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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 811 records · Page 45

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Molecular dynamics simulation of metallic Al–Ce liquids using a neural network machine learning interatomic potential

Al-rich Al-Ce alloys have the possibility of replacing heavier steel and cast-irons for use in high-temperature applications. Knowledge about the structures and properties of Al-Ce alloys at liquid state is vital for optimizing the manufacture process to produce desired allows. However, reliable molecular dynamics simulation of Al-Ce alloy systems remains a great challenge due to the lack of accurate Al-Ce interatomic potential. In this work, an artificial neural network (ANN) deep machine learning (ML) method is used to develop a reliable interatomic potential for Al-Ce alloy. Ab initio molecular dynamics (AIMD) simulation data on Al-Ce liquid with small unit cell (~200 atoms) and on the known Al-Ce crystalline compounds are collected to train the interatomic potential using ANN-ML. The obtained ANN-ML model reproduces well the energies, forces, and atomic structure of Al 90 Ce 10 liquid and crystalline phases of Al-Ce compounds in comparison with ab initio results. The developed ANN-ML potential is applied in molecular dynamics simulations to study the structures and properties of metallic Al 90 Ce 10 liquid, which would provide useful insight for guiding experimental process to produce desired Al-Ce allows.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Multi-Modal Bayesian Neural Network Surrogates with Conjugate Last-Layer Estimation

As data collection and simulation capabilities advance, multi-modal learning, the task of learning from multiple modalities and sources of data, is becoming an increasingly important area of research. Surrogate models that learn from data of multiple auxiliary modalities to support the modeling of a highly expensive quantity of interest have the potential to aid outer loop applications such as optimization, inverse problems, or sensitivity analyses when multi-modal data are available. We develop two multi-modal Bayesian neural network surrogate models and leverage conditionally conjugate distributions in the last layer to estimate model parameters using stochastic variational inference (SVI). We provide a method to perform this conjugate SVI estimation in the presence of partially missing observations. Here, we demonstrate improved prediction accuracy and uncertainty quantification compared to unimodal surrogate models for both scalar and time series data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Learning continuous scattering length density profiles from neutron reflectivities using convolutional neural networks

Interpreting neutron reflectivity (NR) data using ad hoc multi-layer models and physics-based models provides information about spatially resolved neutron scattering length density (NSLD) profiles. Recent improvements in data acquisition systems have allowed acquiring thousands of NR curves in a couple of hours, which has led to a need for automated data analysis tools to interpret NR measurements in real-time. Here, we present a machine learning analysis workflow that uses a series of models, based on a convolutional neural network (CNN), to learn the relation between the NSLDs and the NRs, and subsequently produce continuous NSLD profiles directly from NRs. The usefulness of our CNN-based models is demonstrated by constructing NSLDs from NRs of several films containing homopolymer polyzwitterions and diblock copolymers mixed with different types of salts. Comparisons of the NSLDs with those constructed using ad hoc multi-layer models reveal a very good agreement, suggesting the potential of CNN-based models for real-time automated data analysis of NRs.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Source localization for neutron imaging systems using convolutional neural networks

The nuclear imaging system at the National Ignition Facility (NIF) is a crucial diagnostic for determining the geometry of inertial confinement fusion implosions. The geometry is reconstructed from a neutron aperture image via a set of reconstruction algorithms using an iterative Bayesian inference approach. An important step in these reconstruction algorithms is finding the fusion source location within the camera field-of-view. Currently, source localization is achieved via an iterative optimization algorithm. In this paper, we introduce a machine learning approach for source localization. Specifically, we train a convolutional neural network to predict source locations given a neutron aperture image. We show that this approach decreases computation time by several orders of magnitude compared to the current optimization-based source localization while achieving similar accuracy on both synthetic data and a collection of recent NIF deuterium–tritium shots.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Source localization for neutron imaging systems using convolutional neural networks

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Efficient data acquisition and training of collisional-radiative model artificial neural network surrogates through adaptive parameter space sampling

Abstract Effective plasma transport modeling of magnetically confined fusion devices relies on having an accurate understanding of the ion composition and radiative power losses of the plasma. Generally, these quantities can be obtained from solutions of a collisional-radiative (CR) model at each time step within a plasma transport simulation. However, even compact, approximate CR models can be computationally onerous to evaluate, and in-situ evaluation of these models within a larger plasma transport code can lead to a rigid bottleneck. As a way to bypass this bottleneck, we propose deploying artificial neural network (ANN) surrogates to allow rapid evaluation of the necessary plasma quantities. However, one issue with training an accurate ANN surrogate is the reliance on a sufficiently large and representative training and validation data set, which can be time-consuming to generate. In this work we explore a data-driven active learning and training routine to allow autonomous adaptive sampling of the problem parameter space to ensure a sufficiently large and meaningful set of training data is assembled for the network training. As a result, we can demonstrate approximately order-of-magnitude savings in required training data samples to produce an accurate surrogate.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Effects-Based Monitoring of Geomagnetically-Induced Current Using a Convolutional Neural Network

Geomagnetically-induced current (GIC) due to space weather can flow in the power grid causing undesirable effects such as transformer overheating, misoperation of protection devices, and potential blackouts. It is therefore important to monitor GIC in the power grid to improve online situational awareness and decision-making of system operators during a geomagnetic disturbance. To avoid the costly installation of GIC monitors at transformers’ neutrals, it is desirable to find correlations between GIC and already-monitored parameters. Hence, this work proposed the use of a convolutional neural network (CNN) to compute GIC amplitudes from learned patterns in the time-series data of transformer even harmonic currents. Using an electromagnetic transient program, GIC injection simulations were performed for a modeled Dominion Energy Virginia (DEV) substation with two 504 MVA, 500/230 kV transformers. Data collected from these offline simulations were used to train the CNN to provide online GIC monitoring. Testing the CNN performance involved using real GIC measurements from published literature and from a physical GIC monitor in the DEV area. Finally, the results showed that the proposed method was able to provide GIC readings with a root mean squared error of 1.56 A/phase (equivalent to an average accuracy of 94%) for these real GIC waveforms.

42 ENGINEERING↗

DOE OSTI2024

a priori uncertainty quantification of reacting turbulence closure models using Bayesian neural networks

While many physics-based closure model forms have been posited for the sub-filter scale (SFS) in large eddy simulation (LES), vast amounts of data available from direct numerical simulations (DNS) create opportunities to leverage data-driven modeling techniques. Albeit flexible, data-driven models still depend on the dataset and the functional form of the model chosen. Increased adoption of such models requires reliable uncertainty estimates both in the data-informed and out-of-distribution regimes. Here, in this work, we employ Bayesian neural networks (BNNs) to capture both epistemic and aleatoric uncertainties in a reacting flow model. In particular, we model the filtered progress variable scalar dissipation rate which plays a key role in the dynamics of turbulent premixed flames. We demonstrate that BNN models can provide unique insights about the structure of uncertainty of the data-driven closure models. We also propose a method for the incorporation of out-of-distribution information in a BNN, which can be used for out-of-distribution query detection. The efficacy of the model is demonstrated by a priori evaluation on a dataset consisting of a variety of flame conditions and fuels.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Analysis of Real-World Preignition Data Using Neural Networks

Increasing adoption of downsized, boosted, spark-ignition engines has improved vehicle fuel economy, and continued improvement is desirable to reduce carbon emissions in the near-term. However, this strategy is limited by damaging preignition events which can cause hardware failure. Research to date has shed light on various contributing factors related to fuel and lubricant properties as well as calibration strategies, but the causal factors behind an individual preignition cycle remain elusive. If actionable precursors could be identified, mitigation through active control strategies would be possible. This paper uses artificial neural networks to search for identifiable precursors in the cylinder pressure data from a large real-world data set containing many preignition cycles. It is found that while follow-up preignition cycles in clusters can be readily predicted, the initial preignition cycle is not predictable based on features of the cylinder pressure. Further, this indicates that the alternating pattern of preignition cycles within clusters is influenced by the thermodynamic state as reflected in the pressure, but that the trigger for the initial preignition cycle is not thermodynamic in nature, but more likely tied to a critical threshold in the chemistry of the fuel/lubricant mixture in the upper crevice or other factors related to the presence of an ignition source.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Evaluating Image Classification Deep Convolutional Neural Network Architectures for Remaining Useful Life Estimation of Turbofan Engines

Accurate estimation of the remaining useful life (RUL) is a key component of condition-based maintenance (CBM) and prognosis and health management (PHM). Data-based models for the estimation of RUL are of particular interest because expert knowledge of systems is not always available, and physical modeling is often not feasible. Additionally, using data-based models, which make decisions based on raw sensor data, allow features to be learned instead of manually determined. In this work, deep convolutional neural network (CNN) architectures are investigated for their ability to estimate the RUL of turbofan engines. To improve the accuracy of the models, CNN architectures, which have proven successful in image classification, are implemented and tested. Specifically, the blocks used in the Visual Geometry Group (VGG) architecture, inception modules used in the GoogLeNet architecture, and residual blocks used in the ResNet architecture are incorporated. To account for varying flight lengths, the input to the models is a window of time series data collected from the engine under test. Window locations at the climb, cruise, and descent stages are considered. To further improve the RUL estimations, multiple overlapping windows at each location are used. This increases the amount of training data available and is found to increase the accuracy of the resulting RUL estimations by averaging the estimates from all overlapping segments. The model is trained and tested using the new Commercial Modular Aero-Propulsion System Simulation (N-CMAPSS) data set, and high prognosis accuracy was achieved. Furthermore, this work expands on the model developed and used in the 2021 PHM Society Data Challenge, which received second place.

convolutional neural networks↗

DOE OSTI2021

Development of a Filtered CFD-DEM Drag Model with Multiscale Markers Using an Artificial Neural Network and Nonlinear Regression

Here, the accuracy of coarse-grained Euler-Lagrangian simulations of fluidized beds heavily depends on the mesoscale drag models to account for the influences of the unresolved sub-grid structures. Traditional filtered drag models are regressed with mesoscale markers such as voidage and slip velocities. In this research, a filtered drag was regressed with both mesoscale and macro-scale markers using fine grid Computational Fluid Dynamics - Discrete Element Method (CFD-DEM) simulations. The traditional non-linear regression method was compared with machine learning regression using an Artificial Neural Network (ANN) implemented in PyTorch and coupled with MFiX. The new drag showed higher accuracy than the Wen-Yu drag and another filtered drag derived from the two-fluid model. The nonlinear regression shows slightly better results than ANN regression in cases with similar R 2 values. The utilization of the gas inlet velocity as an additional macro-scale marker reduced the errors by up to 55.3% in the tested cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Wind turbine blade design with airfoil shape control using invertible neural networks

Wind turbine blade design is a highly multidisciplinary process that involves aerodynamics, structures, controls, manufacturing, costs, and other considerations. More efficient blade designs can be found by controlling the airfoil cross-sectional shapes simultaneously with the bulk blade twist and chord distributions. Prior work has focused on incorporating panel-based aerodynamic solvers with a blade design framework to allow for airfoil shape control within the design loop in a tractable manner. Including higher fidelity aerodynamic solvers, such as computational fluid dynamics, makes the design problem computationally intractable. In this work, we couple an invertible neural network trained on high-fidelity airfoil aerodynamic data to a turbine design framework to enable the design of airfoil cross sections within a larger blade design problem. We detail the methodology of this coupled framework and showcase its efficacy by aerostructurally redesigning the IEA 15-MW reference wind turbine blade. The coupled approach reduces the cost of energy by 0.9% compared to a more conventional design approach. This work enables the inclusion of high-fidelity aerodynamic data earlier in the design process, reducing cycle time and increasing certainty in the performance of the optimal design.

17 WIND ENERGY↗

DOE OSTI2020

Physics-Informed Deep Neural Networks for Learning Parameters and Constitutive Relationships in Subsurface Flow Problems

In this paper, we present a physics informed deep neural network (DNN) method for estimating parameters and unknown physics (constitutive relationships) in partial differential equation (PDE) models. We use PDEs in addition to measurements to train DNNs to approximate unknown parameters and constitutive relationships as well as states. The proposed approach increases the accuracy of DNN approximations of partially known functions when a limited number of measurements is available and allows for training DNNs when no direct measurements of the functions of interest are available. We employ physics informed DNNs to estimate the unknown space-dependent diffusion coefficient in a linear diffusion equation and an unknown constitutive relationship in a non-linear diffusion equation. For the parameter estimation problem, we assume that partial measurements of the coefficient and states are available and demonstrate that under these conditions, the proposed method is more accurate than state-of-the-art methods. For the non-linear diffusion PDE model with a fully unknown constitutive relationship (i.e., no measurements of constitutive relationship are available), the physics informed DNN method can accurately estimate the non-linear constitutive relationship based on state measurements only. Finally, we demonstrate that the proposed method remains accurate in the presence of measurement noise.

42 ENGINEERING↗

DOE OSTI2023

Time-warping invariant quantum recurrent neural networks via quantum-classical adaptive gating

Adaptive gating plays a key role in temporal data processing via classical recurrent neural networks (RNNs), as it facilitates retention of past information necessary to predict the future, providing a mechanism that preserves invariance to time warping transformations. This paper builds on quantum RNNs (QRNNs), a dynamic model with quantum memory, to introduce a novel class of temporal data processing quantum models that preserve invariance to time-warping transformations of the (classical) input-output sequences. The model, referred to as time warping-invariant QRNN (TWI-QRNN), augments a QRNN with a quantum–classical adaptive gating mechanism that chooses whether to apply a parameterized unitary transformation at each time step as a function of the past samples of the input sequence via a classical recurrent model. The TWI-QRNN model class is derived from first principles, and its capacity to successfully implement time-warping transformations is experimentally demonstrated on examples with classical or quantum dynamics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Probabilistic neural networks for improved analyses with phenomenological R -matrix

Here we present a method for measurement analyses based on probabilistic deep neural networks that provide several advantages over conventional analyses with phenomenological models. These include predicting physical quantities directly from data, the rapid generation of statistically robust uncertainties, and the ability to bypass some parameters that may induce ambiguities and complications in data analysis. As deep learning methods make predictions through “black boxes,” the uncertainty quantification is typically challenging. We use a probabilistic framework that provides thorough uncertainty quantification and is straightforward to follow in practice. With the network architecture based on the Transformer, we demonstrate the current method for predicting nuclear resonance parameters from scattering data using the phenomenological R-matrix model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Out of Distribution Detection with Neural Network Anchoring

This is code to reproduce and build on OOD detection from the paper "Out of Distribution Detection with Neural Network Anchoring". Our goal here is to exploit heteroscedastic temperature scaling as a calibration strategy for out of distribution (OOD) detection. Heteroscedasticity here refers to the fact that the optimal temperature parameter for each sample can be different, as opposed to conventional approaches that use the same value for the entire distribution. To enable this, we propose a new training strategy called anchoring that can estimate appropriate temperature values for each sample, leading to state-of-the-art OOD detection performance across several benchmarks. Using NTK theory, we show that this temperature function estimate is closely linked to the epistemic uncertainty of the classifier, which explains its behavior. In contrast to some of the best-performing OOD detection approaches, our method does not require exposure to additional outlier datasets, custom calibration objectives, or model ensembling. Through empirical studies with different OOD detection settings - far OOD, near OOD, and semantically coherent OOD - we establish a highly effective OOD detection approach.

Thiagarajan, Jayaraman↗

DOE OSTI2020

The use of seismic spatial gradients in a single layer neural network for seismic source discrimination: proof of concept

This report describes a proof-of-concept method of seismic source discrimination using seismic gradiometry and a common machine learning technique. The tests described here are purely numerical, using synthetic seismic data and well understood mathematical techniques. The primary innovation described here is the application of a richer seismic data set derived from seismic gradiometry. Seismic gradiometry is a method to estimate the time variable spatial gradient of the wavefield to compute various wavefield attributes such as slowness, dynamic strain, and rotational motions. With the addition of these wavefield attributes, we are afforded up to twenty "compo- nents" of time series data measured at a single point on, or in, the Earth. This is in direct contrast to conventional three-component seismic data collected at several locations using a seismic network. Using the gradiometrically-derived wavefield components directly in a single-layer neural network, I show that it is possible to discriminate between three common seismic source types (earthquakes, explosions, and opening fractures) for various noise conditions and gradiometry configurations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2021

Short-term apartment-level load forecasting using a modified neural network with selected auto-regressive features

Residential electricity load profiles and their diversity have become increasingly important to realize the benefits of Smart or Transactive Energy Networks (TENs). An important element of TENs will be practical, accurate, and implementable residential load forecasting techniques. While there have been many approaches to short-term load forecasting, few have included forecasting for individual households, partly because the high volatility and idiosyncrasies present in individual household load data can pose significant challenges. In this study, we develop a Convolutional Long Short-Term Memory-based neural network with Selected Autoregressive Features (termed a CLSAF model) to improve short-term household electricity load forecasting accuracy by employing three strategies: autoregressive features selection, exogenous features selection, and a “default” state to avoid overfitting at times of high load volatility. We include aggregations of apartments to floor and building level, because utilities may favor transactive approaches that rely on aggregator models, e.g., a cluster of consumers as opposed to an individual. We demonstrate that the CLSAF model, by virtue of its enhanced feature representation and modest computational resources, can accomplish load forecasting in a multi-family residential building across three spatial granularities (individual apartment/household, floor, and building levels), with an accuracy improvement of up to 25% compared to a persistence model. We propose a data screening technique to characterize time-series electricity-load data. This technique is suitable for integration into a TEN ecosystem and allows one to estimate confidence levels of the load forecasts to optimize computational resources and the risks associated with uncertain forecasts.

24 POWER TRANSMISSION AND DISTRIBUTION↗