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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 649 records · Page 36

AWB-GCN: A Graph Convolutional Network Accelerator with Runtime Workload Rebalancing

The recent development of deep learning has been mostly focusing on Euclidean data, such as images, videos, audios, etc. However, most real-world information and relation are often expressed as graphs. To efficiently learn from graph data, graph convolutional networks (GCNs) emerge as a promising approach, showing advantages in several practical applications such as social network analysis, knowledge discovery, 3D modeling, motion capturing, etc. Real-world graphs are usually extremely large and imbalanced, posting significant performance demand and design challenges on the hardware dedicated for GCN inference. In this paper, we propose an architecture design called UW-GCN to accelerate graph convolutional network inference. To tackle the major performance bottleneck from workload imbalance, we propose dynamic neighborhood stealing and remote chunk shuffling techniques, relying on hardware flexibility to achieve hardware auto-tuning under negligible area or delay overhead. Specifically, UW-GCN is able to smartly profile the sparse graph pattern while continuously adjusting the workload distribution via routing reconfiguration among parallel processing elements (PEs). The ideal configuration is then reused in the remaining iterations. To the best of our knowledge, this is the first accelerator design particularly for GCN and the first work relying on hardware auto-tuning, which is normally based on software, to achieve near-optimal workload balance in processing sparse structures.

Geng, Tong↗

Characterizing manufacturing sector disruptions with targeted mitigation strategies

It has become clear in recent decades that manufacturing supply chains are increasingly vulnerable to disruptions of varying geographical scales and intensities. These disruptions—whether intentional, accidental, or resulting from natural disasters—cause failures and capacity reductions to manufacturing infrastructure, with lasting effects that can cascade throughout the manufacturing network. An overall lack of understanding of solutions to mitigate disturbances has rendered the challenge of reducing manufacturing supply chain vulnerability even more difficult. Additionally, the variability of disruptions and their impacts complicates policy maker and stakeholder efforts to plan for specific disruptive scenarios. It is necessary to comprehend different kinds of disturbances and group them based on stakeholder-provided metrics to support planning processes and modeling efforts that promote adaptable, resilient manufacturing supply chains. This paper reviews existing methods for risk management in manufacturing supply chains and the economic and environmental impacts of disruptions. In addition, we develop a framework using agglomerative hierarchical clustering to classify disruptions using U.S. manufacturing network data between 2000 and 2021 and characteristic metrics defined in the literature. Our review identifies five groups of disruptions and discusses both general mitigation methods and strategies targeting each identified group. Further, we highlight gaps in the literature related to estimating and including environmental costs in disaster preparedness and mitigation planning. We also discuss the lack of easily available metrics to quantify environmental impacts of disruptions and how such metrics could be included into our methodology.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DS-GL: Advancing Graph Learning via Harnessing the Power of Nature within Dynamic Systems

With the rapid digitization of the world, an increasing number of real-world applications are turning to nonEuclidean data, modeled as graphs. Due to their intrinsic high complexity and irregularity, learning from graph data demands tremendous computational power. Recently, CMOS-compatible Ising machines, i.e., dynamic systems composed of CMOS components, have emerged as a new approach that harnesses the inherent power of natural annealing within dynamic systems to efficiently resolve binary optimization problems and have been adopted for traditional graph computation, such as max-cut. However, when performing complex Graph Learning (GL) tasks, Ising machines face significant hurdles: (i) they are inherently binary and thus ill-suited for real-valued problems; (ii) their expensive all-to-all coupling network that guarantees effective natural annealing poses daunting scalability concerns. To address these challenges, this paper proposes a nature-powered graph learning framework dubbed DS-GL, which is the first effort to transform the process of solving graph learning problems into the natural annealing process within a parameterized dynamic system embodied as a CMOS chip. To tackle the two major hurdles, DS-GL first augments the Ising machine architecture to modify the self-reaction term of its Hamiltonian function from linear to quadratic, effectively serving as an energy regulator. This adjustment maintains the system’s original physical interpretation while enabling it to process continuous, real-valued data. Second, to address the scaling issue, DS-GL further upgrades the real-valued dense Ising machine by decomposing it into a mesh-based multi-PE dynamic system that supports efficient distributed spatial-temporal co-annealing across different PEs through sparse interconnects. By exploiting the inherent sparsity and component structures in real-world graphs, DS-GL is able to map complex graph learning tasks onto the scalable dynamic system while maintaining high accuracy. Evaluations with three diverse GL applications across six real-world datasets, including traffic flow and COVID-19 prediction, show that DS-GL can deliver from 102× to 106× speedups and 500× energy reduction over Graph Neural Networks on GPUs, with 5% - 20% accuracy enhancement.

Song, Ruibing↗

Designing, Constructing, and Operating an IPv6 Network at SC23: A case study in implementing the IPv6 protocol on a heterogenous network that supports the SC23 conference

IPv6 is the current version of IP, the protocol that is used to route traffic across internet connections. This standard was originally developed as a new approach to mitigate concerns about address exhaustion and allow for near infinite scalability. While this protocol has gained significant support in mobile and broadband networks, as well as being the default for networks in emerging economies, it has yet to be fully adopted as a standard deployment model. Complications include legacy devices unable to support the proposed changes, as well as potential challenges that exist between devices that may not be able to fully implement current standards or configuration norms. The SCinet volunteers who deliver advanced networking to support the SC Conference set an ambitious goal of deploying an IPv6-only network at SC23. While the necessary technology is widely available and understood, the implications of deployment to support more than 15,000 users, each with multiple devices of different operating environments and ages, presents a unique technology and policy challenge. This paper will highlight the effort put into designing, implementing, and operating this innovative IPv6-only environment.

Robinson, Kate↗

An Evaluation of Co-Simulation for Modeling Coupled Natural Gas and Electricity Networks

Reliance on natural gas for power generation has increased the coupling between gas and power networks. While this coupling can bring operational and economic benefits, it can also yield challenges, as the constraints in one system can impact the other. Co-simulation can capture the constraints and interactions between these systems, but so far, there has been limited comparison of co-simulation results to those of an integrated model. In this work, we develop a new co-simulation framework using the HELICS platform and the SAInt tool for modeling transient gas and AC optimal power flow. We evaluate this co-simulation framework against a fully integrated version of the SAInt power and gas simulators, thus providing a benchmarking of the co-simulation approach. We compare results across the two approaches for two test networks and a network representing the Belgian power and gas networks, testing both normal operating conditions and cases with compressor disruptions. In each of the cases tested, we find nearly identical results from the two approaches across various metrics of interest, such as nodal pressure, gas flow rates, and active power generation. This alignment suggests that co-simulation can yield comparable results to fully integrated models for modeling coupled gas and electricity networks.

03 NATURAL GAS↗

Communication Network Layer State Estimation Measurement Model for a Cyber-Secure Smart Grid

Network communication has been proven to be a very important tool and a key factor in the recent development and progress of the power grid operation. It is also considered as the foundation for the smart grid because information and communication are integrated into electricity distribution to achieve reliable and accurate knowledge of the power grid. In previous years, absorbing energy from substations and delivering it to customers was the only type of interaction we knew between utility companies and customers. Presently, the growing connections of small distributed generation units caused by the cost reduction of most of the technologies used in generation and storage of electrical energy, along with the potential benefits of renewable energy have pushed many researchers to look into the improvement of information and communication technologies (ICT) in order to ensure a bidirectional flow of power and data. Moreover, the evolution of information and communication technologies and its applications to smart grid have converted the smart grid into a cyber-physical system where vulnerabilities and additional security challenges such as cyber-threats and cyber-attacks have emerged. Previously, we have demonstrated that using machine learning-based processing on data gathered from communication networks and the power grid was a promising solution for detecting cyber threats by implementing a co-simulation of cyber-security for cross-layer strategy. Since the majority of the challenges observed can only be solved in the network communication layer, we present in this work a physics-based state estimation model of the communication network system towards enhanced cyber-physical security of the smart grid. Information integration with the previously developed machine learning model is developed, providing a enhanced cyber-physical security application for the smart grid. Easy-to-implement model, without hard-to-derive parameters, highlight potential aspects of the model for real-life applications.

Mathieu, Reynold↗

On the Representation of Hyporheic Exchange in Models for Reactive Transport in Stream and River Corridors

Efforts to include more detailed representations of biogeochemical processes in basin-scale water quality simulation tools face the challenge of how to tractably represent mass exchange between the flowing channels of streams and rivers and biogeochemical hotspots in the hyporheic zones. Multiscale models that use relatively coarse representations of the channel network with subgrid models for mass exchange and reactions in the hyporheic zone have started to emerge to address that challenge. Two such multiscale models are considered here, one based on a stochastic Lagrangian travel time representation of advective pumping and one on multirate diffusive exchange. The two models are formally equivalent to well-established integrodifferential representations for transport of non-reacting tracers in steady stream flow, which have been very successful in reproducing stream tracer tests. Despite that equivalence, the two models are based on very different model structures and produce significantly different results in reactive transport. In a simple denitrification example, denitrification is two to three times greater for the advection-based model because the multirate diffusive model has direct connections between the stream channel and transient storage zones and an assumption of mixing in the transient storage zones that prevent oxygen levels from dropping to the point where denitrification can progress uninhibited. By contrast, the advection-based model produces distinct redox zonation, allowing for denitrification to proceed uninhibited on part of the hyporheic flowpaths. These results demonstrate that conservative tracer tests alone are inadequate for constraining representation of mass transfer in models for reactive transport in streams and rivers.

54 ENVIRONMENTAL SCIENCES↗

A Comprehensive Analysis of Real-World Accelerometer Data Quality in a Global Smartphone-based Seismic Network

The proliferation of low-cost sensors in smartphones has facilitated numerous applications; however, large-scale deployments often encounter performance issues. Sensing heterogeneity, which refers to varying data quality due to factors such as device differences and user behaviors, presents a significant challenge. In this research, we perform an extensive analysis of 3-axis accelerometer data from the MyShake system, a global seismic network utilizing smartphones. We systematically evaluate the quality of approximately 22 million 3-axis acceleration waveforms from over 81 thousand smartphone devices worldwide, using metrics that represent sampling rate and noise level. We explore a broad range of factors influencing accelerometer data quality, including smartphone and accelerometer manufacturers, phone specifications (release year, RAM, battery), geolocation, and time. Our findings indicate that multiple factors affect data quality, with accelerometer model and smartphone specifications being the most critical. In addition, we examine the influence of data quality on earthquake parameter estimation and show that removing low-quality accelerometer data enhances the accuracy of earthquake magnitude estimation.

58 GEOSCIENCES↗

Explicit physics-informed neural networks for nonlinear closure: The case of transport in tissues

In upscaling methods, closures for nonlinear problems present a well-known challenge. While a number of theoretical methods have been proposed for handling such closures, nonlinearities still remain a significant obstacle for many problems. In this work, we use a combination of formal upscaling and data-driven machine learning for explicitly closing a nonlinear transport and reaction process in multiscale tissues. The classical effectiveness factor model is used to formulate the macroscale reaction kinetics. We train a multilayer perceptron network using training data generated by direct numerical simulations over microscale examples. Once trained, the network is used in an algorithm for numerically solving the upscaled (coarse-grained) differential equation describing mass transport and reaction in two example tissues. The network is described as being explicit in the sense that the network is trained using macroscale concentrations and gradients of concentration as components of the feature space rather than incorporating them as part of a constraint in the optimization process. Network training and solutions to the macroscale transport equations were computed for two different tissues. The two tissue types (brain and liver) exhibit markedly different geometrical complexity and spatial scale (cell size and sample size). The upscaled solutions for the average concentration are compared with numerical solutions derived from the microscale concentration fields by a posteriori averaging. There are three outcomes of this work of particular note. 1) Our overall approach results in an upscaled nonlinear PDE. The PDE is closed using a neural network, and our approach results in the definition of the classical effectiveness factor for effecting closure. 2) We identify particular source terms for the closure problem that are important for representing the structure of the closure. These source terms involve macroscale concentrations and their gradients. We adopt these source terms to use as explicit features in the learning algorithm. We find the trained networks that include the macroscale source terms generate models that are able to predict the correction factor with increased fidelity over those that do not. 3) We find that the trained network exhibits good generalizability, and it is able to predict the effectiveness factor with high fidelity for realistically-structured tissues despite the significantly different scale and geometrical complexity of the two example tissue types. This latter result emphasizes our purposeful connection between conventional averaging methods with the use of machine learning for closure; this contrasts with some machine learning methods for upscaling where the exact form of the macroscale equation remains unknown.

97 MATHEMATICS AND COMPUTING↗

Wide‐Field Bond Quality Evaluation Using Frequency Domain Thermoreflectance with Deep Neural Network Feature Reconstruction

Heterogeneous integration of microelectronic components provides a pathway to improve circuit/component performance; however, this comes with assembly challenges, in particular due to complex interfaces via subsurface bump bonds. The ability of these bonds to transmit electrical signals and conduct heat to the carrier substrate limits component performance. In this work, hyperspectral frequency‐domain thermoreflectance (FDTR) imaging is demonstrated as a robust technique for evaluating the quality of subsurface indium bump bonds in a surrogate microelectronic sample. By performing microscale FDTR imaging with coarse motion image stitching, thermal phase maps that cover a 4 mm by 4 mm field‐of‐view with subsurface feature sensitivity at depths greater than 50 µm are obtained. The resulting FDTR hyperspectral data contains more than three million pixels and reveal the quality of subsurface microbump arrays. Wide‐field analysis of bonded versus gap regions is enabled by deep neural network feature reconstruction, that after training, rapidly provides an interpretable representation of bond quality. Utility of noisy higher frequency FDTR phase maps, i.e., near the computationally predicted sensing depth limit, results in an average prediction error of 11%. Taken together, FDTR with neural network‐based analysis demonstrates subsurface bond monitoring at length scales relevant for heterogeneously integrated microelectronics.

FDTR↗

A graph neural network-state predictive information bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected expert-based features. Here, in this work, we present a Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) framework, which combines graph neural networks and the state predictive information bottleneck to automatically learn low-dimensional representations directly from atomic coordinates. Tested on three benchmark systems, our approach predicts essential structural, thermodynamic and kinetic information for slow processes, demonstrating robustness across diverse systems. The method shows promise for complex systems, enabling effective enhanced sampling without requiring pre-defined reaction coordinates or input features.

Zou, Ziyue↗

Automatic recognition system for document digitization in nuclear power plants

With the increasing number of data-driven models in nuclear applications, large volumes of numerical data are required to accurately model and predict the health status of a plant component. However, many historical operation logs that contain useful information are not fully utilized due to the lack of a systematic approach of digitization. To overcome this issue, this study proposes an automatic pipeline for extracting information from handwritten tabular documents collected from nuclear power plants. In our pipeline, we first denoise scanned documents with morphological operations, and then extract relevant parts from individual pages using both traditional computer vision and neural network methods. Handwriting recognition is applied to obtain text and numbers. As the most challenging step is how to crop only relevant information, the main focus of our paper is to detect tables and cells from scanned handwritten documents. Here we evaluate the efficiency and accuracy of our proposed method on handwritten operational reports obtained from a real-world case study. The results demonstrate the high accuracy and practicality of our proposed method.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Neural-network based collision operators for the Boltzmann equation

Kinetic gas dynamics in rarefied and moderate-density regimes have complex behavior associated with collisional processes. These processes are generally defined by convolution integrals over a high-dimensional space (as in the Boltzmann operator), or require evaluating complex auxiliary variables (as in Rosenbluth potentials in Fokker-Planck operators) that are challenging to implement and computationally expensive to evaluate. In this work, we develop a data-driven neural network model that augments a simple and inexpensive BGK collision operator with a machine-learned correction term, which improves the fidelity of the simple operator with a small overhead to overall runtime. The composite collision operator has a tunable fidelity and, in this work, is trained using and tested against a direct-simulation Monte-Carlo (DSMC) collision operator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using spatio-temporal graph neural networks to estimate fleet-wide photovoltaic performance degradation patterns

Accurate estimation of photovoltaic (PV) system performance is crucial for determining its feasibility as a power generation technology and financial asset. PV-based energy solutions offer a viable alternative to traditional energy resources due to their superior Levelized Cost of Energy (LCOE). A significant challenge in assessing the LCOE of PV systems lies in understanding the Performance Loss Rate (PLR) for large fleets of PV systems. Estimating the PLR of PV systems becomes increasingly important in the rapidly growing PV industry. Precise PLR estimation benefits PV users by providing real-time monitoring of PV module performance, while explainable PLR estimation assists PV manufacturers in studying and enhancing the performance of their products. However, traditional PLR estimation methods based on statistical models have notable drawbacks. Firstly, they require user knowledge and decision-making. Secondly, they fail to leverage spatial coherence for fleet-level analysis. Additionally, these methods inherently assume the linearity of degradation, which is not representative of real world degradation. To overcome these challenges, we propose a novel graph deep learning-based decomposition method called the Spatio-Temporal Graph Neural Network for fleet-level PLR estimation (PV-stGNN-PLR). PV-stGNN-PLR decomposes the power timeseries data into aging and fluctuation components, utilizing the aging component to estimate PLR. PV-stGNN-PLR exploits spatial and temporal coherence to derive PLR estimation for all systems in a fleet and imposes flatness and smoothness regularization in loss function to ensure the successful disentanglement between aging and fluctuation. We have evaluated PV-stGNN-PLR on three simulated PV datasets consisting of 100 inverters from 5 sites. Experimental results show that PV-stGNN-PLR obtains a reduction of 33.9% and 35.1% on average in Mean Absolute Percent Error (MAPE) and Euclidean Distance (ED) in PLR degradation pattern estimation compared to the state-of-the-art PLR estimation methods.

14 SOLAR ENERGY↗

Ambient field seismology in critical zone hydrological sciences

Passive ambient noise monitoring is an emerging tool in environmental seismology, leveraging the ambient seismic field to assess temporal variations in shallow subsurface properties. This review focuses on the potential and challenges of using scattered coda waves from noise correlation functions to monitor critical zone dynamics. The sensitivity of seismic velocities to various environmental factors, including precipitation, snowmelt, atmospheric pressure, and groundwater fluctuations, underscores the method’s versatility. While coda waves excel in detecting subtle changes due to their scattered nature, ballistic waves provide higher spatial resolution, albeit with challenges in source stability. Advances in seismic sensing, including distributed acoustic sensing and low-cost geophone networks, have enabled high-resolution monitoring of hydrological processes, subsurface deformation, and seismic hazards. Integrating seismic data with hydrological models provides insights into water storage, pore pressure changes, and soil moisture dynamics. However, limitations in spatial resolution, calibration with ground truth data, and coupled effects between environmental factors remain key challenges. This review emphasizes the importance of interdisciplinary approaches in refining methodologies, enhancing sensor deployments, and addressing data gaps. Passive seismic monitoring offers opportunities to understand critical zone processes and their broader impacts on seismic hazards and environmental sustainability.

58 GEOSCIENCES↗

Leveraging generative adversarial networks to create realistic scanning transmission electron microscopy images

Abstract The rise of automation and machine learning (ML) in electron microscopy has the potential to revolutionize materials research through autonomous data collection and processing. A significant challenge lies in developing ML models that rapidly generalize to large data sets under varying experimental conditions. We address this by employing a cycle generative adversarial network (CycleGAN) with a reciprocal space discriminator, which augments simulated data with realistic spatial frequency information. This allows the CycleGAN to generate images nearly indistinguishable from real data and provide labels for ML applications. We showcase our approach by training a fully convolutional network (FCN) to identify single atom defects in a 4.5 million atom data set, collected using automated acquisition in an aberration-corrected scanning transmission electron microscope (STEM). Our method produces adaptable FCNs that can adjust to dynamically changing experimental variables with minimal intervention, marking a crucial step towards fully autonomous harnessing of microscopy big data.

77 NANOSCIENCE AND NANOTECHNOLOGY↗