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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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DOE OSTI2024

Resilience of the slow component in timescale separated synchronized oscillators

Physiological networks are usually made of a large number of biological oscillators evolving on a multitude of different timescales. Phase oscillators are particularly useful in the modelling of the synchronization dynamics of such systems. If the coupling is strong enough compared to the heterogeneity of the internal parameters, synchronized states might emerge where phase oscillators start to behave coherently. Here, we focus on the case where synchronized oscillators are divided into a fast and a slow component so that the two subsets evolve on separated timescales. We assess the resilience of the slow component by, first, reducing the dynamics of the fast one using Mori-Zwanzig formalism. Second, we evaluate the variance of the phase deviations when the oscillators in the two components are subject to noise with possibly distinct correlation times. From the general expression for the variance, we consider specific network structures and show how the noise transmission between the fast and slow components is affected. Interestingly, we find that oscillators that are among the most robust when there is only a single timescale, might become the most vulnerable when the system undergoes a timescale separation. We also find that layered networks seem to be insensitive to such timescale separations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Resilience of the slow component in timescale-separated synchronized oscillators

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Securing Grid-interactive Efficient Buildings (GEB) through Cyber Defense and Resilient System (CYDRES)

The DOE CYDRES project is driven by the urgent need to address critical research gaps in the domain of cyber-physical security of smart buildings, including Grid-interactive Efficient Buildings (GEBs). CYDRES, a real-time advanced building resilient platform, aims to enhance the cyber-attack-immune capabilities of buildings through multi-layered prevention, detection, and adaptation mechanisms. CYDRES consists of five key modules: a multi-layer network analyzer, an Automatic Fault Detection, Diagnosis, and Prognosis (AFDDP) framework, an intelligent mode selector, a cyber-resilient control framework, and a situation awareness platform. The Network Analyzer employs a data-driven framework that includes a protocol state learning tool and a CRF (Conditional Random Field) command validator. In Hardware-In-the-Loop (HIL) testbeds, it achieved 100% detection accuracy with a false alarm rate of 3%, validating its efficacy in identifying selected cyber-attacks. The AFDDP framework leverages pattern matching, PCA (Principal Component Analysis)-based strategies, and a DBN (Dynamic Bayesian Network)-based fault diagnosis approach to pinpoint the causes of physical system abnormalities using Building Automation System (BAS) data. In HIL experiments, the AFDDP module attained a detection accuracy of over 95% with a false alarm rate below 7%. Additionally, the fault detector utilized machine learning (Random Forest) and deep learning (Multi-Layer Perceptron) methods with acoustic sensor data to achieve a 100% fault detection accuracy in Heating, Ventilation, and Air-Conditioning (HVAC) equipment. The Mode Selector offered real-time impact analysis, allowing immediate actions to protect BASs in the face of emerging threats. The cyber-resilient control framework included an adaptive Model Predictive Control (MPC) and a measurement compensator, reducing temperature violations by up to 94% and improving the total demand flexibility by up to 70% in HIL experiments. Such HIL experiments covered a cyber-attack case and a physical fault case, showcasing CYDRES’ efficiency in maintaining operational continuity during threats. The situation awareness platform in Grafana enhanced real-time threat detection and response visualization, augmenting the operational awareness for building operators. CYDRES demonstrated high technical effectiveness in various test scenarios, particularly in HIL environments. The project's phased development approach ensured efficient use of resources, highlighting its practical feasibility and readiness for commercialization. By enhancing the security and resilience of building operations, CYDRES represents a significant advance in mitigating risks associated with cyber-physical systems, thereby enhancing public confidence in the safety of modern building infrastructure. Future directions for the project include expanding testing protocols, refining AFDDP methodologies, exploring more comprehensive resilient control strategies, and testing in real commercial buildings.

42 ENGINEERING↗

DOE OSTI2023

Ultra-low latency recurrent neural network inference on FPGAs for physics applications with hls4ml

Abstract Recurrent neural networks have been shown to be effective architectures for many tasks in high energy physics, and thus have been widely adopted. Their use in low-latency environments has, however, been limited as a result of the difficulties of implementing recurrent architectures on field-programmable gate arrays (FPGAs). In this paper we present an implementation of two types of recurrent neural network layers—long short-term memory and gated recurrent unit—within the hls4ml framework. We demonstrate that our implementation is capable of producing effective designs for both small and large models, and can be customized to meet specific design requirements for inference latencies and FPGA resources. We show the performance and synthesized designs for multiple neural networks, many of which are trained specifically for jet identification tasks at the CERN Large Hadron Collider.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Short-Term Forecasting of Thermostatic and Residential Loads Using Long Short-Term Memory Recurrent Neural Networks

Internet of Things (IoT) devices in smart grids enable intelligent energy management for grid managers and personalized energy services for consumers. Investigating a smart grid with IoT devices requires a simulation framework with IoT devices modeling. However, there lack comprehensive study on the modeling of IoT devices in smart grids. This paper investigates the IoT device modeling of a thermostatic load and implements the recurrent neural networks model for short-term load forecasting in this IoT-based thermostatic load. The recurrent neural network structure is leveraged to build a load forecasting model on temporal correlation. The temporal recurrent neural network layers including long short-term memory cells are employed to learn the data from both the simulation platform and New South Wales residential datasets. The simulation results are provided for demonstration.

electric load forecasting↗

DOE OSTI2025

A Study on Co-existing Heterogeneous Wireless Networks for Data Transmission within a Nuclear Facility

Deployment of wireless technologies is a salient need for modernization, automation and improved operation of nuclear power plants (NPPs). As a single technology cannot support the ever-changing needs, it is required to have a heterogeneous wireless network architecture to address the different technical and economic challenges. However, the coexistence of these multiband heterogeneous wireless networks brings numerous challenges due to the factors including dissimilarity in their channel access mechanism, distance between nodes, transmit power level and many more. This paper develops real-world experiments and simulations of wireless coexistence for Wi-Fi, Fifth generation cellular (5G) and Zigbee in the unlicensed band to understand the challenges and opportunities. The experiments were conducted over the Platform for Open Wireless Data-driven Experimental Research (POWDER) testbed at the university of Utah. In addition, this paper is the first to propose a novel packet rate control technique at the network layer to create temporary opportunities for 5G or Zigbee signal transmissions focusing its application in a nuclear facility while using the shared band. The performance of the proposed coexistence solution is validated with experimental results and simulation.

5G↗

DOE OSTI2022

Attention-based convolutional capsules for evapotranspiration estimation at scale

Evapotranspiration (ET) measures the amount of water lost from the Earth's surface to the atmosphere and is an integral metric for both agricultural and environmental sciences. Understanding and quantifying ET is critical for achieving effective management of freshwater and irrigation systems. However, current ET estimation models suffer from a trade-off between accuracy and spatial coverage. In this study, we introduce our model Quench, a neural network architecture that achieves highly-accurate ET estimates over large continuous spatial extents. Quench uses our novel Attention-Based Convolutional Capsule for its neural network layers to identify areas of focus and efficiently extract ET information from satellite imagery. Benchmarks that profile our model's performance show substantive improvements in accuracy, with up to 128% increase in accuracy compared to traditional convolutional-based and process-based models. Finally, Quench also demonstrates consistent model performance over high geospatial variability and a diverse array of regions, seasons, climates, and vegetations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Predictive Model for Starlink Maritime Performance Using Multi-Horizon RandomForest

Low Earth orbit (LEO) satellite systems have become a crucial enabler of broadband access for maritime industries, where traditional networks are unavailable. However, the high mobility of LEO constellations and constantly changing weather conditions result in unpredictable link fluctuations, limiting the ability of maritime platforms to plan bandwidth usage proactively. To the best of our knowledge, no prior work has developed a short-term predictive model for maritime LEO connectivity using real experimental field measurements. This paper proposes a data-driven forecasting model that predicts future downlink throughput using multi-horizon RandomForest regression. The model is trained using real experimental coastal measurement data incorporating recent throughput history, network-layer indicators, and environmental variables. The proposed approach reduces mean absolute error by approximately 31% compared to a persistence baseline for 15-minute horizons. It maintains a measurable improvement at 30 minutes, despite increased stochasticity. These findings confirm that proactive bandwidth awareness is feasible on maritime platforms and can effectively support operational decisions such as adaptive streaming, routing, and resource scheduling. The performance gap between forecasting horizons also highlights the need for expanded offshore datasets to improve prediction robustness under harsher maritime environments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Protein model quality assessment using rotation–equivariant transformations on point clouds

Machine learning research concerning protein structure has seen a surge in popularity over the last years with promising advances for basic science and drug discovery. Working with macromolecular structure in a machine learning context requires an adequate numerical representation, and researchers have extensively studied representations such as graphs, discretized 3D grids, and distance maps. As part of CASP14, we explored a new and conceptually simple representation in a blind experiment: atoms as points in 3D, each with associated features. These features—initially just the basic element type of each atom—are updated through a series of neural network layers featuring rotation-equivariant convolutions. Starting from all atoms, we further aggregate information at the level of alpha carbons before making a prediction at the level of the entire protein structure. We find that this approach yields competitive results in protein model quality assessment despite its simplicity and despite the fact that it incorporates minimal prior information and is trained on relatively little data. As a result, its performance and generality are particularly noteworthy in an era where highly complex, customized machine learning methods such as AlphaFold 2 have come to dominate protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Distance preserving machine learning for uncertainty aware accelerator capacitance predictions

Abstract Accurate uncertainty estimations are essential for producing reliable machine learning models, especially in safety-critical applications such as accelerator systems. Gaussian process models are generally regarded as the gold standard for this task; however, they can struggle with large, high-dimensional datasets. Combining deep neural networks with Gaussian process approximation techniques has shown promising results, but dimensionality reduction through standard deep neural network layers is not guaranteed to maintain the distance information necessary for Gaussian process models. We build on previous work by comparing the use of the singular value decomposition against a spectral-normalized dense layer as a feature extractor for a deep neural Gaussian process approximation model and apply it to a capacitance prediction problem for the High Voltage Converter Modulators in the Oak Ridge Spallation Neutron Source. Our model shows improved distance preservation and predicts in-distribution capacitance values with less than 1% error.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

SYMBIOSYS: A Methodology for Performance Analysis of Composable HPC Data Services

Microservices are a powerful new way of building, customizing, and deploying distributed services owing to their flexibility and maintainability. Several large-scale distributed platforms have emerged to serve the growing needs of data-centric workloads and services in commercial computing. Concurrently, high-performance computing (HPC) systems and software are rapidly evolving to meet the demands of diversified applications and heterogeneity. The interplay of hardware factors, software configuration parameters, and the flexibility offered with a microservice architecture makes it nontrivial to estimate the optimal service instantiation for a given application workload. Further, this problem is exacerbated when considering that these services operate in a dynamic and heterogeneous HPC environment. An optimally integrated service can be vastly more performant than a haphazardly integrated one. Existing performance tools for HPC either fail to understand the request-response model of communication inherent to microservices or they operate within a narrow scope, limiting the insight that can be gleaned from employing them in isolation. We propose a methodology for integrated performance analysis of HPC microservices frameworks and applications called SYMBIOSYS. We describe its design and implementation within the context of the Mochi framework. This integration is achieved by combining distributed callpath profiling and tracing with a performance data exchange strategy that collects fine-grained, low-level metrics from the RPC communication library and network layers. The result is a portable, low-overhead performance analysis setup that provides a holistic profile of the dependencies among microservices and how they interact with the Mochi RPC software stack. Using HEPnOS, a production-quality Mochi data service, we demonstrate the low-overhead operation of SYMBIOSYS at scale and use it to identify the root causes of poorly performing service configurations.

microservices↗

DOE OSTI2022

QuCNN : A Quantum Convolutional Neural Network with Entanglement Based Backpropagation

Quantum Machine Learning continues to be a highly active area of interest within Quantum Computing. Many of these approaches have adapted classical approaches to the quantum settings, such as QuantumFlow, etc. We push forward this trend, and demonstrate an adaption of the Classical Convolutional Neural Networks to quantum systems - namely QuCNN. QuCNN is a parameterised multi-quantum-state based neural network layer computing similarities between each quantum filter state and each quantum data state. With QuCNN, back propagation can be achieved through a single-ancilla qubit quantum routine. QuCNN is validated by applying a convolutional layer with a data state and a filter state over a small subset of MNIST images, comparing the backpropagated gradients, and training a filter state against an ideal target state.

high performance computing, quantum computing↗

DOE OSTI2023

pnnl/EXPERT2

This software includes the Jupyter notebooks, model pretraining and evaluation code for the EXPERT 2.0 Human-AI Reasoning Engine V0.1. It supports pre-training a Human-AI model for reasoning over multi-layer network representations. It includes prompt-based evaluation framework in a Jupyter notebook for AI reasoning and Jupyter widgets with AI-based techniques for evidence generation and uncertainty quantification to support human-AI reasoning.

Horawalavithana, Sameera↗

DOE OSTI2021

pnnl/neural_ODE_ICLR2020

We show how to model discrete ordinary differential equations (ODE) with algebraic nonlinearities as deep neural networks with varying degrees of prior knowledge. We derive the stability guarantees of the network layers based on the implicit constraints imposed on the weight's eigenvalues. Moreover, we show how to use barrier methods to generically handle additional inequality constraints. We demonstrate the prediction accuracy of learned neural ODEs evaluated on open-loop simulations compared to ground truth dynamics with bi-linear terms.

Tuor, Aaron↗

DOE OSTI2022

Deep Generative Modeling of Periodic Variable Stars Using Physical Parameters

The ability to generate physically plausible ensembles of variable sources is critical to the optimization of time domain survey cadences and the training of classification models on data sets with few to no labels. Traditional data augmentation techniques expand training sets by reenvisioning observed exemplars, seeking to simulate observations of specific training sources under different (exogenous) conditions. Unlike fully theory-driven models, these approaches do not typically allow principled interpolation nor extrapolation. Moreover, the principal drawback of theory-driven models lies in the prohibitive computational cost of simulating source observables from ab initio parameters. In this work, we propose a computationally tractable machine learning approach to generate realistic light curves of periodic variables capable of integrating physical parameters and variability classes as inputs. Our deep generative model, inspired by the transparent latent space generative adversarial networks, uses a variational autoencoder (VAE) architecture with temporal convolutional network layers, trained using the OGLE-III optical light curves and physical characteristics (e.g., effective temperature and absolute magnitude) from Gaia DR2. A test using the temperature–shape relationship of RR Lyrae demonstrates the efficacy of our generative “physics-enhanced latent space VAE” (PELS-VAE) model. Such deep generative models, serving as nonlinear nonparametric emulators, present a novel tool for astronomers to create synthetic time series over arbitrary cadences.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Hydrogen Bond Network Disruption by Hydration Layers in Water Solutions with Salt and Hydrogen-Bonding Polymers (PEO)

A mean field theory model describing the interaction of ion hydration layers with the network of hydrogen bonds of both water and the nonionic polymer poly(ethylene oxide) (PEO) is presented. The predictions of the model for types and statistics of hydrogen bonds, the number of water molecules bound to PEO, or their dependence on temperature are successfully verified from all-atom simulations at different NaCl and PEO concentrations. Furthermore, our simulations show that the binding of cations to PEO increases monotonically with salt concentration, in agreement with recent experimental results, through a mechanism in which the sum of the number of bound water and cations is independent of salt concentration. Here, the model introduced is general and can describe any salt or hydrogen-bond-forming polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

LCA-PyTorch

LCA-PyTorch is a code repository which contains PyTorch implementations of the Locally Competitive Algorithm (LCA), which is a biologically-plausible sparse coding model. LCA-PyTorch allows for the training, testing, and analysis of single layer LCA networks, multi-layer LCA networks, and hybrid LCA-based deep neural network models on a wide variety of applications and data types. LCA-PyTorch was developed in Python, a high-level programming language that takes advantage of the Python ecosystem of high-quality open-source packages for machine learning. LCA-PyTorch interfaces heavily with the open-source PyTorch Python package.

Teti, Michael↗

DOE OSTI2020

Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

Process optimization of photovoltaic devices is a time-intensive, trial-and-error endeavor, which lacks full transparency of the underlying physics and relies on user-imposed constraints that may or may not lead to a global optimum. Herein, we demonstrate that embedding physics domain knowledge into a Bayesian network enables an optimization approach for gallium arsenide (GaAs) solar cells that identifies the root cause(s) of underperformance with layer-by-layer resolution and reveals alternative optimal process windows beyond traditional black-box optimization. Our Bayesian network approach links a key GaAs process variable (growth temperature) to material descriptors (bulk and interface properties, e.g., bulk lifetime, doping, and surface recombination) and device performance parameters (e.g., cell efficiency). For this purpose, we combine a Bayesian inference framework with a neural network surrogate device-physics model that is 100× faster than numerical solvers. With the trained surrogate model and only a small number of experimental samples, our approach reduces significantly the time-consuming intervention and characterization required by the experimentalist. As a demonstration of our method, in only five metal organic chemical vapor depositions, we identify a superior growth temperature profile for the window, bulk, and back surface field layer of a GaAs solar cell, without any secondary measurements, and demonstrate a 6.5% relative AM1.5G efficiency improvement above traditional grid search methods.

14 SOLAR ENERGY↗