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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Uncertainty Quantification of Capacitor Switching Transient Location using Machine Learning

Identification of capacitor switching transient location provides valuable insight into the state of the associated equipment. Machine learning (ML) models, and convolutional neural networks (CNNs) in particular, have demonstrated remarkable performance in signal location. However, ML models are data driven whose predictions are affected by noise in data and may also suffer from large extrapolation errors when applied to new conditions. Uncertainty quantification (UQ) is necessary to ensure model trustworthiness and avoid overconfident predictions in extrapolation. Here, in this work, we propose a novel UQ method, called PI3NN, to quantify prediction uncertainty of ML models and integrate the method with CNNs for transient source location. PI3NN calculates Prediction Intervals by training 3 Neural Networks and uses root-finding methods to determine the interval precisely. Additionally, PI3NN can identify out-of-distribution (OOD) data in a nonstationary condition to avoid overconfident prediction. Results indicate that with PI3NN, transient signals are not only correctly identified, but when said signals are subject to corruptions characteristic of an actual power monitoring system (e.g. non-ideal sensors), the model recognizes when it is uncertain about its predictions, effectively letting the user know when to accept or discard the results.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Nonlocal Kernel Network (NKN): a Stable and Resolution-Independent Deep Neural Network.

Neural operators have recently become popular tools for designing solution maps between function spaces in the form of neural networks. Differently from classical scientific machine learning approaches that learn parameters of a known partial differential equation (PDE) for a single instance of the input parameters at a fixed resolution, neural operators approximate the solution map of a family of PDEs [6, 7]. Despite their success, the uses of neural operators are so far restricted to relatively shallow neural networks and confined to learning hidden governing laws. In this work, we propose a novel nonlocal neural operator, which we refer to as nonlocal kernel network (NKN), that is resolution independent, characterized by deep neural networks, and capable of handling a variety of tasks such as learning governing equations and classifying images. Our NKN stems from the interpretation of the neural network as a discrete nonlocal diffusion reaction equation that, in the limit of infinite layers, is equivalent to a parabolic nonlocal equation, whose stability is analyzed via nonlocal vector calculus. The resemblance with integral forms of neural operators allows NKNs to capture long-range dependencies in the feature space, while the continuous treatment of node-to-node interactions makes NKNs resolution independent. The resemblance with neural ODEs, reinterpreted in a nonlocal sense, and the stable network dynamics between layers allow for generalization of NKN’s optimal parameters from shallow to deep networks. This fact enables the use of shallow-to-deep initialization techniques [8]. Our tests show that NKNs outperform baseline methods in both learning governing equations and image classification tasks and generalize well to different resolutions and depths.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Machine Learning-Based Model Predictive Control of Two-Time-Scale Systems

In this study, we present a general form of nonlinear two-time-scale systems, where singular perturbation analysis is used to separate the dynamics of the slow and fast subsystems. Machine learning techniques are utilized to approximate the dynamics of both subsystems. Specifically, a recurrent neural network (RNN) and a feedforward neural network (FNN) are used to predict the slow and fast state vectors, respectively. Moreover, we investigate the generalization error bounds for these machine learning models approximating the dynamics of two-time-scale systems. Next, under the assumption that the fast states are asymptotically stable, our focus shifts toward designing a Lyapunov-based model predictive control (LMPC) scheme that exclusively employs the RNN to predict the dynamics of the slow states. Additionally, we derive sufficient conditions to guarantee the closed-loop stability of the system under the sample-and-hold implementation of the controller. A nonlinear chemical process example is used to demonstrate the theory. In particular, two RNN models are constructed: one to model the full two-time-scale system and the other to predict solely the slow state vector. Both models are integrated within the LMPC scheme, and we compare their closed-loop performance while assessing the computational time required to execute the LMPC optimization problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Separable physics-informed DeepONet: Breaking the curse of dimensionality in physics-informed machine learning

The deep operator network (DeepONet) has shown remarkable potential in solving partial differential equations (PDEs) by mapping between infinite-dimensional function spaces using labeled datasets. However, in scenarios lacking labeled data, the physics-informed DeepONet (PI-DeepONet) approach, which utilizes the residual loss of the governing PDE to optimize the network parameters, faces significant computational challenges, particularly due to the curse of dimensionality. This limitation has hindered its application to high-dimensional problems, making even standard 3D spatial with 1D temporal problems computationally prohibitive. Additionally, the computational requirement increases exponentially with the discretization density of the domain. Here, to address these challenges and enhance scalability for high-dimensional PDEs, we introduce the Separable physics-informed DeepONet (Sep-PI-DeepONet). This framework employs a factorization technique, utilizing sub-networks for individual one-dimensional coordinates, thereby reducing the number of forward passes and the size of the Jacobian matrix required for gradient computations. By incorporating forward-mode automatic differentiation (AD), we further optimize computational efficiency, achieving linear scaling of computational cost with discretization density and dimensionality, making our approach highly suitable for high-dimensional PDEs. We demonstrate the effectiveness of Sep-PI-DeepONet through three benchmark PDE models: the viscous Burgers’ equation, Biot’s consolidation theory, and a parameterized heat equation. Our framework maintains accuracy comparable to the conventional PI-DeepONet while reducing training time by two orders of magnitude. Notably, for the heat equation solved as a 4D problem, the conventional PI-DeepONet was computationally infeasible (estimated 289.35 h), while the Sep-PI-DeepONet completed training in just 2.5 h. These results underscore the potential of Sep-PI-DeepONet in efficiently solving complex, high-dimensional PDEs, marking a significant advancement in physics-informed machine learning.

Neural operator↗
DOE OSTI2025

Quantifying Groundwater Response and Uncertainty in Beaver‐Influenced Mountainous Floodplains Using Machine Learning‐Based Model Calibration

Abstract Beavers ( Castor canadensis ) alter river corridor hydrology by creating ponds and inundating floodplains, and thereby improving surface water storage. However, the impact of inundation on groundwater, particularly in mountainous alluvial floodplains with permeable gravel/cobble layers overlain by a soil layer, remains uncertain. Numerical modeling across various floodplain structures considers topographic and sediment complexity and multidirectional flow, linking inundation to groundwater response. This study develops a model‐data integration workflow to address uncertainty in groundwater response to beaver‐induced inundations in a mountainous alluvial floodplain in the Upper Colorado River Basin. Uncertain factors include seasonal hydrologic dynamics, hydraulic conductivities, floodplain structures, and meteorological forcings. We employed an ensemble of groundwater models, based on geophysical and hydrologic data, with machine learning‐based calibration using a neural density estimator. This allowed us to quantify the vertical flux from the soil layer to the permeable gravel bed, the down‐valley underflow within the gravel bed, and their ratios. Results show a significant increase in the vertical flux relative to down‐valley underflow, from 2 during dry pond periods to 20 during wet periods, serving as an analogy for conditions without and with beaver ponds. The study highlights the influence of floodplain structure on groundwater storage, water balance, and water quality impacted by beaver ponds. A thick gravel bed layer, with a large down‐valley underflow, minimizes the effect of beaver‐induced inundation on water quality. We emphasize the need for field‐scale measurements of floodplain structure and improved characterization of evapotranspiration changes to reduce uncertainty in groundwater response. Plain Language Summary Beavers change the flow of water in river corridors by creating ponds, expanding wetlands, and flooding floodplains. This increases surface water area, promotes plant growth, and enhances biodiversity. However, the impact of this flooding on groundwater flow is not well understood, especially in mountainous areas with gravel layers where water moves easily beneath soil. In this study, we used numerical modeling to investigate how beaver ponds influence groundwater in a mountainous floodplain of the Upper Colorado River Basin. We adapted a machine learning method to validate our numerical models using multiple field data sets. Our findings show that beaver ponds significantly increase vertical water flow from the soil to the gravel during wet periods, compared to when the ponds are fully drained. The study also highlights the importance of floodplain structure in controlling both water flow in gravel layers along the river direction and vertical flow from the soil to the gravel with the presence of beavers. To reduce uncertainty in groundwater response, we emphasize the need for more field‐scale measurements of floodplain structure, hydraulic properties, and evapotranspiration changes. Key Points Floodplain structures and hydraulic conductivities are important for groundwater response with beaver ponds in mountainous floodplains Large down‐valley underflow in permeability‐stratified floodplains reduces beaver‐induced impacts on groundwater storage and water quality Machine learning‐based model calibration methods are effective for estimating posterior distributions of groundwater model parameters

Wang, Lijing↗
DOE OSTI2023

DOE STTR Phase I Final Report Report: Machine-learning Based Prediction of Thermal Limits for Conjugated Organic Materials

The SCANN-DT Phase I STTR project led by NLM Photonics and partnering with the National Renewable Energy Laboratory (NREL) sought to apply machine learning techniques based on graph neural networks (GNNs) towards the prediction of decomposition temperatures (Td) of organic semiconductors, based on prior work on bond dissociation energy (BDE) prediction as implemented in NREL’s ALFABET prediction tool. Using a curated set of experimental decomposition energies, the project examined GNN-based, classical quantitative structure-property relationship (QSPR) based on DFT calculations, and combinations of both methods to predict Td. While the best MAEs in Td achieved were near 40°C, below project targets, the project led to improvements in the ALFABET model, improvements in cloud-based implementations of NWChem software, and a substantial dataset of calculations on medium-sized conjugated organic molecules.

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

An image-driven machine learning approach to kinetic modeling of a discontinuous precipitation reaction

Micrograph quantification is an essential component of several materials science studies. Machine learning methods, in particular convolutional neural networks, have previously demonstrated performance in image recognition tasks across several disciplines (e.g. materials science, medical imaging, facial recognition). Here, we apply these well-established methods to develop an approach to microstructure quantification for kinetic modeling of a discontinuous precipitation reaction in a case study on the uranium-molybdenum system. Prediction of material processing history based on image data (classification), calculation of area fraction of phases present in the micrographs (segmentation), and kinetic modeling from segmentation results were performed. Results indicate that convolutional neural networks represent microstructure image data well, and segmentation using the k-means clustering algorithm yields results that agree well with manually annotated images. Classification accuracies of original and segmented images are both 94% for a 5-class classification problem. Kinetic modeling results agree well with previously reported data using manual thresholding. The image quantification and kinetic modeling approach developed and presented here aims to reduce researcher bias introduced into the characterization process, and allows for leveraging information in limited image data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Confronting Domain Shift in Trained Neural Networks

SAND2021-15138 O This code accompanies a paper published in the Proceedings of Machine Learning Research (PMLR), “Confronting Domain Shift in Trained Neural Networks.” Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Martinez, Carianne↗
DOE OSTI2022

Advancing Vision-based Feedback and Convolutional Neural Networks for Visual Outlier Detection

Machine learning has matured into a technology that has immediate applicability to the surveillance needs of nuclear material storage containers. These containers at LANL are the barrier preventing release of radioactive material to the workers, public, and environment during the storage period of the material. Annual surveillance activities can only provide coverage on a handful of containers. There is a significant need for surveillance tools to identify potential issues and precursors to containment failure that can be used during opportunistic inspections and, more generally, outside of annual surveillance activities. In this report we provide details on the advancement of our proposed embodiment that combines an automation system for taking pictures and a high-accuracy machine learning-driven object detection software. We further showcase the improvements on the software side with progress on extracting unique identification features and advances in detecting damage. The current state of the system captures subject matter expert training and a space-conscious design whose implementation is envisioned in the near future.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
NASA NTRSDate not supplied

Expanding NeMO-Net Machine Learning Capabilities for Citizen Science

NASA NeMO-Net, the neural multi-modal observation and training network for global coral reef assessment, is an open-source deep convolutional neural network and interactive active learning training software aiming to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology as well as mapping of spatial distribution. We present an interactive citizen science video game, released this April, for desktop and iOS devices where users interactively label morphology classifications over mm-scale 3D coral reef imagery captured using diver photomosaic imagery, the UAV enabled NASA FluidCam instrument, and satellite datasets. To date, the application has had over 40,000 downloads and over60,000 unique coral reef classifications, each filtered through a user-based rating and expert evaluation system. We also present results from NeMO-Net’s convolutional neural network (CNN) models used to semantically segment 2D satellite imagery as well as projections of 3D coral reconstructions using user input data as training datasets. Fusing datasets using machine learning from multiple remote sensing platforms presents novel methodologies for assessing the health of coral ecosystems, which are critically endangered by a changing climate. In partnering with Mission Blue, the National Oceanic and Atmospheric Administration (NOAA), and the Living Oceans Foundation (LOF), NeMO-Net leverages an international consortium of subject matter experts to provide both proper training for citizen scientists and the generation of a labeled datasets to ingest into machine learning algorithms for global coral reef identification.

NeMO-Net↗
NASA NTRSDate not supplied

Expanding NeMO-Net Machine Learning Capabilities for Citizen Science

NASA NeMO-Net, the neural multi-modal observation and training network for global coral reef assessment, is an open-source deep convolutional neural network and interactive active learning training software aiming to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology as well as mapping of spatial distribution. We present an interactive citizen science video game, released this April, for desktop and iOS devices where users interactively label morphology classifications over mm-scale 3D coral reef imagery captured using diver photomosaic imagery, the UAV enabled NASA FluidCam instrument, and satellite datasets. To date, the application has had over 40,000 downloads and over 60,000 unique coral reef classifications, each filtered through a user-based rating and expert evaluation system. We also present results from NeMO-Net’s convolutional neural network (CNN) models used to semantically segment 2D satellite imagery as well as projections of 3D coral reconstructions using user input data as training datasets. Fusing datasets using machine learning from multiple remote sensing platforms presents novel methodologies for assessing the health of coral ecosystems, which are critically endangered by a changing climate. In partnering with Mission Blue, the National Oceanic and Atmospheric Administration (NOAA), and the Living Oceans Foundation (LOF), NeMO-Net leverages an international consortium of subject matter experts to provide both proper training for citizen scientists and the generation of a labeled datasets to ingest into machine learning algorithms for global coral reef identification.

NeMO-Net↗
DOE OSTI2022

Graph neural networks for efficient learning of mechanical properties of polycrystals

Herein we present graph neural networks (GNNs) as an efficient and accurate machine learning approach to predict mechanical properties of polycrystalline materials. Here, a GNN was developed based on graph representation of polycrystals incorporating only fundamental features of grains including their crystallographic orientation, size, and grain neighbor connectivity information. We tested our method on modeling stiffness and yield strength of α -Ti microstructures, varying in their crystallographic texture. We find the GNN predicts both properties with high accuracy with mean relative errors of ~1% for unseen microstructures from a given set of textures and < 2% for microstructures of unseen texture, even when presented with limited training data. This accuracy is comparable to methods that require high-resolution three-dimensional (3D) microstructure data, such as 3D convolutional neural networks (3D-CNNs) and models that depend on the computation of spatial statistics. The present results show that graph-based deep learning is a promising framework for property prediction, especially considering the high cost associated with obtaining high-resolution 3D microstructure data and the general scarcity of experimental materials datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Landsat 8 monitoring of multi-depth suspended sediment concentrations in Lake Erie’s Maumee River using machine learning

Satellite remote sensing has been widely used to map suspended sediment concentration (SSC) in waterbodies. However, due to the complexity of sediment-water interactions, it has been difficult to derive linear and non-linear regression equations to reliably predict SSC, especially when trying to estimate depth of integrated sediment. Herein, this study uses Landsat 8 OLI (Operational Land Imager) sensor to map SSC within the Maumee River in Ohio, USA, at multiple depth intervals (15, 61, 91, and 182 cm). Simple linear least squares regression (LLSR), and three common machine learning models: random forest (RF), support vector regression (SVR), and model averaged neural network (MANN) were used to estimate SSC at the depth intervals. All machine learning models significantly outperformed LLSR while RF performed the best. In both RF and MANN, R2 (coefficient of determination) increases with depth with a maximum R2 of 0.89 and 0.83, respectively, at a depth of 0–182 cm. The results show that machine learning models can implement nonlinear relationships that produce better predictions than traditional linear regression methods in estimating depth integrated SSC, especially when samples are limited.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Data supporting manuscript from L. Sheneman, G. Stephanopoulos, A.E. Vasdekis titled "Deep learning classification of lipid droplets in quantitative phase images" as currently under review at PLOS ONE. This includes: 1) raw and binary labeled Quantitative Phase Images (QPI) of Y. lipolytica cells used in the analyses described within the manuscript. 2) various derived data including classifier scores, etc.

Data supporting manuscript from L. Sheneman, G. Stephanopoulos, A.E. Vasdekis titled "Deep learning classification of lipid droplets in quantitative phase images" as currently under review at PLOS ONE. This includes: 1) raw and binary labeled Quantitative Phase Images (QPI) of Y. lipolytica cells used in the analyses described within the manuscript. 2) various derived data including classifier scores, etc.

ANN↗
NASA NTRSDate not supplied

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗
NASA NTRS2021

Machine Learning Models to Predict Cognitive Impairment of Rodents Subjected to Space Radiation

This research uses machine-learned computational analyses to predict the cognitive performance impairment of rats induced by irradiation. The experimental data in the analyses is from a rodent model exposed to ≤ 15 cGy of individual Galactic Cosmic Radiation (GCR) ions: 4He, 16O, 28Si, 48Ti, or 56Fe, expected for a Lunar or Mars mission. This work investigates rats at a subject-based level and uses performance scores taken before irradiation to predict impairment in Attentional Set-shifting (ATSET) data post-irradiation. Here, the worst performing rats of the control group define the impairment thresholds based on population analyses via cumulative distribution functions, leading to the labeling of impairment for each subject. A significant finding is the exhibition of a dose-dependent increasing probability of impairment for 1 to 10 cGy of 28Si or 56Fe in the Simple Discrimination (SD) stage of the ATSET, and for 1 to 10 cGy of 56Fe in the Compound Discrimination (CD) stage. On a subject-based level, implementing Machine Learning (ML) classifiers such as the Gaussian Naïve Bayes, Support Vector Machine, and Artificial Neural Networks identifies rats that have a higher tendency for impairment after GCR exposure. The algorithms employ the experimental prescreenperformance scores as multidimensional input features to predict each rodent’s susceptibility to cognitive impairment due to space radiation exposure. The receiver operating characteristic and the precision-recall curves of the ML models show a better prediction of impairment when 56Feis the ion in question in both SD and CD stages. They, however, do not depict impairment due to 4Hein SD and 28Siin CD, suggesting no dose-dependent impairment response in these cases. One key finding of our study is that prescreen performance scores can be used to predict the ATSET performance impairments. This result is significant to crewed space missions as it supports the potential of predicting an astronaut’s impairment in a specific task before spaceflight through the implementation of appropriately trained ML tools. Future research can focus on constructing ML ensemble methods to integrate the findings from the methodologies implemented in this study for morerobust predictionsof cognitive decrements due to space radiation exposure.

space radiation↗
DOE OSTI2022

Learning generative neural networks with physics knowledge

Deep generative neural networks have enabled modeling complex distributions, but incorporating physics knowledge into the neural networks is still challenging and is at the core of current physics-based machine learning research. To this end, we propose a physics generative neural network (PhysGNN), a new class of generative neural networks for learning unknown distributions in a physical system described by partial differential equations (PDE). PhysGNN couples PDE systems with generative neural networks. It is a fully differentiable model that allows back-propagation of gradients through both numerical PDE solvers and generative neural networks, and is trained by minimizing the discrete Wasserstein distance between generated and observed probability distributions of the PDE outputs using the stochastic gradient descent method. Moreover, PhysGNN does not require adversarial training like standard generative neural networks, which offers better stability than adversarial training. We show that PhysGNN can learn complex distributions in stochastic inverse problems, where conventional methods such as maximum likelihood estimation and momentum matching methods may be inapplicable when little knowledge is known about the form of unknown distributions or the physical model is too complex. Furthermore, our method allows physics-based generative neural network training for learning complex distributions in the context of differential equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hybrid Quantum-Classical Neural Networks

Deep learning is one of the most successful and far-reaching strategies used in machine learning today. However, the scale and utility of neural networks is still greatly limited by the current hardware used to train them. These concerns have become increasingly pressing as conventional computers are soon expected to approach the physical limitations that will slow their performance improvements in the near future. For these reasons, scientists have begun to explore alternative computing platforms, like quantum computers, for training neural networks. In recent years, variational quantum circuits have emerged as one of the most successful approaches to quantum deep learning on noisy intermediate scale quantum devices. We propose a hybrid quantum-classical neural network architecture where each neuron is a variational quantum circuit. We empirically analyze the performance of this hybrid neural network on a series of binary classification data sets using a simulated IBM universal quantum computer and a state-of-the-art IBM universal quantum computer. On the simulated hardware, we observe that the hybrid neural network achieves around 10% higher classification accuracy and 20% better minimization of the cost function than an individual variational quantum circuit. On the quantum hardware, we observe that each model only performs well when the qubit and gate count is sufficiently small.

Arthur, Davis↗