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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 271 records · Page 15

Cyber-Physical Event Emulation-Based Transmission-and-Distribution Co-Simulation for Situational Awareness of Grid Anomalies (SAGA)

Energy management of transmission and distribution networks (T&D) is becoming more challenging with the accelerated adoption of distributed energy resources (DERs)-such as distributed photovoltaic generation and battery energy storage systems (BESS)-on the electric grid. To better analyze the impacts of DERs on both transmission and distribution systems, a comprehensive T&D co-simulation platform is developed. Further, with DERs more actively participating in system operation-e.g., by providing real-time grid services-their cyber vulnerability needs to be better understood to maintain system reliability. This paper discusses a cyber-physical events emulation-based T&D co-simulation platform to perform comprehensive cyber events emulations, physical simulation, and analysis of interdependent impacts. Results from the case studies-which show how cyber events on a synthetic distribution network can impact operations on the transmission and distribution network-validate that the proposed T&D cosimulation platform can perform cyber-physical events emulation and produce response in near realtime; therefore, with extensive simulation using the proposed co-simulation platform, the system operators can accumulate adequate training data for system situational awareness of grid anomalies.

anomalies detection↗

Recyclability of reversible polymer networks over a Dozen reprocessing cycles

Reversible polymer networks capable of reversible reactions along their backbone provide a promising strategy for addressing waste management challenges associated with conventional thermoset products. However, reversible polymer networks cannot be recycled infinitely. Unavoidable side reactions eventually cause significant degradation of mechanical properties or loss of recyclability. This study aims to answer a simple yet critical question on reversible polymer network systems: how many reprocessing cycles can be achieved before profound mechanical degradation or a loss of recyclability? The recyclability of Diels–Alder (DA) network samples was evaluated by repeating consistent reprocessing cycles until they were no longer reprocessable. To enhance their recyclability, the chemical structure of the maleimide precursor was tailored to mitigating side reactions by maleimide homopolymerization. Remarkably, by employing a maleimide precursor with alkyl substitutions on its phenyl group, the DA network system attained 12 reprocessing cycles using injection molding at 160 °C without significant degradation of mechanical properties. However, the 13th reprocessing cycle did not succeed. Rheological analysis revealed the accumulation of non-reversible bonds within the network structure during repeated reprocessing, despite fairly consistent mechanical properties under operating conditions. This study demonstrates that the rational design of the maleimide precursor is an effective means to enhance the reprocessability of DA networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum algorithms for geologic fracture networks

Abstract Solving large systems of equations is a challenge for modeling natural phenomena, such as simulating subsurface flow. To avoid systems that are intractable on current computers, it is often necessary to neglect information at small scales, an approach known as coarse-graining. For many practical applications, such as flow in porous, homogenous materials, coarse-graining offers a sufficiently-accurate approximation of the solution. Unfortunately, fractured systems cannot be accurately coarse-grained, as critical network topology exists at the smallest scales, including topology that can push the network across a percolation threshold. Therefore, new techniques are necessary to accurately model important fracture systems. Quantum algorithms for solving linear systems offer a theoretically-exponential improvement over their classical counterparts, and in this work we introduce two quantum algorithms for fractured flow. The first algorithm, designed for future quantum computers which operate without error, has enormous potential, but we demonstrate that current hardware is too noisy for adequate performance. The second algorithm, designed to be noise resilient, already performs well for problems of small to medium size (order 10–1000 nodes), which we demonstrate experimentally and explain theoretically. We expect further improvements by leveraging quantum error mitigation and preconditioning.

58 GEOSCIENCES↗

Theoretical guarantees for permutation-equivariant quantum neural networks

Despite the great promise of quantum machine learning models, there are several challenges one must overcome before unlocking their full potential. For instance, models based on quantum neural networks (QNNs) can suffer from excessive local minima and barren plateaus in their training landscapes. Recently, the nascent field of geometric quantum machine learning (GQML) has emerged as a potential solution to some of those issues. The key insight of GQML is that one should design architectures, such as equivariant QNNs, encoding the symmetries of the problem at hand. Here, we focus on problems with permutation symmetry (i.e., symmetry group $S_n$), and show how to build $S_n$-equivariant QNNs We provide an analytical study of their performance, proving that they do not suffer from barren plateaus, quickly reach overparametrization, and generalize well from small amounts of data. To verify our results, we perform numerical simulations for a graph state classification task. Our work provides theoretical guarantees for equivariant QNNs, thus indicating the power and potential of GQML.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Learning of networked spreading models from noisy and incomplete data

Recent years have seen a lot of progress in algorithms for learning parameters of spreading dynamics from both full and partial data. Some of the remaining challenges include model selection under the scenarios of unknown network structure, noisy data, missing observations in time, as well as an efficient incorporation of prior information to minimize the number of samples required for an accurate learning. Here, in this work, we introduce a universal learning method based on a scalable dynamic message-passing technique that addresses these challenges often encountered in real data. The algorithm leverages available prior knowledge on the model and on the data, and reconstructs both network structure and parameters of a spreading model. We show that a linear computational complexity of the method with the key model parameters makes the algorithm scalable to large network instances.

97 MATHEMATICS AND COMPUTING↗

Beyond 4D tracking: using cluster shapes for track seeding

Tracking is one of the most time consuming aspects of event reconstruction at the Large Hadron Collider (LHC) and its high-luminosity upgrade (HL-LHC). Innovative detector technologies extend tracking to four-dimensions by including timing in the pattern recognition and parameter estimation. However, present and future hardware already have additional information that is largely unused by existing track seeding algorithms. The shape of pixel-clusters provides an additional dimension for track seeding that can significantly reduce the combinatorial challenge of track finding. We use neural networks to show that cluster shapes can reduce significantly the rate of fake combinatorical backgrounds while preserving a high efficiency. We demonstrate this using the information in cluster singlets, doublets and triplets. Numerical results are presented with simulations from the TrackML challenge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Structure and properties of densified silica glass: characterizing the order within disorder

The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi 4<:sub> tetrahedra.

36 MATERIALS SCIENCE↗

Poisson hurdle model-based method for clustering microbiome features

Abstract Motivation High-throughput sequencing technologies have greatly facilitated microbiome research and have generated a large volume of microbiome data with the potential to answer key questions regarding microbiome assembly, structure and function. Cluster analysis aims to group features that behave similarly across treatments, and such grouping helps to highlight the functional relationships among features and may provide biological insights into microbiome networks. However, clustering microbiome data are challenging due to the sparsity and high dimensionality. Results We propose a model-based clustering method based on Poisson hurdle models for sparse microbiome count data. We describe an expectation–maximization algorithm and a modified version using simulated annealing to conduct the cluster analysis. Moreover, we provide algorithms for initialization and choosing the number of clusters. Simulation results demonstrate that our proposed methods provide better clustering results than alternative methods under a variety of settings. We also apply the proposed method to a sorghum rhizosphere microbiome dataset that results in interesting biological findings. Availability and implementation R package is freely available for download at https://cran.r-project.org/package=PHclust. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

Hybrid Attack Graph Generation with Graph Convolutional Deep-Q Learning

Critical infrastructures such as power grids have become increasingly complex, connected, and vulnerable to adverse scenarios, including cyber and physical attacks and faults. Effective risk mitigation for such cyber-physical energy systems (CPES), requires preemptive knowledge of likely adversarial attack scenarios. Hybrid Attack Graph (HAG) is a structured way to represent an adversarial scenario as an attack sequence using a threat model. However, the scarcity of documented attack sequences hinders analysts and CPES planners’ ability to identify credible attack scenarios for a given CPES. We propose a data-driven Graph Convolutional Deep-Q Network (GCDQ) to address this data challenge through generating HAGs. By leveraging limited real-world observations from the MITRE ATT&CK knowledge base, our GCDQ model synthesizes realistic graphs with the targeted attribute of minimum detectability via reinforcement learning. This generative model is the first step in creating a tool to substantially boost the attack sequence dataset and enhance the performance of CPS defense-related tasks by providing insights into likely attack sequences with given attributes.

deep learning, artificial intelligence↗

Modeling Framework for the Assessment of a Sustainable Hydrogen Production and Supply Chain Network in California

The cost-effective and sustainable deployment of hydrogen supply and demand networks, especially in large economic regions like California, can be challenging considering the spatial-temporal availability and variability of the different actors across the network such as production processes, distribution modes, and end-users. In this presentation, we will provide an overview and demonstration of a modeling framework used to assess the environmental, economic, and human health impacts of plausible hydrogen production and supply chain networks in California. Scenarios focus on green hydrogen production pathways using water electrolysis and biomass gasification. End-use applications included in the model are transit, medium and heavy-duty trucking, port authorities, and power and aviation companies that currently consume natural gas, diesel, and aviation fuel for their day-to-day operation. Representative locations for hydrogen production and end-use are based on recent projections of the hydrogen economy in California. All mass and energy flows, as well as estimated emissions, are based on H2A process model designs and projections of technology performance, literature review, and LBNL process, economic and life cycle modeling, and not on company data for the sake of this presentation. Human health impacts are included following methodologies developed for the University of California Irvine HyDeal project. Life cycle phases associated with hydrogen production include feedstock preparation (water and biomass), energy production and consumption (renewable, grid, and combination of renewable and grid electricity), maintenance (chemical utilization in electrolysis and natural gas combustion in gasification), carbon sequestration, hydrogen storage (compression and liquefaction), and distribution (truck and pipeline). We apply the framework utilizing California specific emission factors, financial data, and human health damages and explore the impact of network characteristics on results. Example variations include: the inclusion of policy incentives or not, different representations of the electricity grid and source, electrolysis versus gasification versus combinations of both for production, liquefaction versus compression based on producer capacity cutoffs, transportation truck versus pipeline based on existing infrastructure, and ultimate end use. Comparison of these different scenarios can help inform future projects by demonstrating the trade-offs among environmental, economic, and human health impacts. This model, automated in R, is a starting platform upon which new analysis, modeling capabilities, locations, and emission factors can be rapidly tested and integrated.

Zaki, Mohammed Tamim↗

Port scanner and Testing Suite

This project addresses the challenge of identifying and managing open network ports across physical and virtual hosts. The current form of verifying ports in use required manually searching individual ports - a process that was both time- consuming and a potential bottleneck for deployment timelines. To resolve this, an automated port scanning tool was developed in Python. The tool supports simultaneous multiple port scans. To ensure functionality and long-term maintainability, a comprehensive testing suite was implemented using Python’s unittest framework. Edge cases, including valid port numbers, reversed ranges, and closed ports, were explicitly tested to ensure robust handling of real-world scenarios. The resulting tool reduces the time required to verify port security across a network, supporting both targeted and host checks and broader Classless Inter-Domain Routing (CIDR) -based network scans. This work demonstrates the value of automation and test-driven development in strengthening network security practices, and provides a foundation for future enhancements.

Rivera, Linda [Fermilab]↗

Challenges in Training PINNs: A Loss Landscape Perspective

This paper explores challenges in training Physics Informed Neural Networks (PINNs), emphasizing the role of the loss landscape in the training process. We examine difficulties in minimizing the PINN loss function, particularly due to ill conditioning caused by differential operators in the residual term. We compare gradient-based optimizers Adam, L-BFGS, and their combination Adam+L-FGS, showing the superiority of Adam+L-BFGS, and introduce a novel secondorder optimizer, NysNewton-CG (NNCG), which significantly improves PINN performance. Theoretically, our work elucidates the connection between ill-conditioned differential operators and ill-conditioning in the PINN loss and shows the benefits of combining first- and second-order optimization methods. Our work presents valuable insights and more powerful optimization strategies for training PINNs, which could improve the utility of PINNs for solving difficult partial differential equations.

Rathore, Pratik↗

Comprehensive framework for assessing and optimizing existing research networks

Conservation, monitoring, and research networks, or collections of ecological research sites unified under a common mission of data collection or a research mission, are essential infrastructure for understanding large landscapes. However, most networks developed opportunistically over decades rather than through systematic design, creating potential limitations in the ability to address conservation challenges across entire regions. We developed a framework to evaluate how well an existing research network represents the environmental conditions its members study and devised an approach to rank sites of priority for strategic expansion. Our approach measures performance through environmental representativeness, geographic coverage, and adequacy for scientific inference and thus optimizes limited monitoring resources to maximize scientific impact. We demonstrated this approach with the U.S. Department of Agriculture (USDA) Forest Service Experimental Forests and Ranges Network (EFRN), a 79‐site network across the United States that grew opportunistically over a century. At the national scale, the network effectively captured high‐biomass forests important for carbon cycle research; 82% of forest biomass was in well‐represented areas. Some areas in Texas, Florida, the Rocky Mountains, and the West Coast had no relevant EFRN sites, which limits the ability to make regional inferences. A fundamental challenge for the EFRN was that sites improving regional extent coverage sometimes provided minimal national benefits, which can create conflicts between local and global priorities. Adding the highest‐ranked candidate site provided a relevant site for 17% of currently poorly represented 1‐km pixel cells nationally, but regional and national site rankings varied considerably due to nested spatial inference. This framework provides quantitative tools for strategic infrastructure decision‐making, ensures that limited monitoring resources maximize conservation impact, and can be applied broadly to address the widespread challenge of optimizing conservation and monitoring networks worldwide.

additional site↗

Surrogate Model for Distribution Networks Influenced by Weather

Here, we propose a method for generating reduced representations of time series and for constructing low dimensional surrogate models for time dependent calculations of power and voltage in distribution networks. We employ Fourier polynomials. The surrogate model strategy is aimed at reducing the computational cost of time dependent simulations, albeit, at the expense of fidelity. The reduced representation is achieved by identifying a small and most consequential subset of degrees of freedom. In power and voltage distribution networks dynamics that are heavily influenced by strong cyclic weather events, e.g., the hourly, diurnal and seasonal cycles, the weather/climate time series spectrum exposes these most energetic components. Once the degrees of freedom are identified their amplitudes are optimized using training data. The key challenge in using spectral methods in power network surrogates is addressing the computation of quotients. For this we propose a numerically-stable deconvolution strategy.

Weather events↗

Towards a more general understanding of the algorithmic utility of recurrent connections

Lateral and recurrent connections are ubiquitous in biological neural circuits. Yet while the strong computational abilities of feedforward networks have been extensively studied, our understanding of the role and advantages of recurrent computations that might explain their prevalence remains an important open challenge. Foundational studies by Minsky and Roelfsema argued that computations that require propagation of global information for local computation to take place would particularly benefit from the sequential, parallel nature of processing in recurrent networks. Such “tag propagation” algorithms perform repeated, local propagation of information and were originally introduced in the context of detecting connectedness, a task that is challenging for feedforward networks. Here, we advance the understanding of the utility of lateral and recurrent computation by first performing a large-scale empirical study of neural architectures for the computation of connectedness to explore feedforward solutions more fully and establish robustly the importance of recurrent architectures. In addition, we highlight a tradeoff between computation time and performance and construct hybrid feedforward/recurrent models that perform well even in the presence of varying computational time limitations. We then generalize tag propagation architectures to propagating multiple interacting tags and demonstrate that these are efficient computational substrates for more general computations of connectedness by introducing and solving an abstracted biologically inspired decision-making task. Our work thus clarifies and expands the set of computational tasks that can be solved efficiently by recurrent computation, yielding hypotheses for structure in population activity that may be present in such tasks.

59 BASIC BIOLOGICAL SCIENCES↗

Predicting the von Neumann entanglement entropy using a graph neural network

Calculating the von Neumann entanglement entropy from experimental data is challenging due to its dependence on the complete wavefunction, forcing reliance on approximations such as classical mutual information (MI). We propose a machine learning approach using a graph neural network to predict the von Neumann entropy directly from experimentally accessible bitstrings. We test this approach on a Rydberg ladder system and achieve a mean absolute error of $3.6\,\times 10^{-3}$ when evaluating within the training range on a dataset with entropy values ranging from 0 to 1.9. The model achieves a mean absolute percentage error of 1.44% and outperforms MI-based bounds. When tested beyond the training range, the model maintains reasonable accuracy. Furthermore, we demonstrate that fine-tuning the model with small datasets significantly improves performance on data outside the original training range.

graph neural networks↗

Biologically-informed excitatory and inhibitory ratio for robust spiking neural network training

Spiking neural networks drawing inspiration from biological constraints of the brain promise an energy-efficient paradigm for artificial intelligence. However, challenges exist in identifying guiding principles to train these networks in a robust fashion. In addition, training becomes an even more difficult problem when incorporating biological constraints of excitatory and inhibitory connections. In this work, we identify several key factors, such as low initial firing rates and diverse inhibitory spiking patterns, that determine the overall ability to train in the context of spiking networks with various ratios of excitatory to inhibitory neurons. The results indicate networks with biologically-realistic excitatory:inhibitory ratios can reliably train at low activity levels and in noisy environments. Additionally, the Van Rossum distance, a measure of spike train synchrony, provides insight into the importance of inhibitory neurons to increase network robustness to noise. This work supports further biologically-informed large-scale networks and energy efficient hardware implementations.

bio-inspired computing↗

Science acceleration and accessibility with self-driving labs

In the evolving landscape of scientific research, the complexity of global challenges demands innovative approaches to experimental planning and execution. Self-Driving Laboratories (SDLs) automate experimental tasks in chemical and materials sciences and the design and selection of experiments to optimize research processes and reduce material usage. This perspective explores improving access to SDLs via centralized facilities and distributed networks. We discuss the technical and collaborative challenges in realizing SDLs’ potential to enhance human–machine and human–human collaboration, ultimately fostering a more inclusive research community and facilitating previously untenable research projects.

Canty, Richard B. [North Carolina State University↗