing values across the nuclear chart by leveraging the topological structure of neighboring isotopes. We demonstrate accurate cross section predictions within a 9 × 9 block of missing nuclei. We also find that the optimal GNN training strategy depends on the type of latent representation used, with VAE embeddings performing best under end-to-end optimization in the original space, while INR embeddings achieve better results when the GNN is trained only in the latent space. Furthermore, using clustering algorithms, we map groups of latent vectors into regions of the nuclear chart and show that VAEs and INRs can discover some of the neutron magic numbers. These findings suggest that deep-learning models based on the representation encoding of cross sections combined with graph neural networks hold significant potential in augmenting nuclear theory models, e.g., by providing reliable estimates of covariances of cross sections, including cross-material covariances.

Machine learning↗

DOE OSTI2024

Scheduling and Performance of Asynchronous Tasks in Fortran 2018 with FEATS

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP (Hermanns in Parallel programming in Fortran 95 using openMP, 2002. School of Aeronautical Engineering, Universidad Politécnica de Madrid, España, 2011), explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI) (in A message-passing interface standard version 4.0, 2021. https://www.mpi-forum.org/docs/mpi-4.0/mpi40-report.pdf), or compiler-specific language extensions such as those provided by CUDA (Ruetsch and Fatica in CUDA Fortran for scientists and engineers: best practices for efficient CUDA Fortran programming, Elsevier, 2013). By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models (Numrich in Parallel programming with co-arrays, CRC Press, 2018, and Curcic in Modern Fortran: building efficient parallel applications, Manning Publications, 2020). Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. Further, the paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

PaKman: A Scalable Algorithm for Generating Genomic Contigs on Distributed Memory Machines

Not Available

42 ENGINEERING↗

DOE OSTI2023

Framework for Extensible, Asynchronous Task Scheduling (FEATS) in Fortran

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP, explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI), or compiler-specific language extensions such as those provided by CUDA. By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models. Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data-parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. The paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task-scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

Richardson, Brad↗

NASA NTRS2023

Framework for Extensible, Asynchronous Task Scheduling (FEATS) in Fortran

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP, explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI), or compiler-specific language extensions such as those provided by CUDA. By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models. Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data-parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. The paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task-scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

Modern Fortran↗

DOE OSTI2021

Deep Learning Coordinate-Free Quantum Chemistry

Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

DOE OSTI2022

Learning Optimal Multigrid Smoothers via Neural Networks

Multigrid methods are one of the most efficient techniques for solving large sparse linear systems arising from partial differential equations (PDEs) and graph Laplacians from machine learning applications. One of the key components of multigrid is smoothing, which aims at reducing high-frequency errors on each grid level. However, finding optimal smoothing algorithms is problem-dependent and can impose challenges for many problems. In this paper, we propose an efficient adaptive framework for learning optimized smoothers from operator stencils in the form of convolutional neural networks (CNNs). Here, the CNNs are trained on small-scale problems from a given type of PDEs based on a supervised loss function derived from multigrid convergence theories and can be applied to large-scale problems of the same class of PDEs. Numerical results on anisotropic rotated Laplacian problems and variable coefficient diffusion problems demonstrate improved convergence rates and solution time compared with classical hand-crafted relaxation methods.

97 MATHEMATICS AND COMPUTING↗