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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗
DOE OSTI2021

Bayesian sparse learning with preconditioned stochastic gradient MCMC and its applications

Deep neural networks have been successfully employed in an extensive variety of research areas, including solving partial differential equations. Despite its significant success, there are some challenges in effectively training DNN, such as avoiding overfitting in over-parameterized DNNs and accelerating the optimization in DNNs with pathological curvature. Here, we propose a Bayesian type sparse deep learning algorithm. The algorithm utilizes a set of spike-and-slab priors for the parameters in the deep neural network. The hierarchical Bayesian mixture will be trained using an adaptive empirical method. That is, one will alternatively sample from the posterior using preconditioned stochastic gradient Langevin Dynamics (PSGLD), and optimize the latent variables via stochastic approximation. The sparsity of the network is achieved while optimizing the hyperparameters with adaptive searching and penalizing. A popular SG-MCMC approach is Stochastic gradient Langevin dynamics (SGLD). However, considering the complex geometry in the model parameter space in nonconvex learning, updating parameters using a universal step size in each component as in SGLD may cause slow mixing. To address this issue, we apply a computationally manageable preconditioner in the updating rule, which provides a step-size parameter to adapt to local geometric properties. Moreover, by smoothly optimizing the hyperparameter in the preconditioning matrix, our proposed algorithm ensures a decreasing bias, which is introduced by ignoring the correction term in the preconditioned SGLD. According to the existing theoretical framework, we show that the proposed algorithm can asymptotically converge to the correct distribution with a controllable bias under mild conditions. Numerical tests are performed on both synthetic regression problems and learning solutions of elliptic PDE, which demonstrate the accuracy and efficiency of the present work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A neuro approach to solve fuzzy Riccati differential equations

There are many applications of optimal control theory especially in the area of control systems in engineering. In this paper, fuzzy quadratic Riccati differential equation is estimated using neural networks (NN). Previous works have shown reliable results using Runge-Kutta 4th order (RK4). The solution can be achieved by solving the 1st Order Non-linear Differential Equation (ODE) that is found commonly in Riccati differential equation. Research has shown improved results relatively to the RK4 method. It can be said that NN approach shows promising results with the advantage of continuous estimation and improved accuracy that can be produced over RK4.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Uncertainty Quantification via Stable Distribution Propagation

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

Artificial Intelligence (cs.AI)↗
DOE OSTI2023

Operation Optimization Using Reinforcement Learning with Integrated Artificial Reasoning Framework

In large and complex systems, operational decision-making requires a systematic analysis with a vast amount of data from both process parameters and component status monitoring. In this paper, we present an integrated artificial reasoning approach for system state transition models that can help operational decision-making with explainable and traceable reasoning. The integrated artificial reasoning framework is a physics-based approach of defining the system structure in a Bayesian network, so we leveraged it in a Markov decision process (MDP) for finding optimal operational solutions. In our proposed framework, the MDP is implemented on a dynamic Bayesian network (DBN), which represents causalities in a system. The multilevel flow modeling was utilized in order to extract these causalities in a more efficient and objective manner. Since multilevel flow modeling is based on the fundamental energy and mass conservation laws, the target system is decomposed into several mass, energy, and information structures, which serve as the basis for a DBN. The MDP consists of the processes of finding a solution for the Bellman equation, which can be derived from the conditional probability equations of the constructed DBN. System operators can capture stochastic system dynamics as multiple subsystem state transitions based on their physical relations and uncertainties coming from the component degradation process or random failures. We analyzed a simplified example system to illustrate finding an optimal operational policy with this approach.

Kim, Junyung↗
DOE OSTI2016

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This method allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Management of Risk and Uncertainty Through Optimized Co-Operation of Transmission Systems and Microgrids With Responsive Loads (Final Report)

The evolution of the power system to the reliable, efficient and sustainable system of the future will involve development of both demand- and supply-side technology and operations. Ambitious national and state-level goals around the decarbonization of electricity relies on the integration of very high levels of renewable resources, most of which are variable and intermittent. The use of demand response is an ideal approach to counterbalance the intermittency of renewable generation and brings the consumer into the spotlight. Though individual consumers are interconnected at the low-voltage distribution system, these resources are typically modeled as variables at the transmission network level. Demand-side participation cannot be leveraged effectively without explicitly including the distribution system dynamics in the optimization-based wholesale market operations. This project grew from a vision for co-optimized interaction of distribution systems, or microgrids, with the high-voltage transmission system. In this framework, microgrids encompass consumers, distributed renewables and storage. The energy management system of the lower voltage system (distribution or microgrid) can also sell (buy) excess (necessary) energy from the transmission system. Until recently, very little research had been conducted on the co-optimization of these two systems due to computational limitations. However, advances in computational capabilities, and the judicious use of decomposition methods and innovative approximation methods for high-dimension dynamic programming made this goal a viable objective for this project, leading to a fundamental shift in the ability to integrate and fully utilize demand-side resources. To this end, the modeling framework developed introduces a novel co-optimization framework, to include the operations of both the transmission and distribution systems (or microgrids) in operational decision making. This framework was used to analyze renewable and distributed generation along with responsive demand and to compare the capability of co-optimized systems to perform with higher levels of variable renewables. An ideal microgrid is defined as an electric entity capable of operating in both interconnected (with the high-voltage grid) and islanded mode. As such, the microgrid should incorporate generating units (traditional units and intermittent) and if needed, exchange power with the high-voltage grid. The interplay between the microgrid and high-voltage grid motivated the development of the co-optimization approach to ensure efficient performance of the interconnected network. Results show that the use of a bi-level optimization approach is an appropriate structure, capable of co-optimizing a transmission system with multiple distribution systems and microgrids. While increasing the number of connected systems provides increasing flexibility for renewables integration this can also the economic benefits to the low-voltage subsystems with each additional system connected. Comparison of a traditional single-level decision structure with the co-optimization approach illustrates a reduction in overall system cost under co-optimization, while specific cost allocations to transmission and distribution systems are changed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Algorithmic optimization of quantum optical storage in solids

Quantum memory devices with high storage efficiency and bandwidth are essential elements for future quantum networks. Solid-state quantum memories can provide broadband storage, but they primarily suffer from low storage efficiency. We use passive optimization and algorithmic optimization techniques to demonstrate nearly a sixfold enhancement in quantum memory efficiency. In this regime, we demonstrate coherent and single-photon-level storage with a high signal-to-noise ratio. The optimization technique presented here can be applied to most solid-state quantum memories to significantly improve the storage efficiency without compromising the memory bandwidth. Published by the American Physical Society 2024

Lei, Yisheng↗
DOE OSTI2021

Iterative Linearization for Phasor-Defined Optimal Power Dispatch

Optimal power flow (OPF) problems, which dispatch power targets to controllable generating units across a network, must generally account for non-convex constraints on power flow. Furthermore, adapting those problems so as to make them solvable with convex optimization techniques is an area of much academic and operational interest. In this paper, we present a method for solving OPF as a quadratic program by iteratively refining and re-initializing a linearized model of power flow based on the outputs of an associated nonlinear solver. The linear model on which we demonstrate this method is an adapted version of an approximation designed for use with unbalanced distribution networks. As an important benefit, the model allows for the explicit inclusion of nodal voltage phasor values in both the OPF problem's objective and its constraints, which opens the door to the idea of phasor-based control (PBC) design. We show in simulations on the IEEE 13-node test feeder that our method quickly converges to a set of phasor targets that are sufficiently precise for use in operations at the distribution level.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Applications of data mining technology to enhance O and M: automatic planning of electrical isolation with deep learning - 255

Data mining technology is now readily available, thanks to high powered, low cost computing resource and useful coding tools. We study several applications of data mining to enhance operation and maintenance (O and M), such as abnormality prediction, efficiency diagnosis, document traceability, image recognition, etc. In field support, we try automatic planning of electrical isolation with deep learning. Currently, a skilled engineer plans electrical isolation procedure with hundreds of the circuit diagrams and the related documents, taking man-hours. If this task becomes automatic, it is very efficient. The automatic planning has two issues. One is much calculation time of electrical circuit simulator, searching billions of electrical conducting paths. The other is interpretation of human fuzzy information, such as ease of work. Deep learning is helpful to resolve them. We performed a model case study of the electrical isolation. We applied a deep neural network (DNN) for dropping in the calculation time. We trained the circuit diagrams and the responses of the circuit simulator to the DNN, constructing an efficient path search algorithm in the DNN. The calculation time of the DNN was shorter by a factor of 32 for the model case, compared with that of the electrical circuit simulator. We applied a deep Q-network (DQN) for the interpretation of fuzzy information. The DQN optimized isolation procedure from the viewpoint of the work load with the equipment layout, related doses, and values of wet bulb globe temperature (WBGT) to prevent heatstroke. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Advanced Data Science Model for Detecting Intelligent Malware

This study focused on developing a robust artificial intelligence (AI) model capable of detecting and characterizing advanced malware in Internet of Things (IoT) devices using network data. By analyzing network traffic with various machine learning (ML) models, our AI model can identify and characterize malicious activities to significantly improve malware detection accuracy and reliability as compared to traditional methods. The developed AI/ML model was trained using network data from IoT devices, leveraging classifiers such as Random Forest, Gradient Boosting, AdaBoost, and others to optimize detection performance. This project demonstrates a scalable framework for real-time malware detection and characterization in IoT networks, capable of identifying infected devices and facilitating the necessary steps to remove or isolate them, thereby preventing further infections. Although digital twin (DT) integration is not yet implemented in the current model, it represents a promising future enhancement. By creating a virtual replica of physical IoT devices, DT technology would allow for real-time monitoring and analysis without directly accessing operational technology, thus reducing the risk of compromising or reducing the performance of actual devices. This integration would further enhance the security of IoT ecosystems, combining AI technology to better flag and detect indications of malware-infected devices within a nuclear system environment.

42 ENGINEERING↗
DOE OSTI2018

Removal of Congo Red from Aqueous Solution by Hydroxyapatite Nanoparticles Loaded on Zein as an Efficient and Green Adsorbent: Response Surface Methodology and Artificial Neural Network-Genetic Algorithm

This study is based on the application of hydroxyapatite nanoparticles loaded on Zein (Zein/nHAp) as an efficient adsorbent for the removal of Congo red from aqueous solutions. The properties of the adsorbent were characterized using various techniques including FT-IR, XRD, FE-SEM, and BET. The influence of five parameters such as pH, temperature, contact time, initial dye concentration, and adsorbent dosage on the removal percentage of the dye was investigated. The optimum conditions of 5.83, 34.32 °C, 5.20 min, 392.10 ppm, and 0.007 g were achieved for pH, temperature, contact time, initial dye concentration, and adsorbent dosage, respectively. The maximum removal percentage of 99.48% was obtained under the optimum condition that exhibited high adsorption potential of the used adsorbent. Central composite design (CCD) under response surface methodology and artificial neural network-genetic algorithm (ANN-GA) were utilized for optimization of parameters. Comparison of the results of the two models in terms of coefficient of determination (R{sup 2}) and mean absolute percentage error confirmed the prediction potential of CCD and ANN-GA. Higher ability and accuracy of ANN-GA in prediction was found based on given results. The experimental equilibrium data were studied by Langmuir, Freundlich, Temkin and Dubinin-Radushkevic isotherm models and explored that the data well presented by Langmuir model with maximum adsorption capacity of 416.66 mg/g. The adsorption kinetic was well-fitted by the pseudo-second-order model. The thermodynamics of the adsorption displayed spontaneous and endothermic nature of the process. Regeneration investigation showed that Zein/nHAp can impressively be reused, indicating that the adsorbent was a promising one for the removal of Congo red from aqueous solution. Graphical Abstract: .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Radiation Damage Mechanisms in Oxide-Based Solid Electrolytes

Ion implantation is a promising approach to mitigate dendrite formation in metal anode solid-state batteries by modifying the chemical and mechanical properties of oxide-based electrolyte surfaces such as Li 7 La 3 Zr 2 O 12 (LLZO). Yet, the detailed atomistic mechanisms and potentially adverse side effects of ion implantation remain poorly understood. In this study, we used molecular dynamics simulations to elucidate the evolution of radiation-induced damage in LLZO. The results reveal that radiation damage is primarily driven by recoils from heavy ions in the lattice, producing antisite defect clusters whose density decreases as recoil energy increases, a counterintuitive finding that highlights complex cascade fragmentation. Radiation-induced disruption to the crystal sublattice connectivity, especially in the La–O network critical for Li-ion transport, leads to degradation in ionic pathways at low energies, while higher energy cascades can form new conduction pathways via enhanced Zr–O network connectivity. These findings provide a mechanistic foundation for optimizing ion implantation strategies that balance disruption of the lattice for surface modification for dendrite resistance with preservation of essential ionic conductivity.

Defects↗
DOE OSTI2024

Comparative genomic analysis of thermophilic fungi reveals convergent evolutionary adaptations and gene losses

Thermophily is a trait scattered across the fungal tree of life, with its highest prevalence within three fungal families (Chaetomiaceae, Thermoascaceae, and Trichocomaceae), as well as some members of the phylum Mucoromycota. We examined 37 thermophilic and thermotolerant species and 42 mesophilic species for this study and identified thermophily as the ancestral state of all three prominent families of thermophilic fungi. Thermophilic fungal genomes were found to encode various thermostable enzymes, including carbohydrate-active enzymes such as endoxylanases, which are useful for many industrial applications. At the same time, the overall gene counts, especially in gene families responsible for microbial defense such as secondary metabolism, are reduced in thermophiles compared to mesophiles. We also found a reduction in the core genome size of thermophiles in both the Chaetomiaceae family and the Eurotiomycetes class. The Gene Ontology terms lost in thermophilic fungi include primary metabolism, transporters, UV response, and O-methyltransferases. Comparative genomics analysis also revealed higher GC content in the third base of codons (GC3) and a lower effective number of codons in fungal thermophiles than in both thermotolerant and mesophilic fungi. Furthermore, using the Support Vector Machine classifier, we identified several Pfam domains capable of discriminating between genomes of thermophiles and mesophiles with 94% accuracy. Using AlphaFold2 to predict protein structures of endoxylanases (GH10), we built a similarity network based on the structures. We found that the number of disulfide bonds appears important for protein structure, and the network clusters based on protein structures correlate with the optimal activity temperature. Thus, comparative genomics offers new insights into the biology, adaptation, and evolutionary history of thermophilic fungi while providing a parts list for bioengineering applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Characterization of large-volume Frisch grid detector fabricated from as-grown CdZnTeSe

CdZnTe (CZT) has been under continuous development as a room-temperature radiation detector for the past 2-3 decades. Due to its intrinsic defects, such as a high concentration sub-grain boundary network, it has been very challenging to consistently produce high-quality CZT detectors with high yield, particularly for detector volumes exceeding a few cm 3 . In this paper, we report characterization of a relatively large-volume Frisch-grid detector (dimensions: 11x10.8x19.4 mm 3 ) fabricated from a new material Cd 0.9 Zn 0.1 Te 0.985 Se 0.015 . Furthermore, the detector was fabricated from an as-grown ingot with a two-inch diameter grown by the Traveling Heater Method (THM). The detector sample was evaluated by infrared (IR) transmission microscopy to study the presence of Te inclusions. X-ray topography using a synchrotron light source was deployed to measure the presence of sub-grain boundaries and their networks. Finally, the detector performance was measured for an optimized Frisch-grid length to extract the best energy resolution at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Runtime Concurrency Control and Operation Scheduling for High Performance Neural Network Training

In this paper, we extend an existing runtime system (the TensorFlow runtime) to enable automatic concurrency control and scheduling of operations. We explore performance modeling to predict the performance of operations with various thread- level parallelism. Our performance model is highly accurate and lightweight. Leveraging the performance model, our runtime system employs a set of scheduling strategies that co-run opera- tions to improve hardware utilization and system throughput. Our runtime system demonstrates a significant performance benefit. Comparing with using the recommended configurations for concurrency control and operation scheduling in TensorFlow, our approach achieves 36% performance (execution time) im- provement on average (up to 49%) for four neural network models, and achieves high performance close to the optimal one manually obtained by the user.

Liu, Jiawen↗
DOE OSTI2018

Regression for Radioactive Source Detection

Detection of radioactive sources is an important capability that led to the deployment of networks for detecting and localizing low-level, hazardous radiation sources. It is generally expected that such networks outperform the individual detectors by intelligently fusing information from several dispersed sensors. In this paper, we develop a network detection method that uses the slope of a linear regression fit as a test statistic for detecting a point radioactive source within a field of detectors. In our regression model, we compute a least-squared linear fit between the average radiation counts at the detectors and the inverse-squared distances of known detector locations to an estimated source location. We show that the slope of this regression fit is an estimate of the source intensity and can be used as a threshold for source detection purposes. We compare performance of our proposed detection method with that of a fusion-based Sequential Probability Ratio Test (SPRT) method. For performance analyses, two datasets from the Domestic Nuclear Detection Ofces Intelligence Radiation Sensors Systems (IRSS) outdoor tests are used. Each of these tests consists of several runs of a single radioactive source moving in and out of a detector network. We present receiver operating characteristic (ROC) curves and optimal threshold values for the performance each detection method, and determine that our detection method using linear regression fit has slightly better overall performance than SPRT method.

Cordone, G.↗