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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Towards Efficient Uncertainty estimation in deep learning for robust energy prediction in crystal materials

In material science, recent studies have started to explore the potential of using deep learning to improve property prediction from high-fidelity simulations, e.g, density functional theory (DFT). However, the design spaces are sometimes too large and intractable to sample completely. This results in a critical question that is how to evaluate the confidence and robustness of the prediction. In this paper, we propose an efficient approach to estimate uncertainty in deep learning using a single forward pass and then apply it for robust prediction of the total energy in crystal lattice structures. Our approach is built upon the deep kernel learning (DKL) that originally introduces to leverage the expressiveness of deep neural networks as input with a probabilistic prediction of Gaussian processes (GPs) as output. Existing DKL methods have difficulties in the accuracy of predictive uncertainty, training stability, and scaling to large datasets, which lead to significant barriers in real-world applications. We propose to address these challenges by using an inducing point approximate GP in feature space combined with spectral normalization as a regularization. We finally demonstrate our robust performance on an artificial example and a real-world application from materials chemistry.

Bi, Sirui↗
DOE OSTI2021

Machine Learning Tools Set for Natural Gas Fuel Cell System Design

This study is focusing on leveraging the system design tools set for the next-generation solid oxide fuel cell (SOFC) based natural gas fuel cell (NGFC) system. Conventionally, system design and optimization of NGFC systems rely heavily on traditional reduced order model (ROM) techniques and designers’ experience level. For overcoming the technical barriers of system design, multiple multi-physics models and machine learning (ML) tools have been utilized to automate the conceptual design process and enhance the reliability of solutions for the NGFC system. The proposed tools set includes a physics-informed ML tool for automated ROM construction that leverages advances in deep neural networks to significantly reduce ROM prediction error for the NGFC power island compared to traditional approaches. The constructed physics-informed ML ROM can be used in system design, and optimization tools set Institute for the Design of Advanced Energy Systems (IDAES) Process Systems Engineering (PSE) framework. The tools set also provides a user-friendly graphic user interface built within Jupyter Notebooks, and the complete tools set is open-source public available.

Wang, Dewei↗
DOE OSTI2021

DeepGhostBusters: Using Mask R-CNN to Detect and Mask Ghosting and Scattered-Light Artifacts from Optical Survey Images

Wide-field astronomical surveys are often affected by the presence of undesirable reflections (often known as "ghosting artifacts" or "ghosts") and scattered-light artifacts. The identification and mitigation of these artifacts is important for rigorous astronomical analyses of faint and low-surface-brightness systems. However, the identification of ghosts and scattered-light artifacts is challenging due to a) the complex morphology of these features and b) the large data volume of current and near-future surveys. In this work, we use images from the Dark Energy Survey (DES) to train, validate, and test a deep neural network (Mask R-CNN) to detect and localize ghosts and scattered-light artifacts. We find that the ability of the Mask R-CNN model to identify affected regions is superior to that of conventional algorithms and traditional convolutional neural networks methods. We propose that a multi-step pipeline combining Mask R-CNN segmentation with a classical CNN classifier provides a powerful technique for the automated detection of ghosting and scattered-light artifacts in current and near-future surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Using Mask R-CNN to detect and mask ghosting and scattered-light artifacts in astronomical images

Wide-field astronomical surveys are often affected by the presence of undesirable reflections (often known as “ghosting artifacts” or “ghosts”) and scattered-light artifacts. The identification and mitigation of these artifacts is important for rigorous astronomical analyses of faint and low-surface-brightness systems. In this work, we use images from the Dark Energy Survey (DES) to train, validate, and test a deep neural network (Mask R-CNN) to detect and localize ghosts and scattered- light artifacts. We find that the ability of the Mask R-CNN model to identify affected regions is superior to that of conventional algorithms that model the physical processes that lead to such artifacts, thus providing a powerful technique for the automated detection of ghosting and scattered-light artifacts in current and near-future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

An Intelligent System for Automatic Selection of DC-DC Converter Topology with Optimal Design

In this paper, we present an intelligent system that has the capabilities of automatically selecting topology classes and optimizing circuit parameters of DC-DC power converters for a given design specification. The system, Machine-Learning-enhanced Automated Circuit Configuration and Evaluation of Power Converters (ML-ACCEPT), uses a hybrid of machine learning technologies, decision tree inference, reinforcement learning and deep neural networks. The system gives high accurate recommendations of design topology classes and computationally efficient results in optimizing power efficiencies in power converter design.

Xue, Lincoln↗
DOE OSTI2022

Semi-Supervised Domain Adaptation for Cross-Survey Galaxy Morphology Classification and Anomaly Detection

In the era of big astronomical surveys, our ability to leverage artificial intelligence algorithms simultaneously for multiple datasets will open new avenues for scientific discovery. Unfortunately, simply training a deep neural network on images from one data domain often leads to very poor performance on any other dataset. Here we develop a Universal Domain Adaptation method DeepAstroUDA, capable of performing semi-supervised domain alignment that can be applied to datasets with different types of class overlap. Extra classes can be present in any of the two datasets, and the method can even be used in the presence of unknown classes. For the first time, we demonstrate the successful use of domain adaptation on two very different observational datasets (from SDSS and DECaLS). We show that our method is capable of bridging the gap between two astronomical surveys, and also performs well for anomaly detection and clustering of unknown data in the unlabeled dataset. We apply our model to two examples of galaxy morphology classification tasks with anomaly detection: 1) classifying spiral and elliptical galaxies with detection of merging galaxies (three classes including one unknown anomaly class); 2) a more granular problem where the classes describe more detailed morphological properties of galaxies, with the detection of gravitational lenses (ten classes including one unknown anomaly class).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Scaling Building Energy Audits through Machine Learning Methods on Novel Drone Image Data

Building energy audits are time-consuming and labor-intensive. This paper describes a new method using machine learning (ML) techniques on novel data sources (drone images) to improve the identification of building characteristics and retrofit opportunities, and thereby reduce the effort for audits. The new ML method includes: (1) Building footprint extraction using line extraction, polygonization, and polygon-merging, (2) Building envelope extraction using PIX4d modeling software to reconstruct a building 3D model, (3) Visualization tool for viewing images from the 3D model, (4) Window-to-wall ratio (WWR) using state-of-art deep neural network semantic segmentation, (5) Envelope thermal anomaly detection using an unsupervised machine learning clustering algorithm, and (6) Rooftop energy equipment detection based on an object detection algorithm. The testing of this method involved a comparison of additional ML-generated information overlaid on current ‘state-of-practice’ audit and remote assessment baselines using evaluation metrics: labor time and associated cost, marginal benefits of using ML-generated information in workflows for audits and remote assessments, integration potential with existing processes and tools, and replicability/scalability of the method. In two test buildings in California that had comprehensive drawings and meter data available, the ML method effectively generated a building footprint, envelope, rooftop equipment, WWR, and locations of envelope thermal anomalies. Projected target segments of the ML method are sites with minimal drawings and energy data, and underserved sectors such as multistoried housing, disadvantaged communities, and schools for which the ML method can enable identification of building asset characteristics and prioritization of envelope retrofits and decentralized energy equipment retrofits.

Singh, Reshma↗
DOE OSTI2021

On the Stochastic Stability of Deep Markov Models

Deep Markov models (DMM) are generative models which are scalable and expressive generalization of Markov models for representation, learning, and inference problems. However, the fundamental stochastic stability guarantees of such models have not been thoroughly investigated. In this paper, we present a novel stability analysis method and provide sufficient conditions of DMM's stochastic stability. The proposed stability analysis is based on the contraction of probabilistic maps modeled by deep neural networks. We make connections between the spectral properties of neural network's weights and different types of used activation function on the stability and overall dynamic behavior of DMMs with Gaussian distributions. Based on the theory, we propose a few practical methods for designing constrained DMMs with guaranteed stability. We empirically substantiate our theoretical results via intuitive numerical experiments using the proposed stability constraints.

Drgona, Jan↗
DOE OSTI2024

Mu2e: Modeling Drift of Ionized Particles with ML

The Mu2e experiment searches for charged lepton flavor violation through muon-to-electron conversion in the field of a nucleus. The signal is a monoenergetic electron with an energy of 104.97 MeV. Its momentum is reconstructed using information from drifting ionized particles in a straw tracker detector. This project analyzes the drift of ionized particles with a deep neural network to help improve the momentum reconstruction process. The model yields a 20% improvement in resolution from a reference linear model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Harnessing ML Privacy by Design Through Crossbar Array Non-idealities

Deep Neural Networks (DNNs), handling computeand data-intensive tasks, often utilize accelerators like Resistiveswitching Random-access Memory (RRAM) crossbar for energyefficient in-memory computation. Despite RRAM’s inherent nonidealities causing deviations in DNN output, this study transforms the weakness into strength. By leveraging RRAM non-idealities, the research enhances privacy protection against Membership Inference Attacks (MIAs), which reveal private information from training data. RRAM non-idealities disrupt MIA features, increasing model robustness and revealing a privacy-accuracy tradeoff. Empirical results with four MIAs and DNNs trained on different datasets demonstrate significant privacy leakage reduction with a minor accuracy drop (e.g., up to 2.8% for ResNet-18 with CIFAR-100).

artificial intelligence↗
DOE OSTI2024

Generating An Advanced Cross-section Library For HTGR Pebble Bed Depletion Calculations Using Reduced-Order Model Generation Techniques

For code development, Advanced Reactor Technologies - Gas Cooled Reactors Program (ART-GCR) rely on a collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, but the cross sections generation and the methodology definition is part of this program area goals. Based on previous studies in FY23, the size of microscopic cross section libraries increases rapidly with the number of tabulations, requiring significant amount of memory and drastically slowing down the Griffin calculations when evaluating cross sections via the multivariate linear interpolation approach. Rising to these challenges, this work investigates constructing Reduced-order Models (ROMs) for the multi-group microscopic cross sections to accelerate the cross section evaluation in Griffin. A database of multigroup cross sections is first collected considering all possible parameters that a designer could change for optimization. Down-selection of the ROM techniques afterward shows Deep Neural Network (DNN) as the best candidate when jointly consider memory efficiency, predictive accuracy, computational cost, scalability, flexibility and ease of implementation of the algorithms in comparison to the multidimensional interpolation. This work develops a specific interface that enables the cross section predictions using pre-trained DNN models into Griffin leveraging the existing ROM capabilities. DNNs have been trained for all isotopes for use in Griffin. Preliminary Griffin testing shows that DNNs exhibit exceptional predictive accuracy and the use of DNNs provides orders of magnitude improvement in memory efficiency compared to conventional interpolation techniques. With such ROM techniques, it holds great promise to further increase the fidelity of the Pebble Bed Reactor (PBR) simulation by increasing the number of tabulations/state variables during cross section evaluation, while maintaining the computational cost affordable in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

DS-TIDE: Harnessing Dynamical Systems for Efficient Time-Independent Differential Equation Solving

Time-Independent Differential Equations (TIDEs) are central to modeling equilibrium behavior across a wide range of scientific and engineering domains, from electrostatics to porous media flow. Conventional numerical solvers offer reliable solutions but incur significant computational costs due to fine-grained discretization and iterative procedures. Machine learning-based approaches address this by replacing iterative solving processes with one-time inference; however, their sophisticated models require extensive training resources that often exceed those of traditional solvers. Consequently, designing a TIDE solver that achieves high accuracy, broad applicability, and exceptional computational efficiency remains a fundamental challenge. In this paper, we propose DS-TIDE, a novel hardware solver that is inspired by, and subsequently leverages, the intrinsic connection between Dynamical Systems (DS) and Differential Equations (DEs) to efficiently and accurately solve TIDEs. DS-TIDE employs a CMOS-compatible DS-based processor, whose physical states evolve under carefully designed DE-driven dynamics and naturally converge to equilibrium -- the solution of the target TIDE -- within ~1µs on a ~1-watt DS-TIDE processor. To enhance expressivity, DS-TIDE incorporates Heterogeneous Dynamics with Temporal Layering (HDTL), which solves TIDEs through a three-stage DS evolution -- conditioning, solving, and decoding -- each governed by specialized dynamics. The entire evolution process is analogous to an infinitely deep neural network temporally unrolled, offering the system the capability of representing complex equations. Furthermore, DS-TIDE is equipped with an on-device DS-DE Auto-Alignment mechanism that dynamically adapts intrinsic hardware dynamics within milliseconds, effectively aligning the system’s dynamics to diverse target DEs. Experimental results across TIDEs from a wide range of scientific and engineering domains demonstrate that DS-TIDE achieves ~10^3× speedup, ~10^5× energy savings, and competitive or superior accuracy compared to state-of-the-art numerical and ML-based solvers.

Liu, Chuan↗
DOE OSTI2025

LUNA: LUT-Based Neural Architecture for Fast and Low-Cost Qubit Readout

Qubit readout is a critical operation in quantum computing systems, which maps the analog response of qubits into discrete classical states. Deep neural networks (DNNs) have recently emerged as a promising solution to improve readout accuracy . Prior hardware implementations of DNN-based readout are resource-intensive and suffer from high inference latency, limiting their practical use in low-latency decoding and quantum error correction (QEC) loops. This paper proposes LUNA, a fast and efficient superconducting qubit readout accelerator that combines low-cost integrator-based preprocessing with Look-Up Table (LUT) based neural networks for classification. The architecture uses simple integrators for dimensionality reduction with minimal hardware overhead, and employs LogicNets (DNNs synthesized into LUT logic) to drastically reduce resource usage while enabling ultra-low-latency inference. We integrate this with a differential evolution based exploration and optimization framework to identify high-quality design points. Our results show up to a 10.95x reduction in area and 30% lower latency with little to no loss in fidelity compared to the state-of-the-art. LUNA enables scalable, low-footprint, and high-speed qubit readout, supporting the development of larger and more reliable quantum computing systems.

Farooq, M. A. [Arizona State U., Tempe]↗
DOE OSTI2025

Demystifying the Resilience of Large Language Models: An End-to-End Perspective

Deep neural networks are known to be resilient to random bit-wise faults in their parameters. However, this resilience has primarily been established through evaluations of classification models. The extent to which this claim holds for large-language models remains underexplored. In this work, we conduct an extensive measurement study on the impact of random bitwise faults in commercial-scale language models. We perform an in-depth analysis of the resulting generation outputs. We first expose that these language models are not truly resilient to random bit-flips. While aggregate metrics such as accuracy may suggest resilience, an in-depth inspection of the generated outputs shows significant degradation in text quality. Our analysis also shows that tasks requiring more complex reasoning suffer more from performance and quality degradation. Moreover, we extend our analysis to models with augmented reasoning capabilities, such as Chain-of-Thought or Mixture of Experts architectures, and characterize their failure scenarios under random bit-flips.

Sun, Yu↗
DOE OSTI2023

Strictly Enforcing Invertibility and Conservation in CNN-Based Super Resolution for Scientific Datasets

Abstract Recently, deep convolutional neural networks (CNNs) have revolutionized image “super resolution” (SR), dramatically outperforming past methods for enhancing image resolution. They could be a boon for the many scientific fields that involve imaging or any regularly gridded datasets: satellite remote sensing, radar meteorology, medical imaging, numerical modeling, and so on. Unfortunately, while SR-CNNs produce visually compelling results, they do not necessarily conserve physical quantities between their low-resolution inputs and high-resolution outputs when applied to scientific datasets. Here, a method for “downsampling enforcement” in SR-CNNs is proposed. A differentiable operator is derived that, when applied as the final transfer function of a CNN, ensures the high-resolution outputs exactly reproduce the low-resolution inputs under 2D-average downsampling while improving performance of the SR schemes. The method is demonstrated across seven modern CNN-based SR schemes on several benchmark image datasets, and applications to weather radar, satellite imager, and climate model data are shown. The approach improves training time and performance while ensuring physical consistency between the super-resolved and low-resolution data. Significance Statement Recent advancements in using deep learning to increase the resolution of images have substantial potential across the many scientific fields that use images and image-like data. Most image super-resolution research has focused on the visual quality of outputs, however, and is not necessarily well suited for use with scientific data where known physics constraints may need to be enforced. Here, we introduce a method to modify existing deep neural network architectures so that they strictly conserve physical quantities in the input field when “super resolving” scientific data and find that the method can improve performance across a wide range of datasets and neural networks. Integration of known physics and adherence to established physical constraints into deep neural networks will be a critical step before their potential can be fully realized in the physical sciences.

54 ENVIRONMENTAL SCIENCES↗
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 OSTI2025

Deep Learning without Global Optimization by Random Fourier Neural Networks

Here we introduce a new training algorithm for deep neural networks that utilize random complex exponential activation functions. Our approach employs a Markov chain Monte Carlo sampling procedure to iteratively train network layers, avoiding global and gradient-based optimization while maintaining error control. It consistently attains the theoretical approximation rate for residual networks with complex exponential activation functions, determined by network complexity. Additionally, it enables efficient learning of multiscale and high-frequency features, producing interpretable parameter distributions. Despite using sinusoidal basis functions, we do not observe Gibbs phenomena in approximating discontinuous target functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Classification of computed thermal tomography images with deep learning convolutional neural network

Thermal tomography (TT) is a computational method for the reconstruction of depth profile of the internal material defects from Pulsed Infrared Thermography (PIT) nondestructive evaluation. Here, the PIT method consists of recording material surface temperature transients with a fast frame infrared camera, following thermal pulse deposition on the material surface with a flashlamp and heat diffusion into material bulk. TT algorithm obtains depth reconstructions of thermal effusivity, which has been shown to provide visualization of the subsurface internal defects in metals. In many applications, one needs to determine the defect shape and orientation from reconstructed effusivity images. Interpretation of TT images is non-trivial because of blurring, which increases with depth due to the heat diffusion-based nature of image formation. We have developed a deep learning convolutional neural network (CNN) to classify the size and orientation of subsurface material defects in TT images. CNN was trained with TT images produced with computer simulations of 2D metallic structures (thin plates) containing elliptical subsurface voids. The performance of CNN was investigated using test TT images developed with computer simulations of plates containing elliptical defects, and defects with shapes imported from scanning electron microscopy images. CNN demonstrated the ability to classify radii and angular orientation of elliptical defects in previously unseen test TT images. We have also demonstrated that CNN trained on the TT images of elliptical defects is capable of classifying the shape and orientation of irregular defects.

42 ENGINEERING↗