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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

GPLADD: Quantifying Trust in Government and Commercial Systems A Game-Theoretic Approach

Trust in a microelectronics-based system can be characterized as the level of confidence that a system is free of subversive alterations made during system development, or that the development process of a system has not been manipulated by a malicious adversary. Trust in systems has become an increasing concern over the past decade. This report introduces a novel game-theoretic framework, called GPLADD (Graph-based Probabilistic Learning Attacker and Dynamic Defender), for analyzing and quantifying system trustworthiness at the end of the development process, through the analysis of risk of development-time system manipulation. GPLADD represents attacks and attacker-defender contests over time. Here, time is an explicit constraint and allows incorporating the informational asymmetries between the attacker and defender into analysis. GPLADD includes an explicit representation of attack steps via multi-step attack graphs, attacker and defender strategies, and player actions at different times. GPLADD allows quantifying the attack success probability over time and the attacker and defender costs based on their capabilities and strategies. This ability to quantify different attacks provides an input for evaluation of trust in the development process. We demonstrate GPLADD on an example attack and its variants. We develop a method for representing success probability for arbitrary attacks and derive an explicit analytic characterization of success probability for a specific attack. We present a numeric Monte Carlo study of a small set of attacks, quantify attack success probabilities, attacker and defender costs, and illustrate the options the defender has for limiting the attack success and improving trust in the development process.

37 attack↗

Enhancing ACPF Analysis: Integrating Newton-Raphson Method with Gradient Descent and Computational Graphs

This paper presents a new method for enhancing Alternating Current Power Flow (ACPF) analysis. The method integrates the Newton-Raphson (NR) method with Enhanced-Gradient Descent (GD) and computational graphs. The integration of renewable energy sources in power systems introduces variability and unpredictability, and this method addresses these challenges. It leverages the robustness of NR for accurate approximations and the flexibility of GD for handling variable conditions, all without requiring Jacobian matrix inversion. Furthermore, computational graphs provide a structured and visual framework that simplifies and systematizes the application of these methods. The goal of this fusion is to overcome the limitations of traditional ACPF methods and improve the resilience, adaptability, and efficiency of modern power grid analyses. We validate the effectiveness of our advanced algorithm through comprehensive testing on established IEEE benchmark systems. Furthermore, our findings demonstrate that our approach not only speeds up the convergence process but also ensures consistent performance across diverse system states, representing a significant advancement in power flow computation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Protein conformational switch discerned via network centrality properties

Network analysis has emerged as a powerful tool for examining structural biology systems. The spatial organization of the components of a biomolecular structure has been rendered as a graph representation and analyses have been performed to deduce the biophysical and mechanistic properties of these components. For proteins, the analysis of protein structure networks (PSNs), especially via network centrality measurements and cluster coefficients, has led to identifying amino acid residues that play key functional roles and classifying amino acid residues in general. Whether these network properties examined in various studies are sensitive to subtle (yet biologically significant) conformational changes remained to be addressed. Here, we focused on four types of network centrality properties (betweenness, closeness, degree, and eigenvector centralities) for conformational changes upon ligand binding of a sensor protein (constitutive androstane receptor) and an allosteric enzyme (ribonucleotide reductase). We found that eigenvector centrality is sensitive and can distinguish salient structural features between protein conformational states while other centrality measures, especially closeness centrality, are less sensitive and rather generic with respect to the structural specificity. We also demonstrated that an ensembleinformed, modified PSN with static edges removed (which we term PSN*) has enhanced sensitivity at discerning structural changes.

59 BASIC BIOLOGICAL SCIENCES↗

Exploring temporal community evolution: algorithmic approaches and parallel optimization for dynamic community detection

Abstract Dynamic (temporal) graphs are a convenient mathematical abstraction for many practical complex systems including social contacts, business transactions, and computer communications. Community discovery is an extensively used graph analysis kernel with rich literature for static graphs. However, community discovery in a dynamic setting is challenging for two specific reasons. Firstly, the notion of temporal community lacks a widely accepted formalization, and only limited work exists on understanding how communities emerge over time. Secondly, the added temporal dimension along with the sheer size of modern graph data necessitates new scalable algorithms. In this paper, we investigate how communities evolve over time based on several graph metrics under a temporal formalization. We compare six different algorithmic approaches for dynamic community detection for their quality and runtime. We identify that a vertex-centric (local) optimization method works as efficiently as the classical modularity-based methods. To its advantage, such local computation allows for the efficient design of parallel algorithms without incurring a significant parallel overhead. Based on this insight, we design a shared-memory parallel algorithm DyComPar , which demonstrates between 4 and 18 fold speed-up on a multi-core machine with 20 threads, for several real-world and synthetic graphs from different domains.

97 MATHEMATICS AND COMPUTING↗

Scalable Graph Analytics and HPC Operational Enhancement: Parallel Computing and ML/DL Innovations

Parallel computing plays a pivotal role in the efficient processing of large-scale graphs. Complex network analysis stands as a capti- vating research frontier, holding promise across diverse scientific domains such as sociology, biology, online media, and recommenda- tion systems. In this era, Machine Learning (ML) and Deep Learning (DL) have emerged as indispensable tools, underpinning remarkable technological achievements. Within this dynamic landscape, my research revolves around advancing parallel algorithms tailored for large-scale graph operations. To achieve this, I harness the power of cutting-edge technologies including OpenMP, MPI, HIP, and CUDA, on the High-Performance Computing (HPC) platforms to unlock optimal performance. I also apply ML/DL techniques to HPC operational data, to streamline the monitoring and maintenance of supercomputers, alleviating the complexities associated with their upkeep and enhancing user support. My research echoes the syn- ergy between parallel computing, large-scale graph analysis, and ML/DL, improving computational efficiency and user experience.

Sattar, Naw Safrin↗

Spatiotemporal Characteristics and Propagation of Summer Extreme Precipitation Events over United States: A Complex Network Analysis

Complex Network (CN) is a graph-theory based depiction of relation shared by various elements of a complex-dynamical system such as the atmosphere. Here we applied the concept of CN to understand the directionality and topological structure of summer extreme precipitation events (SEPEs) over the conterminous United States (CONUS). The SEPEs are calculated based on the 95th percentile daily rainfall at 0.5ox0.5o spatial resolution for CONUS to investigate the multi-dimensional characteristics of precipitation extremes. The derived CN coefficients (e.g., betweenness centrality, clustering coefficient, orientation, and network divergence) reveal important structural and dynamical information about the topology of the SEPEs and improve understanding of the dominant meteorological patterns. The initiation and propagation of SEPEs from the source-zones to the sink-zones are identified. The SEPEs are influenced by topography, dominant wind patterns, and moisture sources in terms of their topological structure and spatial dynamics.

Mondal, Somnath↗

Preparation of the Multi-Site Data Processing at the Vera C. Rubin Observatory

The Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) Camera is scheduled to start taking data in the summer of 2025. The Data Release Production will run the LSST Science Pipe software at data facilities in the US, France and the UK. The LSST Science Pipeline consists of complex directed acyclic graphs (DAGs) of tasks. Rubin will use the Production and Distributed Analysis (PanDA) workflow and workload management system to orchestrate this complex workflow and the distribution of workloads to the data facilities. When run end-to-end by a team of data production staff, this processing (the Science Pipelines, distributed by the workflow and workload management system) is referred to as a 'campaign'. This paper describes the central services and data facility specific services that support this multi-site data process model, including the service deployment infrastructure, the workload and workflow system, the Campaign Management tools, and connection to Rubin Data Management. This paper will also mention the experience of processing the Rubin Commissioning Camera data. All these are part of the effort to scale up the processing capabilities for the expected very large data volume from the LSST Camera.

Yang, Wei [SLAC]↗

A Clustering Graph Generator

In very simple terms a network can be de ned as a collection of points joined together by lines. Thus, networks can be used to represent connections between entities in a wide variety of elds including engi- neering, science, medicine, and sociology. Many large real-world networks share a surprising number of properties, leading to a strong interest in model development research and techniques for building synthetic networks have been developed, that capture these similarities and replicate real-world graphs. Modeling these real-world networks serves two purposes. First, building models that mimic the patterns and prop- erties of real networks helps to understand the implications of these patterns and helps determine which patterns are important. If we develop a generative process to synthesize real networks we can also examine which growth processes are plausible and which are not. Secondly, high-quality, large-scale network data is often not available, because of economic, legal, technological, or other obstacles [7]. Thus, there are many instances where the systems of interest cannot be represented by a single exemplar network. As one example, consider the eld of cybersecurity, where systems require testing across diverse threat scenarios and validation across diverse network structures. In these cases, where there is no single exemplar network, the systems must instead be modeled as a collection of networks in which the variation among them may be just as important as their common features. By developing processes to build synthetic models, so-called graph generators, we can build synthetic networks that capture both the essential features of a system and realistic variability. Then we can use such synthetic graphs to perform tasks such as simulations, analysis, and decision making. We can also use synthetic graphs to performance test graph analysis algorithms, including clustering algorithms and anomaly detection algorithms.

97 MATHEMATICS AND COMPUTING↗

Geospatial-temporal semantic graph representations of trajectories from remote sensing and geolocation data

Various technologies for facilitating analysis of large remote sensing and geolocation datasets to identify features of interest are described herein. A search query can be submitted to a computing system that executes searches over a geospatial temporal semantic (GTS) graph to identify features of interest. The GTS graph comprises nodes corresponding to objects described in the remote sensing and geolocation datasets, and edges that indicate geospatial or temporal relationships between pairs of nodes in the nodes. Trajectory information is encoded in the GTS graph by the inclusion of movable nodes to facilitate searches for features of interest in the datasets relative to moving objects such as vehicles.

58 GEOSCIENCES↗

The future evolution of energy-water-agriculture interconnectivity across the US

Abstract Energy, water, and agricultural resources across the globe are highly interconnected. This interconnectivity poses science challenges, such as understanding and modeling interconnections, as well as practical challenges, such as efficiently managing interdependent resource systems. Using the US as an example, this study seeks to define and explore how interconnectivity evolves over space and time under a range of influences. Concepts from graph theory and input–output analysis are used to visualize and quantify key intersectoral linkages using two new indices: the ‘Interconnectivity Magnitude Index’ and the ‘Interconnectivity Spread Index’. Using the Global Change Analysis Model (GCAM-USA), we explore the future evolution of these indices under four scenarios that explore a range of forces, including socioeconomic and technological change. Analysis is conducted at both national and state level spatial scales from 2015 to 2100. Results from a Reference scenario show that resource interconnectivity in the US is primarily driven by water use amongst different sectors, while changes in interconnectivity are driven by a decoupling of the water and electricity systems, as power plants become more water-efficient over time. High population and GDP growth results in relatively more decoupling of sectors, as a larger share of water and energy is used outside of interconnected sector feedback loops. Lower socioeconomic growth results in the opposite trend. Transitioning to a low-carbon economy increases interconnectivity because of the expansion of purpose-grown biomass, which strengthens the connections between water and energy. The results highlight that while some regions may experience similar sectoral stress projections, the composition of the intersectoral connectivity leading to that sectoral stress may call for distinctly different multi-sector co-management strategies. The methodology we introduce here can be applied in diverse geographical and sectoral contexts to enable better understanding of where, when, and how coupling or decoupling between sectors could evolve and be better managed.

Khan, Zarrar (ORCID:0000000281478553)↗

Spectral Clustering-Based Partitioning of Large-Scale Power Electronics-Based Power Systems for Small-Signal Stability Analysis

The nodal admittance matrix (NAM)-based approach is well-suited for small-signal stability analysis of large-scale power electronics-based power systems (PEPSs), as it preserves the system structure through its admittance matrix. Previous studies have explored partitioning such systems into subareas and interconnections to reduce computational burden; however, they lacked a formal algorithmic procedure for determining feasible partitions. While several grid partitioning methods, such as those based on graph theory or machine learning, exist in the literature, they cannot be directly applied to NAM-based analysis due to differing objectives and constraints. Here, this paper addresses this gap by presenting a systematic, step-by-step procedure for applying a spectral partitioning algorithm that yields a division of the system into subareas suitable for NAM-based analysis. The computational complexity of the proposed method is also derived to demonstrate its efficiency and justify the practicality of the resulting subarea decomposition. The performance of the partitioning method is evaluated by applying the spectral clustering-derived subareas and interconnections to the NAM-based partitioning approach on a 140-bus system. Computational times for the full-system and partitioned NAM analyses are compared using MATLAB. Additionally, PSCAD simulations of the complete system and partitioned subareas are carried out to verify the effectiveness of the proposed method.

Nupur [Univ. of Tennessee, Knoxville, TN (United S↗

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems

We introduce TopoMS, a computational tool enabling detailed topological analysis of molecular and condensed-matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis. TopoMS can be used as a command-line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of TopoMS and compares it with state-of-the-art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero-de-la-Roza et al., Comput. Phys. Commun. 2014, 185, 1007). TopoMS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine-grid solution, robustness against lattice bias, and topological consistency. TopoMS is released publicly under BSD License.

97 MATHEMATICS AND COMPUTING↗

Addressing Global Data Dependencies in Heterogeneous Asynchronous Runtime Systems on GPUs

Large-scale parallel applications with complex global data dependencies beyond those of reductions pose significant scalability challenges in an asynchronous runtime system. Internodal challenges include identifying the all-to-all communication of data dependencies among the nodes. Intranodal challenges include gathering together these data dependencies into usable data objects while avoiding data duplication. This paper addresses these challenges within the context of a large-scale, industrial coal boiler simulation using the Uintah asynchronous many-task runtime system on GPU architectures. We show significant reduction in time spent analyzing data dependencies through refinements in our dependency search algorithm. Multiple task graphs are used to eliminate subsequent analysis when task graphs change in predictable and repeatable ways. Using a combined data store and task scheduler redesign reduces data dependency duplication ensuring that problems fit within host and GPU memory. Furthermore, these modifications did not require any changes to application code or sweeping changes to the Uintah runtime system. We report results running on the DOE Titan system on 119K CPU cores and 7.5K GPUs simultaneously. Our solutions can be generalized to other task dependency problems with global dependencies among thousands of nodes which must be processed efficiently at large scale.

97 MATHEMATICS AND COMPUTING↗

TopoMS, Version 1.0

TopoMS Is an analysis tool for molecular and condensed-matter systems. It can be used for Bader analysis, study of charge transfer, bond detection, and computation of complete molecular graph.

Bhatia, Harsh↗

Quantum simulation of hyperbolic space with circuit quantum electrodynamics: From graphs to geometry

We show how quantum many-body systems on hyperbolic lattices with nearest-neighbor hopping and local interactions can be mapped onto quantum field theories in continuous negatively curved space. Here, the underlying lattices have recently been realized experimentally with superconducting resonators and therefore allow for a table-top quantum simulation of quantum physics in curved background. Our mapping provides a computational tool to determine observables of the discrete system even for large lattices, where exact diagonalization fails. As an application and proof of principle we quantitatively reproduce the ground state energy, spectral gap, and correlation functions of the noninteracting lattice system by means of analytic formulas on the Poincaré disk, and show how conformal symmetry emerges for large lattices. This sets the stage for studying interactions and disorder on hyperbolic graphs in the future. Importantly, our analysis reveals that even relatively small discrete hyperbolic lattices emulate the continuous geometry of negatively curved space, and thus can be used to experimentally resolve fundamental open problems at the interface of interacting many-body systems, quantum field theory in curved space, and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

ND 2 AV: N-dimensional data analysis and visualization analysis for the National Ignition Campaign

Here, one of the biggest challenges in high-energy physics is to analyze a complex mix of experimental and simulation data to gain new insights into the underlying physics. Currently, this analysis relies primarily on the intuition of trained experts often using nothing more sophisticated than default scatter plots. Many advanced analysis techniques are not easily accessible to scientists and not flexible enough to explore the potentially interesting hypotheses in an intuitive manner. Furthermore, results from individual techniques are often difficult to integrate, leading to a confusing patchwork of analysis snippets too cumbersome for data exploration. This paper presents a case study on how a combination of techniques from statistics, machine learning, topology, and visualization can have a significant impact in the field of inertial confinement fusion. We present the $\mathrm{ND}^2\mathrm{AV}$: N-dimensional data analysis and visualization framework, a user-friendly tool aimed at exploiting the intuition and current workflow of the target users. The system integrates traditional analysis approaches such as dimension reduction and clustering with state-of-the-art techniques such as neighborhood graphs and topological analysis, and custom capabilities such as defining combined metrics on the fly. All components are linked into an interactive environment that enables an intuitive exploration of a wide variety of hypotheses while relating the results to concepts familiar to the users, such as scatter plots. $\mathrm{ND}^2\mathrm{AV}$ uses a modular design providing easy extensibility and customization for different applications. $\mathrm{ND}^2\mathrm{AV}$ is being actively used in the National Ignition Campaign and has already led to a number of unexpected discoveries.

97 MATHEMATICS AND COMPUTING↗

Structural Controllability Assessment for Inverter-Based Microgrids

Enhanced inverter-based controls are considered for microgrids, which use additional actuation beyond a droop-like term. Shaping of the microgrid’s small-signal dynamics using such enhanced controls is posed as a structural controllability problem. A graph-theoretic characterization of structural controllability is obtained, in terms of the concept of zero-forcing sets.Two benchmark test systems are used to illustrate the selection of locations where enhanced controls should be applied, based on the graph-theoretic analysis. These examples indicate that small-signal characteristics can be shaped using a relatively small number of enhanced controls

microgrids, zero-forcing, structural controlabilit↗