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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗
DOE OSTI2020

Radar Super Resolution using a Deep Convolutional Neural Network

Super-resolution involves synthetically increasing the resolution of gridded data beyond its native resolution. Typically, this is done using interpolation schemes, which estimate sub-grid scale values from neighboring data, and perform the same operation everywhere regardless of the large-scale context, or by requiring a network of radars with overlapping fields of view. Recently, significant progress has been made in single image super resolution using convolutional neural networks. Conceptually, a neural network may be able to learn relations between large scale precipitation features and the associated sub-pixel scale variability and outperform interpolation schemes. Here, we use a deep convolutional neural network to artificially enhance the resolution of NEXRAD PPI scans. The model is trained on 6-months of reflectivity observations from the Langley Hill WA (KLGX) radar, and we find that it substantially outperforms common interpolation schemes for x4 and x8 resolution increases based on several objective error and perceptual quality metrics.

radar, machine learning, super resolution, Remote ↗
DOE OSTI2022

Python Codebase and Jupyter Notebooks - Applications of Machine Learning Techniques to Geothermal Play Fairway Analysis in the Great Basin Region, Nevada

Git archive containing Python modules and resources used to generate machine-learning models used in the "Applications of Machine Learning Techniques to Geothermal Play Fairway Analysis in the Great Basin Region, Nevada" project. This software is licensed as free to use, modify, and distribute with attribution. Full license details are included within the archive. See "documentation.zip" for setup instructions and file trees annotated with module descriptions.

Brown, Stephen↗
DOE OSTI2021

High-dimensional Data-driven Energy optimization for Multi-Modal Transit Agencies (HD-EMMA) (Final Technical Report)

Public bus transit services in the U.S. are responsible for at least 19.7 million metric tons of CO 2 emission annually. Electric vehicles (EVs) can have a much lower environmental impact than comparable internal combustion engine vehicles (ICEVs), especially in urban areas. Unfortunately, EVs are also much more expensive than ICEVs. As a result, many public transit agencies can afford only mixed fleets of transit vehicles, consisting of EVs, hybrids (HEVs), and ICEVs. Transit agencies that operate such mixed fleets of vehicles face a challenging optimization problem: these agencies need to decide which vehicles are assigned to serving which transit trips. Since the advantage of EVs over ICEVs varies depending on the route and time of day (e.g., the benefit of EVs is higher in slower traffic with frequent stops and lower on highways), the assignment can have a significant effect on energy use and, hence, environmental impact. Through this project, we have developed reference data about energy collections and constructed a set of machine learning models that can accurately predict the energy consumption for the whole fleet at the level of each trip. We have used these models to develop a scheduling and assignment strategy that can rotate the different vehicle types across the transit agencies’ routes. The optimization algorithm ensures that the vehicles are matched to trips considering weather patterns, expected congestion, and road gradients to minimize the overall energy usage. We list the key observations from our project for other practitioners below. Details are available in the report, and the list of source code and our publications are included in the appendix. 1. We have demonstrated the feasibility of collecting, merging and analyzing large volumes of high-resolution real-world telemetry data from a mixed vehicle fleet. To mitigate the inherent noise of the recorded GPS points, the team developed an algorithm that filters data and maps the points onto a street. The algorithm considers previous and subsequent location measurements and different characteristics of nearby streets to determine how likely the vehicle travels on them. Then, the team segmented the time series into disjoint contiguous samples based on adjacent road segments and repeated the outlier detection and removal. For each data point, the team added features corresponding to elevation changes within the samples, weather features, such as temperature, and traffic data, such as speed ratio between actual speed and free-flow speed. 2. We have developed two forms of machine learning models that be used to understand and analyze the energy operations of a mixed vehicle transit fleet. The micro prediction model provides estimates of instantaneous energy prediction for all types of buses (diesel, hybrid, and electric). Such a model is important in evaluating the energy impacts of real-time bus operation strategies, but it is challenging due to diversified driving cycles of transit buses. The model can help the drivers understand the impact of their driving behaviors and short-term congestions. The macro prediction models estimate average energy consumption across the whole trip considering the features: distance traveled, various road-type features, elevation change, day of the week, time of day, various weather features (temperature, humidity, etc.), and traffic features (speed ratio and jam factor). 3. We have demonstrated that it is possible to transfer the machine learning models we have developed in this project to other teams and cities by using inductive transfer learning. We also showed that the performance of the macro energy prediction models can be improved using a multi-task learning approach where the learning parameters are shared between the models being developed for different vehicle types. The advantage of this approach is improved learning performance as the models can exploit common spatio-temporal and environmental characteristics. 4. Finally, we have developed trip and vehicle assignment and scheduling algorithms that use the energy prediction models and develop a trip to vehicle type (diesel, electric, hybrid) assignment for the whole operation to reduce overall emissions and cost. We have shown through simulations that the proposed algorithms can save $\$$ 48,910 in energy costs and 175 metric tons of CO 2 emission annually for CARTA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Graph-Learning-Assisted State and Event Tracking for Solar-Penetrated Power Grids with Heterogeneous Data Sources

Unlike transmission systems, distribution systems do not typically contain sufficient metering to enable real-time state estimation. The lack of sufficient real-time measurements prohibits accurate and timely monitoring of the state of distribution systems. As a result, control and optimal operation of distribution systems, especially those containing large numbers of renewable generation units are not possible without proper data and information about the current state of the system. The main motivation of this project is to address this shortcoming by developing an approach which provides “predicted” real-time measurements so that they can be used to execute a distribution system state estimator. Thus, the objective of the project is to make the distribution systems fully observable, such that the hosting capacity for solar generation can be accurately estimated, and unnecessary solar curtailments can be avoided. In order to accomplish this goal, the project investigated the use of a grid-model-informed machine learning (ML) tool which integrates heterogeneous data streams obtained from AMI meters, SCADA as well as PMU measurements and created synchronous measurement snapshots for the state estimator (SE); and developed a hybrid robust SE which provides not only accurate state estimates but also real-time feedback for the ML model refinement.

14 SOLAR ENERGY↗
DOE OSTI2020

A Computational Theory for the Emergence of Grammatical Categories in Cortical Dynamics

A general agreement in psycholinguistics claims that syntax and meaning are unified precisely and very quickly during online sentence processing. Although several theories have advanced arguments regarding the neurocomputational bases of this phenomenon, we argue that these theories could potentially benefit by including neurophysiological data concerning cortical dynamics constraints in brain tissue. In addition, some theories promote the integration of complex optimization methods in neural tissue. In this paper we attempt to fill these gaps introducing a computational model inspired in the dynamics of cortical tissue. In our modeling approach, proximal afferent dendrites produce stochastic cellular activations, while distal dendritic branches–on the other hand–contribute independently to somatic depolarization by means of dendritic spikes, and finally, prediction failures produce massive firing events preventing formation of sparse distributed representations. The model presented in this paper combines semantic and coarse-grained syntactic constraints for each word in a sentence context until grammatically related word function discrimination emerges spontaneously by the sole correlation of lexical information from different sources without applying complex optimization methods. By means of support vector machine techniques, we show that the sparse activation features returned by our approach are well suited—bootstrapping from the features returned by Word Embedding mechanisms—to accomplish grammatical function classification of individual words in a sentence. In this way we develop a biologically guided computational explanation for linguistically relevant unification processes in cortex which connects psycholinguistics to neurobiological accounts of language. We also claim that the computational hypotheses established in this research could foster future work on biologically-inspired learning algorithms for natural language processing applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Comparative Analysis of ANN and LSTM Prediction Accuracy and Cooling Energy Savings through AHU-DAT Control in an Office Building

This paper proposes the optimal algorithm for controlling the HVAC system in the target building. Previous studies have analyzed pre-selected algorithms without considering the unique data characteristics of the target building, such as location, climate conditions, and HVAC system type. To address this, we compare the accuracy of cooling load prediction using ANN and LSTM algorithms, widely used in building energy research, to determine the optimal algorithm for HVAC control in the target building. We develop a simulation model calibrated with actual data to ensure data reliability and compare the energy consumption of the existing HVAC control method and the two algorithms-based methods. Results show that the ANN algorithm, with a CV(RMSE) of 12.7%, has a higher prediction accuracy than the LSTM algorithm, CV(RMSE) of 17.3%, making it a more suitable algorithm for HVAC control. Furthermore, implementing the ANN-based approach results in a 3.2% cooling energy reduction from the optimal control of Air Handling Unit (AHU) Discharge Air Temperature (DAT) compared to the fixed DAT at 12.8 °C in a representative day. This study demonstrates that ML-based HVAC system control can effectively reduce cooling energy consumption in HVAC systems, providing an effective strategy for energy conservation and improved HVAC system efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Evaluation of PERSIANN-CDR Constructed Using GPCP V2.2 and V2.3 and A Comparison with TRMM 3B42 V7 and CPC Unified Gauge-Based Analysis in Global Scale

Providing reliable long-term global precipitation records at high spatial and temporal resolutions is crucial for climatological studies. Satellite-based precipitation estimations are a promising alternative to rain gauges for providing homogeneous precipitation information. Most satellite-based precipitation products suffer from short-term data records, which make them unsuitable for various climatological and hydrological applications. However, Precipitation Estimation from Remotely Sensed Information using Artificial Neural Networks-Climate Data Record (PERSIANN-CDR) provides more than 35 years of precipitation records at 0.25° × 0.25° spatial and daily temporal resolutions. The PERSIANN-CDR algorithm uses monthly Global Precipitation Climatology Project (GPCP) data, which has been recently updated to version 2.3, for reducing the biases in the output of the PERSIANN model. In this study, we constructed PERSIANN-CDR using the newest version of GPCP (V2.3). We compared the PERSIANN-CDR dataset that is constructed using GPCP V2.3 (from here on referred to as PERSIANN-CDR V2.3) with the PERSIANN-CDR constructed using GPCP V2.2 (from here on PERSIANN-CDR V2.2), at monthly and daily scales for the period from 2009 to 2013. First, we discuss the changes between PERSIANN-CDR V2.3 and V2.2 over the land and ocean. Second, we evaluate the improvements in PERSIANN-CDR V2.3 with respect to the Climate Prediction Center (CPC) unified gauge-based analysis, a gauged-based reference, and Tropical Rainfall Measuring Mission (TRMM 3B42 V7), a commonly used satellite reference, at monthly and daily scales. The results show noticeable differences between PERSIANN-CDR V2.3 and V2.2 over oceans between 40° and 60° latitude in both the northern and southern hemispheres. Monthly and daily scale comparisons of the two bias-adjusted versions of PERSIANN-CDR with the above-mentioned references emphasize that PERSIANN-CDR V2.3 has improved mostly over the global land area, especially over the CONUS and Australia. The updated PERSIANN-CDR V2.3 data has replaced V2.2 data for the 2009–2013 period on CHRS data portal and NOAA National Centers for Environmental Information (NCEI) Program.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Deep Learning for Modeling Enhanced Geothermal Systems

Enhanced Geothermal Systems (EGS) offer a vast potential to expand the use of geothermal energy. Heat is extracted from this engineered system by injecting cold water into a subsurface fractures, which are in contact with the hot dry rock, and pulled through the production wells. Creating EGS requires improving the natural permeability of hot crystalline rocks. To develop economically viable EGS reservoirs, significant technical barriers (e.g., better stimulation technologies without adequate water and/or permeability) and non-technical barriers (e.g., land access and permitting) must be overcome. In this short conference paper, we present a workflow to address a part of this challenge – “How to develop economically viable EGS using existing technologies?”. Our workflow called the GeoThermalCloud (GTC) for EGS, leverages recent advances in machine learning, deep learning, and cloud computing. This GTC framework is open-source and available at https://github.com/SmartTensors/GeoThermalCloud.jl. The GTC framework provides trained deep learning (DL) models to estimate the net present value of a given EGS design scenario. The Geothermal Design Tool (https://github.com/GeoDesignTool/GeoDT.git), a fast and simplified multi-physics solver, is used to develop a database for training DL models. The database consists of EGS design parameters (inputs to DL model) and their net present value (output of DL model) in uncertain geologic systems. The EGS design parameters for constructing this training database are based on Utah FORGE but include the options of more wells and deeper depths. The DL models are trained by ingesting the EGS design parameters and estimating the corresponding net present value. Such an emulation allows us to screen various EGS designs quickly and identify good development strategies by coupling them with optimization techniques. Our preliminary results show promise in DL emulation of net present value. However, a lot more work is needed to improve the predictive capability of DL models (i.e., extensive hyperparameter tuning is necessary). This will be the primary focus of our future work.

artificial neural networks, geothermal↗
DOE OSTI2025

Complementing Dynamical Downscaling With Super‐Resolution Convolutional Neural Networks

Despite advancements in Artificial Intelligence (AI) methods for climate downscaling, significant challenges remain for their practicality in climate research. Current AI-methods exhibit notable limitations, such as limited application in downscaling Global Climate Models (GCMs), and accurately representing extremes. To address these challenges, we implement an AI-based methodology using super-resolution convolutional neural networks (SRCNN), trained and evaluated on 40 years of daily precipitation data from a reanalysis and a high-resolution dynamically downscaled counterpart. The dynamical downscaled simulations, constrained using spectral nudging, enable the replication of historical events at a higher resolution. This allows the SRCNN to emulate dynamical downscaling effectively. Modifications, such as incorporating elevation data and data pre-processing enhances overall model performance, while using exponential and quantile loss functions improve the simulation of extremes. Our findings show SRCNN models efficiently and skillfully downscale precipitation from GCMs. Future work will expand this methodology to downscale additional variables for future climate projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Hybrid System for Learning Classical Data in Quantum States

Deep neural network-powered artificial intelligence has rapidly changed our daily life with various applications. However, as one of the essential steps of deep neural networks, training a heavily-weighted network requires a tremendous amount of computing resources. Especially in the post Moore’s Law era, the limit of semiconductor fabrication technology has restricted the development of learning algorithms to cope with the increasing high intensity training data. Meanwhile, quantum computing has exhibited its significant potential in terms of speeding up the traditionally compute-intensive workloads. For example, Google illustrates quantum supremacy by completing a sampling calculation task in 200 seconds, which is otherwise impracticable on the world’s largest supercomputers. To this end, quantum-based learning becomes an area of interest, with the promising of a quantum speedup. In this paper, we propose GenQu, a hybrid and general-purpose quantum framework for learning classical data through quantum states. We evaluate GenQu with real datasets and conduct experiments on both simulations and real quantum computer IBM-Q. Our evaluation demonstrates that, comparing with classical solutions, the proposed models running on GenQu framework achieve similar accuracy with a much smaller number of qubits, while significantly reducing the parameter size by up to 95.86% and converging speedup by 66.67% faster.

Stein, Samuel A.↗
DOE OSTI2021

Neuromorphic Graph Algorithms

Graph algorithms enable myriad large-scale applications including cybersecurity, social network analysis, resource allocation, and routing. The scalability of current graph algorithm implementations on conventional computing architectures are hampered by the demise of Moore’s law. We present a theoretical framework for designing and assessing the performance of graph algorithms executing in networks of spiking artificial neurons. Although spiking neural networks (SNNs) are capable of general-purpose computation, few algorithmic results with rigorous asymptotic performance analysis are known. SNNs are exceptionally well-motivated practically, as neuromorphic computing systems with 100 million spiking neurons are available, and systems with a billion neurons are anticipated in the next few years. Beyond massive parallelism and scalability, neuromorphic computing systems offer energy consumption orders of magnitude lower than conventional high-performance computing systems. We employ our framework to design and analyze new spiking algorithms for shortest path and dynamic programming problems. Our neuromorphic algorithms are message-passing algorithms relying critically on data movement for computation. For fair and rigorous comparison with conventional algorithms and architectures, which is challenging but paramount, we develop new models of data-movement in conventional computing architectures. This allows us to prove polynomial-factor advantages, even when we assume a SNN consisting of a simple grid-like network of neurons. To the best of our knowledge, this is one of the first examples of a rigorous asymptotic computational advantage for neuromorphic computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Deep Learning for Multigroup Cross-Section Representation in Two-Step Core Calculations

Here we investigate using deep learning, a type of machine-learning algorithm employing multiple layers of artificial neurons, for the mathematical representation of multigroup cross sections for use in the Griffin reactor multiphysics code for two-step deterministic neutronics calculations. A three-dimensional fuel element typical of a high-temperature gas reactor as well as a two-dimensional sodium-cooled fast reactor lattice are modeled using the Serpent Monte Carlo code, and multigroup macroscopic cross sections are generated for various state parameters to produce a training data set and a separate validation data set. A fully connected, feedforward neural network is trained using the open-source PyTorch machine-learning framework, and its accuracy is compared against the standard piecewise linear interpolation model. Additionally, we provide in this work a generic technique for propagating the cross-section model errors up to the k eff using sensitivity coefficients with the first-order uncertainty propagation rule. Quantifying the eigenvalue error due to the cross-section regression errors is especially practical for appropriately selecting the mathematical representation of the cross sections. We demonstrate that the artificial neural network model produces lower errors and therefore enables better accuracy relative to the piecewise linear model when the cross sections exhibit nonlinear dependencies; especially when a coarse grid is employed, where the errors can be halved by the artificial neural network. However, for linearly dependent multigroup cross sections as found for the sodium-cooled fast reactor case, a simpler linear regression outperforms deeper networks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

A domain wall-magnetic tunnel junction artificial synapse with notched geometry for accurate and efficient training of deep neural networks

Inspired by the parallelism and efficiency of the brain, several candidates for artificial synapse devices have been developed for neuromorphic computing, yet a nonlinear and asymmetric synaptic response curve precludes their use for backpropagation, the foundation of modern supervised learning. Spintronic devices—which benefit from high endurance, low power consumption, low latency, and CMOS compatibility—are a promising technology for memory, and domain-wall magnetic tunnel junction (DW-MTJ) devices have been shown to implement synaptic functions such as long-term potentiation and spike-timing dependent plasticity. In this work, we propose a notched DW-MTJ synapse as a candidate for supervised learning. Using micromagnetic simulations at room temperature, we show that notched synapses ensure the non-volatility of the synaptic weight and allow for highly linear, symmetric, and reproducible weight updates using either spin transfer torque (STT) or spin–orbit torque (SOT) mechanisms of DW propagation. We use lookup tables constructed from micromagnetics simulations to model the training of neural networks built with DW-MTJ synapses on both the MNIST and Fashion-MNIST image classification tasks. Accounting for thermal noise and realistic process variations, the DW-MTJ devices achieve classification accuracy close to ideal floating-point updates using both STT and SOT devices at room temperature and at 400 K. Our work establishes the basis for a magnetic artificial synapse that can eventually lead to hardware neural networks with fully spintronic matrix operations implementing machine learning.

42 ENGINEERING↗
DOE OSTI2021

Stable Parallel Training of Wasserstein Conditional Generative Adversarial Neural Networks : *Full/Regular Research Paper submission for the symposium CSCI-ISAI: Artificial Intelligence

We use a stable parallel approach to train Wasserstein Conditional Generative Adversarial Neural Networks (W-CGANs). The parallel training reduces the risk of mode collapse and enhances scalability by using multiple generators that are concurrently trained, each one of them focusing on a single data label. The use of the Wasserstein metric reduces the risk of cycling by stabilizing the training of each generator. We apply the approach on the CIFAR10 and the CIFAR100 datasets, two standard benchmark datasets with images of the same resolution, but different number of classes. Performance is assessed using the inception score, the Fréchet inception distance, and image quality. An improvement in inception score and Fréchet inception distance is shown in comparison to previous results obtained by performing the parallel approach on deep convolutional conditional generative adversarial neural networks (DC-CGANs). Weak scaling is attained on both datasets using up to 100 NVIDIA V100 GPUs on the OLCF supercomputer Summit.

Lupo Pasini, Massimiliano↗