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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 289 records · Page 16

Leveraging Topological Events in Tracking Graphs for Understanding Particle Diffusion

Abstract Single particle tracking (SPT) of fluorescent molecules provides significant insights into the diffusion and relative motion of tagged proteins and other structures of interest in biology. However, despite the latest advances in high‐resolution microscopy, individual particles are typically not distinguished from clusters of particles. This lack of resolution obscures potential evidence for how merging and splitting of particles affect their diffusion and any implications on the biological environment. The particle tracks are typically decomposed into individual segments at observed merge and split events, and analysis is performed without knowing the true count of particles in the resulting segments. Here, we address the challenges in analyzing particle tracks in the context of cancer biology. In particular, we study the tracks of KRAS protein, which is implicated in nearly 20% of all human cancers, and whose clustering and aggregation have been linked to the signaling pathway leading to uncontrolled cell growth. We present a new analysis approach for particle tracks by representing them as tracking graphs and using topological events – merging and splitting, to disambiguate the tracks. Using this analysis, we infer a lower bound on the count of particles as they cluster and create conditional distributions of diffusion speeds before and after merge and split events. Using thousands of time‐steps of simulated and in‐vitro SPT data, we demonstrate the efficacy of our method, as it offers the biologists a new, detailed look into the relationship between KRAS clustering and diffusion speeds.

McDonald, T.↗

A distributed voltage inference framework for cyber-physical attacks detection and localization in active distribution grids

The transition to active distribution grids with real-time monitoring and control depends on the proliferation of advanced communication networks and devices. This paradigm shift towards a cyber-physical architecture also introduces new vulnerabilities for adversaries to exploit and launch sophisticated cyber-physical attacks targeting grid observability. Current research highlights the challenges in distinguishing attacks on voltage phasor or nodal injection measurements and isolating multi-source attack locations in a multiphase distribution grid. The attack detection and localization methods in literature face accuracy issues, applications across diverse attack scenarios, or scalability limits. Here, to bridge these gaps, this paper proposes a distributed Voltage Inference framework for real-time detection and localization of cyber-physical attacks, addressing scalability, adaptability, and accuracy challenges in state-of-the-art methods. The proposed methodology leverages the distributed nature of the Voltage Inference framework through a two-step process of prediction and correction, together with a tractable graph partitioning approach, providing a reliable solution to identify compromised measurement sources and facilitate isolation. Extensive testing on IEEE 13 and 123-node distribution feeders underscores the algorithm’s efficacy, enhancing the security and resilience of active distribution grids against evolving cyber threats. Additionally, Hardware-in-the-Loop (HIL) implementation validates the proposed strategy’s practical applicability in real-world scenarios.

active distribution grids↗

Machine learning for single-ended event reconstruction in PROSPECT experiment

The Precision Reactor Oscillation and Spectrum Experiment, PROSPECT, was a segmented antineutrino detector that successfully operated at the High Flux Isotope Reactor in Oak Ridge, TN, during its 2018 run. Despite challenges with photomultiplier tube base failures affecting some segments, innovative machine learning approaches were employed to perform position and energy reconstruction, and particle classification. This work highlights the effectiveness of convolutional neural networks and graph convolutional networks in enhancing data analysis. By leveraging these techniques, a 3.3% increase in effective statistics was achieved compared to traditional methods, showcasing their potential to improve analysis performance. Furthermore, these machine learning methodologies offer promising applications for other segmented particle detectors, underscoring their versatility and impact.

47 OTHER INSTRUMENTATION↗

Multidisciplinary Model Transformation Through Simplified Intermediate Representations

There has long been a challenge of making engineering tools from multiple disciplines interoperate. This problem extends to system modeling practices. This challenge has been confronted with a wide variety of techniques. These techniques include attempting to interface tools together into combined suites, attempting to find underlying commonalities in mathematics, supporting connections through semantic encoding, various graph mappings and transformations, and code wrappers. All of these approaches have strengths and weaknesses. These are measured in multiple areas: relative freedom of action of individual domain engineers in developing their own tools, speed of execution, ease of creation, traceability, fidelity of information transfer, and degree of alignment between the concepts of different domains. This paper presents an approach to this interoperation problem currently being used in the World-Wide Web. The approach is to develop easy-to-parse formats that allow flexibility to both the file author and file interpreter. Many of the formats that are currently deployed sacrifice runtime performance for the ability of third parties to easily understand what to do with the data. XML became popular earlier as a de-facto standard format for many web applications, but is now being replaced by JSON to enhance human readability and provide a simpler data model. This is the basis for work in this paper. Our approach, which provides the key to interoperation, is a simplified “shrapnel” intermediate collection of objects and relationships that is the result of a breakdown of the system model into minimal pieces. It is then reassembled on the destination side, forming a two-step transformation. Previous efforts with single-step transformations have proven too difficult to create efficiently. In contrast, the use of this approach leads to an almost automatic procedure for transformation development. The Europa project is a large engineering project that must coordinate the efforts of many different teams with different specialties. The traditional form of exchanging engineering information has been documentation. The vision of model-based systems engineering is to make this information exchange much more digital. This paper presents the application of our simplified format to connecting two different engineering tools to the system model, with a focus on a dynamic mission simulation encoded in Modelica.

Cole, Bjorn↗

Recent Advances in Registration, Integration and Fusion of Remotely Sensed Data: Redundant Representations and Frames

In recent years, sophisticated mathematical techniques have been successfully applied to the field of remote sensing to produce significant advances in applications such as registration, integration and fusion of remotely sensed data. Registration, integration and fusion of multiple source imagery are the most important issues when dealing with Earth Science remote sensing data where information from multiple sensors, exhibiting various resolutions, must be integrated. Issues ranging from different sensor geometries, different spectral responses, differing illumination conditions, different seasons, and various amounts of noise need to be dealt with when designing an image registration, integration or fusion method. This tutorial will first define the problems and challenges associated with these applications and then will review some mathematical techniques that have been successfully utilized to solve them. In particular, we will cover topics on geometric multiscale representations, redundant representations and fusion frames, graph operators, diffusion wavelets, as well as spatial-spectral and operator-based data fusion. All the algorithms will be illustrated using remotely sensed data, with an emphasis on current and operational instruments.

Fusion↗

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Abstract Advances in the field of goal-directed molecular optimization offer the promise of finding feasible candidates for even the most challenging molecular design applications. One example of a fundamental design challenge is the search for novel stable radical scaffolds for an aqueous redox flow battery that simultaneously satisfy redox requirements at the anode and cathode, as relatively few stable organic radicals are known to exist. To meet this challenge, we develop a new open-source molecular optimization framework based on AlphaZero coupled with a fast, machine-learning-derived surrogate objective trained with nearly 100,000 quantum chemistry simulations. The objective function comprises two graph neural networks: one that predicts adiabatic oxidation and reduction potentials and a second that predicts electron density and local three-dimensional environment, previously shown to be correlated with radical persistence and stability. With no hard-coded knowledge of organic chemistry, the reinforcement learning agent finds molecule candidates that satisfy a precise combination of redox, stability and synthesizability requirements defined at the quantum chemistry level, many of which have reasonable predicted retrosynthetic pathways. The optimized molecules show that alternative stable radical scaffolds may offer a unique profile of stability and redox potentials to enable low-cost symmetric aqueous redox flow batteries.

25 ENERGY STORAGE↗

Gauges, loops, and polynomials for partition functions of graphical models

Graphical models represent multivariate and generally not normalized probability distributions. Computing the normalization factor, called the partition function, is the main inference challenge relevant to multiple statistical and optimization applications. The problem is #P-hard that is of an exponential complexity with respect to the number of variables. Here, aimed at approximating the partition function, we consider multi-graph models where binary variables and multivariable factors are associated with edges and nodes, respectively, of an undirected multi-graph. We suggest a new methodology for analysis and computations that combines the Gauge function technique from Chertkov and Chernyak with the technique developed in Anari and Oveis Gharan 2017 arXiv:1702.02937; Gurvits 2011 arXiv:1106.2844; Straszak and Vishnoi 2017 55th Annual Allerton Conf. on Communication, Control, and Computing, based on the recent progress in the field of real stable polynomials. We show that the Gauge function, representing a single-out term in a finite sum expression for the partition function which achieves extremum at the so-called belief-propagation gauge, has a natural polynomial representation in terms of gauges/variables associated with edges of the multi-graph. Moreover, Gauge function can be used to recover the partition function through a sequence of transformations allowing appealing algebraic and graphical interpretations. Algebraically, one step in the sequence consists of the application of a differential operator over gauges associated with an edge. Graphically, the sequence is interpreted as a repetitive elimination/contraction of edges resulting in multi-graph models on decreasing in size (number of edges) graphs with the same partition function as in the original multi-graph model. Even though the complexity of computing factors in the sequence of the derived multi-graph models and respective Gauge functions grow exponentially with the number of eliminated edges, polynomials associated with the new factors remain bi-stable if the original factors have this property. Moreover, we show that BP estimations in the sequence do not decrease, each low-bounding the partition function.

97 MATHEMATICS AND COMPUTING↗

Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms. These constraints arise due to expensive self-consistent ground-state electronic structure calculations that can often scale cubically with the number of atoms. Linearly scaling methods depend on computing the density matrix P from the Hamiltonian matrix H by exploiting the sparsity in both matrices. The second-order spectral projection (SP2) algorithm is an O(N) algorithm that computes P with a sequence of 40 - 50 matrix-matrix multiplications. In this paper, we present task-based implementations of a recently developed data-parallel graph-based approach to the SP2 algorithm, G-SP2. We represent the density matrix P as an undirected graph and use graph partitioning techniques to divide the computation into smaller independent tasks. The partitions thus obtained are generally not of equal size and give rise to undesirable load imbalances in standard MPI-based implementations. This load-balancing challenge can be mitigated by dynamically scheduling parallel computations at runtime using task-based programming models. We develop task-based implementations of the data-parallel G-SP2 algorithm using both Intel's Concurrent Collections (CnC) as well as the Charm++ programming model and evaluate these implementations for future use. Scaling and performance results of our implementations are investigated for representative segments of QMD simulations for solvated protein systems containing more than 10,000 atoms.

97 MATHEMATICS AND COMPUTING↗

Fast Transient Simulations for Multi-Segment Transmission Lines with a Graphical Model

This paper studies a computationally efficient algebraic graph theory engine for simulating time-domain one-dimensional waves in a multi-segment transmission line, such as for reflectometry applications. Efficient simulation of time-domain signals in multi-segment transmission lines is challenging because the number of propagation paths (and therefore the number of operations) increases exponentially with each new interface. We address this challenge through the use of a frequency-domain, algebraic graphical model of wave propagation, which is then converted to the time domain via the Fourier transform. We use this model to achieve an exact, stable, and computationally efficient (O(NQ), where N is the number of segments and Q is the bandwidth) approach for studying one-dimensional wave propagation. Our approach requires the reflection and transmission coefficients for each interface and each segment's complex propagation constant. Furthermore, we compare our simulation results with known analytical solutions.

42 ENGINEERING↗

URBAN-NET: A Network-based Infrastructure Monitoring and Analysis System for Emergency Management and Public Safety

Abstract Critical Infrastructures (CIs) such as energy, water, and transportation are complex networks that are crucial for sustaining day-to-day commodity flows vital to national security, economic stability, and public safety. The nature of these CIs is such that failures caused by an extreme weather event or a man-made incident can trigger widespread cascading failures, sending ripple effects at regional or even national scales. To minimize such effects, it is critical for emergency responders to identify existing or potential vulnerabilities within CIs during such stressor events in a systematic and quantifiable manner and take appropriate mitigating actions. We present here a novel critical infrastructure monitoring and analysis system named URBAN-NET. The system includes a software stack and tools for monitoring CIs, pre-processing data, interconnecting multiple CI datasets as a heterogeneous network, identifying vulnerabilities through graph-based topological analysis, and predicting consequences based on what-if simulations along with visualization. As a proof-of-concept, we present several case studies to show the capabilities of our system. We also discuss remaining challenges and future work.

Lee, Sangkeun↗

From Data to Knowledge: A Graph-Based Reliability Approach to Assess System Health

With the goal of maximizing plant reliability and availability, complex systems such as nuclear power plants continuously monitor and record the performance and the health status of many components, assets, and systems. Such data may take the form of online monitoring data, condition reports, and maintenance reports and it carries the potential to provide system engineers with insights into anomalous behaviors or degradation trends as well as the possible causes behind them and to predict their direct consequences. The analysis of such data poses however few challenges. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers or databases), others are conceptual in nature (i.e., data elements come in different formats, numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). This paper directly tackles these challenges, and it focuses on the integration of all these data elements in order to assist plant system engineers in analyzing component, assets, and systems performances and optimize maintenance activities. This is performed by 1) extracting knowledge from textual data via technical language processing methods, and 2) quantifying system, asset, and component health from numeric condition-based data. We rely on model-based system engineering (MBSE) models of systems and assets to identify their architecture and functional (i.e., cause and effect) relations. Numeric and textual data elements are then associated with an MBSE graph element, based on their nature. This bonding of MBSE models and data elements constitutes a first-of-its-kind knowledge graph of a nuclear power plants system, with data elements being organized in a structured manner that enables system engineers to identify cause-effect trends in data elements and carry out appropriate actions in response.

97 MATHEMATICS AND COMPUTING↗

Conforming window functions for meshfree methods

Window functions provide a base for the construction of approximation functions in many meshfree methods. They control the smoothness and extent of the approximation functions and are commonly defined using Euclidean distances which helps eliminate the need for a meshed discretization, simplifying model development for some classes of problems. However, for problems with complicated geometries such as nonconvex or multi-body domains, poor solution accuracy and convergence can occur unless the extents of the window functions, and thus approximation functions, are carefully controlled, often a time consuming or intractable task. Here in this paper, we present a method to provide more control in window function design, allowing efficient and systematic handling of complex geometries. “Conforming” window functions are constructed using Bernstein–Bézier splines defined on local triangulations with constraints imposed to control smoothness. Graph distances are used in conjunction with Euclidean metrics to provide adequate information for shaping the window functions. The conforming window functions are demonstrated using the Reproducing Kernel Particle Method showing improved accuracy and convergence rates for problems with challenging geometries. Conforming window functions are also demonstrated as a means to simplify the imposition of essential boundary conditions.

, rapid design-to-analysis↗

Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and address challenges of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used in the Global Natural Products Social Molecular Networking platform, are a prominent strategy for exploring and visualizing molecular relationships and improving annotation. MNs are mathematical graphs showing the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated with a single molecular identity. Here, this paper introduces “molecular hypernetworks” (MHNs) as more complex MN models able to natively represent multiway relationships among observations. Compared to MNs, MHNs can more parsimoniously represent the inherent complexity present among groups of observations, initially supporting improved exploratory data analysis and visualization. MHNs also promise to increase confidence in annotation propagation, for both human and analytical processing. We first illustrate MHNs with simple examples, and build them from liquid chromatography- and ion mobility spectrometry-separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

Toward a Unified Routing Framework for Delay-Tolerant Networking

Routing in Delay-/Disruption-Tolerant Networking (DTN) has long been recognized as a challenging research topic. The difficulty lies in the fact that link intermittency and network partitioning, possibly coupled with long delays, prevent the use of Internet solutions based on an up-to-date comprehensive knowledge of network topology, as communicated by routing protocols. In the literature on DTN routing, there is a dichotomy between solutions designed for deterministic (e.g., space flight) networks, such as Contact Graph Routing (CGR), and the wide variety of protocols designed for opportunistic terrestrial networks. After a discussion of the origin and motivations of this duality, the paper presents an opportunistic extension of CGR (OCGR). The aim is to try to resolve the DTN routing dichotomy by providing a unified approach suitable for all DTN environments.

Routing↗

A General Materials Data Science Framework for Quantitative 2D Analysis of Particle Growth from Image Sequences

Abstract Phase transformations are a challenging problem in materials science, which lead to changes in properties and may impact performance of material systems in various applications. We introduce a general framework for the analysis of particle growth kinetics by utilizing concepts from machine learning and graph theory. As a model system, we use image sequences of atomic force microscopy showing the crystallization of an amorphous fluoroelastomer film. To identify crystalline particles in an amorphous matrix and track the temporal evolution of the particle dispersion, we have developed quantitative methods of 2D analysis. 700 image sequences were analyzed using a neural network architecture, achieving 0.97 pixel-wise classification accuracy as a measure of the correctly classified pixels. The growth kinetics of isolated and impinged particles were tracked throughout time using these image sequences. The relationship between image sequences and spatiotemporal graph representations was explored to identify the proximity of crystallites from each other. The framework enables the analysis of all image sequences without the requirement of sampling for specific particles or timesteps for various materials systems.

36 MATERIALS SCIENCE↗

Steady-State Analysis of Microgrid Distributed Control Under Denial of Service Attacks

Distributed control is an effective method to coordinate multiple components in a microgrid. It usually has mandatory requirements for communication graph topology; changing the topology unexpectedly could disrupt the operation of a distributed controller. A denial of service (DoS) attack blocks communication channels to cause variations in communication graph. Unforeseen topology changes render a controller to receive incomplete system information. Control decisions made based on incorrect information can lead to significantly reduced grid supporting capability. As a result, the vital power balance between generation and load may be challenged. Determining power balance requires steady-state power flow analysis; however, the cyber-induced steady-state analysis is not well studied in the literature. Here, in this article, we show that a cyber–physical microgrid with unknown DoS attacks has augmented uncertain power flow equations, whose special structure creates new computational issue to determining power balance. To deal with the issue, we develop a novel cyber-induced microgrid model: the cyber–physical system is transformed into a pure physical model, where the disruption effects of DoS in the cyber layer are shown to be equivalent to the variations of the physical model parameters. With the transformed system, we develop a sufficient condition to ascertain the system power balance under unknown DoS attacks. In addition, practical insights for resilient distributed control design are shown as well.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Illuminating the Material World: Autonomous Microscopy to Understand Order, Disorder, and Everything In Between

Artificial intelligence (AI) holds immense promise for revolutionizing microscopy, yet its widespread adoption has been hindered by challenges ranging from user inexperience to limited model transferability and difficulties in operationalizing machine learning. This presentation showcases our approach to developing practical autonomy for materials discovery, aiming to accelerate the integration of AI into everyday microscopy workflows. As shown in Fig. 1, I will focus on three key areas: understanding order-disorder transitions, quantifying point defects, and achieving truly device-scale microscopy. First, I will demonstrate the power of multi-modal knowledge graphs for integrating diverse microscopy data. By combining imaging, spectroscopy, and diffraction data, these graphs provide a holistic view of material behavior, capturing the intricate relationships between different modalities [1,2]. I will present a case study on how these models illuminate the structural and chemical changes associated with irradiation in oxide thin films, revealing critical insights for designing materials for extreme environments like spaceflight and nuclear energy. Specifically, I will show how multi-modal analysis clarifies the evolution of order-disorder transitions under irradiation, a key factor influencing material performance in these applications. Next, I will address the challenge of quantifying point defects in 2D materials. We demonstrate the application of computer vision and transfer learning to accurately identify and classify various defect types, such as vacancies and substitutional atoms, and to quantify their concentrations. This information is crucial for understanding and tailoring the properties of 2D materials for applications in electronics, optoelectronics, and catalysis. For example, I will show how our models can characterize the topological distribution of point defects in MXene transition metal carbides, providing valuable insights for optimizing their performance in energy storage and separation science. Finally, I will discuss our progress toward autonomous device-scale microscopy [3,4]. We are fundamentally redesigning electron microscopes around the principles of machine reasoning, enabling automation beyond basic tasks like sample navigation and data acquisition to include sophisticated experimental design. This approach paves the way for truly reproducible and massively scaled analysis campaigns. I will emphasize the importance of autonomous microscopy platforms for high-throughput materials discovery and characterization, facilitating the rapid screening of materials for a broad range of applications and accelerating the development of next-generation technologies.

36 MATERIALS SCIENCE↗