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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ab initio generalized Langevin equation

We introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are constructed in the context of the Mori–Zwanzig formalism, under the constraint of the fluctuation–dissipation theorem. Combined with deep potential molecular dynamics and electronic density functional theory, this approach opens the way to multiscale modeling in a variety of situations. Here, we demonstrate this capability with a study of two mesoscale processes in crystalline lead titanate, namely the field-driven dynamics of a planar ferroelectric domain wall, and the dynamics of an extensive lattice of coarse-grained electric dipoles. In the first case, AIGLE extends the reach of ab initio simulations to a regime of noise-driven motions not accessible to molecular dynamics. In the second case, AIGLE deals with an extensive set of CVs by adopting a local approximation for the memory kernel and retaining only short-range noise correlations. The scheme is computationally more efficient than molecular dynamics by several orders of magnitude and mimics the microscopic dynamics at low frequencies where it reproduces accurately the dominant far-infrared absorption frequency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Improved particle-flow event reconstruction with scalable neural networks for current and future particle detectors

Abstract Efficient and accurate algorithms are necessary to reconstruct particles in the highly granular detectors anticipated at the High-Luminosity Large Hadron Collider and the Future Circular Collider. We study scalable machine learning models for event reconstruction in electron-positron collisions based on a full detector simulation. Particle-flow reconstruction can be formulated as a supervised learning task using tracks and calorimeter clusters. We compare a graph neural network and kernel-based transformer and demonstrate that we can avoid quadratic operations while achieving realistic reconstruction. We show that hyperparameter tuning significantly improves the performance of the models. The best graph neural network model shows improvement in the jet transverse momentum resolution by up to 50% compared to the rule-based algorithm. The resulting model is portable across Nvidia, AMD and Habana hardware. Accurate and fast machine-learning based reconstruction can significantly improve future measurements at colliders.

Physics↗
DOE OSTI2022

Accurate parameterization of the kinetic energy functional

The absence of a reliable formulation of kinetic energy density functional has hindered the development of orbital free density functional theory. Using the data-aided learning paradigm, we propose a simple prescription to accurately model the kinetic energy density of any system. Our method relies on a dictionary of functional forms for local and nonlocal contributions which have been proposed in the literature and the appropriate coefficients are calculated via a linear regression framework. To model the nonlocal contributions, we explore two new nonlocal functionals - a functional that captures fluctuations in electronic density and a functional that incorporates gradient information. Since, the analytical functional forms of the kernels present in these nonlocal terms are not known from theory, we propose a basis function expansion to model these seemingly difficult nonlocal quantities. This allows us to easily reconstruct kernels for any system using only a few structures. The proposed method is able to learn kinetic energy densities and total kinetic energies of molecular and periodic systems, such as H 2 , LiH, LiF and a one-dimensional chain of 8 hydrogens using data from Kohn-Sham density functional theory calculations for only a few structures. For the ease of reproduction, codes used to generate the models are provided in the supporting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Distributed Data-Driven Optimization for Voltage Regulation in Distribution Systems

Here, this paper proposes a distributed data-driven optimization framework for voltage regulation in distribution systems. The recursive kernel regression and alternating direction method of multipliers (ADMM) are selected to cover the system learning and distributed optimization tasks. The proposed distributed data-driven framework is capable of having a rapid response to system or load changes while considering the operation optimality. Besides, the distributed algorithm parallels the computation tasks and reduces the computational expense of a single agent. To validate the performance of the proposed method, a hypothetical 7-Bus system and the IEEE 123-Bus system are selected to show the effectiveness of the proposed data-driven framework. According to the numerical study results, the proposed method offers great flexibility for selecting customized kernel models for different regions and can effectively improve the system voltage profile in a distributed manner.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Compactly‐Supported Nonstationary Kernels for Computing Exact Gaussian Processes on Big Data

The Gaussian process (GP) is a widely used method for analyzing large-scale data sets, including spatio-temporal measurements of nonlinear processes that are now commonplace in the environmental sciences. Traditional implementations of GPs involve stationary kernels (also termed covariance functions) that limit their flexibility, and exact methods for inference that prevent application to data sets with more than about 10,000 points. Modern approaches to address stationarity assumptions generally fail to accommodate large data sets, while all attempts to address scalability focus on approximating the Gaussian likelihood, which can involve subjectivity and lead to inaccuracies. In this work, we explicitly derive an alternative kernel that can discover and encode both sparsity and nonstationarity. We embed the kernel within a fully Bayesian GP model and leverage high-performance computing resources to enable the analysis of massive data sets. We demonstrate the favorable performance of our novel kernel relative to existing exact and approximate GP methods across a variety of synthetic data examples. Furthermore, we conduct space–time prediction based on more than 1 million measurements of daily maximum temperature and verify that our results outperform state-of-the-art methods in the Earth sciences. More broadly, having access to exact GPs that use ultra-scalable, sparsity-discovering, nonstationary kernels allows GP methods to truly compete with a wide variety of machine learning methods.

Gaussian processes↗
DOE OSTI2023

Gamma-ray Spectrum Explanations (GRSE) v0.1

This code repository provides tools for producing various types of machine learning model explanations trained on gamma-ray spectra. It includes implementations of saliency mapping, Grad-CAM, LIME, and Kernel SHAP, including improvements and clarifications to some of the approaches that are specific to their use with gamma-ray spectral data. These tools are in support of the manuscript M.S. Bandstra et al., "Explaining machine-learning models for gamma-ray detection and identification," under review at PLOS ONE.

Bandstra, Mark↗
DOE OSTI2025

Feature learning and generalization in deep networks with orthogonal weights

Fully-connected deep neural networks with weights initialized from independent Gaussian distributions can be tuned to criticality, which prevents the exponential growth or decay of signals propagating through the network. However, such networks still exhibit fluctuations that grow linearly with the depth of the network, which may impair the training of networks with width comparable to depth. We show analytically that rectangular networks with tanh activations and weights initialized from the ensemble of orthogonal matrices have corresponding preactivation fluctuations which are independent of depth, to leading order in inverse width. Moreover, we demonstrate numerically that, at initialization, all correlators involving the neural tangent kernel (NTK) and its descendants at leading order in inverse width—which govern the evolution of observables during training—saturate at a depth of ~20, rather than growing without bound as in the case of Gaussian initializations. We speculate that this structure preserves finite-width feature learning while reducing overall noise, thus improving both generalization and training speed in deep networks with depth comparable to width. We provide some experimental justification by relating empirical measurements of the NTK to the superior performance of deep non-linear orthogonal networks trained under full-batch gradient descent on the MNIST and CIFAR-10 classification tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Model Residuals as Shields: A Two-Level Formulation to Defend Smart Grids From Poisoning Attacks

The advancement of smart grids presents both vast opportunities and heightened cybersecurity risks. Data-driven defense mechanisms, though designed as a shield against these threats, can fall prey to poisoning attacks. We delve into regression settings, underscoring the imperative to fortify defenses against a spectrum of poison ratios, notably those above 0.5—an issue scarcely addressed in prior studies. Recognizing the susceptibilities of smart grids and their manipulable sensors, we exploit the very intent of poisoning attacks, compromising model accuracy, as our defense mechanism. Our proposed two-level optimization framework discerns between poisoned and authentic data based on model residuals, outperforming or matching existing methods in 72% to 77% of precision and 75% to 80% of recalls across various poisoning attacks, poison ratios, and datasets. Once the authentic data are identified, the trained model is adaptable for a variety of applications. Comprehensive evaluations on different smart grid datasets, pitted against myriad poisoning schemes, validate our methodology’s edge over existing methods. Here, we also shed light on the implications of model misspecification originating from temporal auto-correlation, a common feature in Internet of Things and smart grid data.

Adversarial machine learning (ML)↗
NASA NTRS2020

Unsupervised Anomaly Detection in High-Dimensional Flight Data Using Convolutional Variational Auto-Encoder

The modern National Airspace System (NAS) is an extremely safe system and the aviation industry has experienced a steady decrease in fatalities over the years. This can be attributed to both improved flight critical systems with redundant hardware and software protections, as well as an increased focus on active monitoring and response to real time and historically identified vulnerabilities by implementing more resilient procedures and protocols. The main approach for identifying vulnerabilities in operations leverages domain expertise using knowledge about how the system should behave within the expected tolerances to known safety margins. This approach works well when the system has a well-defined operating condition. However, the operations in the NAS can be highly complex with various nuances that render it difficult to clearly pre-define all known safety vulnerabilities. With the advancement of data science and machine learning techniques, the potential to automatically identify emerging vulnerabilities in the observed operations has become more practical in recent years. The state-of-the-art anomaly detection approaches in aerospace data usually rely on supervised or semi-supervised learning. However, in many real-world problems such as flight safety, creating labels for the data requires huge amount of effort and is largely impractical. To address this challenge, we developed a Convolutional Variational Auto-Encoder (CVAE), which is an unsupervised learning approach for anomaly detection in high-dimensional heterogeneous time-series data. We validate performance of CVAE compared to the state-of-the-art supervised learning approach as well as unsupervised clustering-based approach using KMeans++ and kernel-based approach using One-Class Support Vector Machine (OC-SVM) on Yahoo!'s benchmark time series anomaly detection data. Finally, we showcase performance of CVAE on a case study of identifying anomalies in the first 60 seconds of commercial flights' take-offs using Flight Operational Quality Assurance (FOQA) data.

Memarzadeh, Milad↗
NASA NTRS2006

Learning User Preferences for Sets of Objects

Most work on preference learning has focused on pairwise preferences or rankings over individual items. In this paper, we present a method for learning preferences over sets of items. Our learning method takes as input a collection of positive examples--that is, one or more sets that have been identified by a user as desirable. Kernel density estimation is used to estimate the value function for individual items, and the desired set diversity is estimated from the average set diversity observed in the collection. Since this is a new learning problem, we introduce a new evaluation methodology and evaluate the learning method on two data collections: synthetic blocks-world data and a new real-world music data collection that we have gathered.

preferences↗
DOE OSTI2022

Development of advanced machine learning models for analysis of plutonium surrogate optical emission spectra

This work investigates and applies machine learning paradigms seldom seen in analytical spectroscopy for quantification of gallium in cerium matrices via processing of laser-plasma spectra. Ensemble regressions, support vector machine regressions, Gaussian kernel regressions, and artificial neural network techniques are trained and tested on cerium-gallium pellet spectra. A thorough hyperparameter optimization experiment is conducted initially to determine the best design features for each model. The optimized models are evaluated for sensitivity and precision using the limit of detection (LoD) and root mean-squared error of prediction (RMSEP) metrics, respectively. Gaussian kernel regression yields the superlative predictive model with an RMSEP of 0.33% and an LoD of 0.015% for quantification of Ga in a Ce matrix. This study concludes that these machine learning methods could yield robust prediction models for rapid quality control analysis of plutonium alloys.

Rao, Ashwin P. (ORCID:0000000319312568)↗
DOE OSTI2025

MOOSE ProbML: Parallelizable Probabilistic Machine Learning and Uncertainty Quantification Capabilities

The Multiphysics Object Oriented Simulation Environment (MOOSE) is a widely used open- source finite element software for performing multiphysics multiscale simulations in a massively parallel fashion. Recently, the computational team at Idaho National Laboratory (INL) has implemented Probabilistic Machine Learning (ProbML) capabilities in MOOSE—in a parallelized fashion—and enable active learning with large-scale computational models for tasks such as surrogate model development, scale bridging, forward/inverse uncertainty quantification (UQ), Bayesian optimization, etc. This presentation summarizes these developments in MOOSE along with demonstrations on several real applications relevant to nuclear energy. At the fundamental level, samplers like Monte Carlo/Latin Hypercube, variance reduction, parallelized Markov Chain Monte Carlo (MCMC) support uncertainty propagation in both forward and inverse settings. These samplers can be integrated with the Gaussian processes (GP) suite in MOOSE, which offer several variants like scalar GPs, multi-output GPs, and deep GPs, to enable active learning. These GPs can be tuned using gradient-based optimization methods like Adam and its variants or gradient-free methods like the elliptical slice sampler (a variant of MCMC adept under Gaussian settings) for more complex covariance kernels or likelihoods whose gradient computations can be cumbersome. A variety of batch acquisition functions permit parallelized evaluation of the computational model and support different learning objectives with high efficiency like Bayesian inference, global surrogate development, optimization, etc. Furthermore, libtorch integration supports training, evaluation, and re-training of neural networks and other complex machine learning models in active learning settings. The impacts of these developments are shown on several real applications: (1) nuclear fuel inverse UQ and model inadequacy assessment using the Kennedy O’Hagan framework; (2) uncertainty aware surrogate modeling for additive manufacturing to predict field quantities; (3) nuclear reactor rare events analysis; and (4) complex fluid flow prediction using a global surrogate with quantified prediction uncertainty. Finally, the outlook of MOOSE ProbML is discussed for both outer-loop and inner-loop computations in the broad view to accelerate fuels and materials qualification, address gaps in knowledge and data, and assess new reactor/fuel systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Neural Network-Enhanced Reproducing Kernel Particle Method for Image-Based Multiphysics Damage Modeling of Energy Storage Materials

Energy storage materials undergo significant stresses during charge/discharge cycling, which makes understanding their reliability and durability fundamental in predicting performance and service life. Strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking, largely along material interfaces and grain boundaries. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), image-based modeling techniques are used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electrochemical-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in capturing crack propagation due to mesh dependency. Additionally, commonly used damage models, such as the continuous damage model and the cohesive zone model, often have steep tradeoffs between discontinuous field accuracy and computational expense. In this work, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1] is leveraged to accurately capture damage and crack propagation throughout the material by learning the location, orientation, and sharpness of discontinuity while allowing for a coarser nodal distribution than that necessary for capturing sharp solution transitions using traditional mesh-based methods. NN-RKPM is used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022.

damage modeling↗
DOE OSTI2022

Cross Inference of Throughput Profiles Using Micro Kernel Network Method

Dedicated network connections are being increasingly deployed in cloud, centralized and edge computing and data infrastructures, whose throughput profiles are critical indicators of the underlying data transfer performance. Due to the cost and disruptions to physical infrastructures, network emulators, such as Mininet, are often used to generate measurements needed to estimate throughput profiles, typically expressed as a function of the connection round trip time. The profiles estimated using measurements from such emulated networks are usually inaccurate for high bandwidth and high latency connections, since they do not accurately reflect the critical network transport dynamics mainly due to computing and memory constraints of the host. We present a machine learning (ML) method to estimate the throughput profiles using emulation measurements to closely match the testbed and production network profiles. In particular, we propose a micro Kernel Network (mKN) that provides baseline throughput measurements on the host running Mininet emulations, which are used to learn a regression map that converts them to the corresponding testbed measurement estimates. Once initially learned, this map is applied to measurements from subsequent network emulations on the same host. We present experimental measurements to illustrate this approach, and derive generalization equations for the proposed mKN-ML method. Using a four-site scenario emulation, we show the effectiveness of this method in providing accurate concave throughput profiles from inaccurate convex or non-smooth ones indicated by Mininet emulation.

Rao, Nageswara↗
DOE OSTI2022

Do Neural Networks Trained with Topological Features Learn Different Internal Representations?

There is a growing body of work that leverages features extracted via topological data analysis to train machine learning models. While this field, sometimes known as topological machine learning (TML), has seen some notable successes, an understanding of how the process of learning from topological features differs from the process of learning from raw data is still limited. In this work, we begin to address one component of this larger issue by asking whether a model trained with topological features learns internal representations of data that are fundamentally different than those learned by a model trained with the original raw data. To quantify ``different'', we exploit two popular metrics that can be used to measure the similarity of the hidden representations of data within neural networks, neural stitching and centered kernel alignment. From these we draw a range of conclusions about how training with topological features does and does not change the representations that a model learns. Perhaps unsurprisingly, we find that structurally, the hidden representations of models trained and evaluated on topological features differ substantially compared to those trained and evaluated on the corresponding raw data. On the other hand, our experiments show that in some cases, these representations can be reconciled (at least to the degree required to solve the corresponding task) using a simple affine transformation. We conjecture that this means that neural networks trained on raw data may extract some limited topological features in the process of making predictions.

McGuire, Sarah L.↗
DOE OSTI2020

Joint Analysis of Program Data Representations using Machine Learning for Improved Software Assurance and Development Capabilities

We explore the use of multiple deep learning models for detecting flaws in software programs. Current, standard approaches for flaw detection rely on a single representation of a software program (e.g., source code or a program binary). We illustrate that, by using techniques from multimodal deep learning, we can simultaneously leverage multiple representations of software programs to improve flaw detection over single representation analyses. Specifically, we adapt three deep learning models from the multimodal learning literature for use in flaw detection and demonstrate how these models outperform traditional deep learning models. We present results on detecting software flaws using the Juliet Test Suite and Linux Kernel.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Data-driven learning of nonlocal physics from high-fidelity synthetic data

A key challenge to nonlocal models is the analytical complexity of deriving them from first principles, and frequently their use is justified a posteriori. Here, we extract nonlocal models from data, circumventing these challenges and providing data-driven justification for the resulting model form. Extracting data-driven surrogates is a major challenge for machine learning (ML) approaches, due to nonlinearities and lack of convexity — it is particularly challenging to extract surrogates which are provably well-posed and numerically stable. Our scheme not only yields a convex optimization problem, but also allows extraction of nonlocal models whose kernels may be partially negative while maintaining well-posedness even in small-data regimes. To achieve this, based on established nonlocal theory, we embed in our algorithm sufficient conditions on the non-positive part of the kernel that guarantee well-posedness of the learnt operator. These conditions are imposed as inequality constraints to meet the requisite conditions of the nonlocal theory. We demonstrate this workflow for a range of applications, including reproduction of manufactured nonlocal kernels; numerical homogenization of Darcy flow associated with a heterogeneous periodic microstructure; nonlocal approximation to high-order local transport phenomena; and approximation of globally supported fractional diffusion operators by truncated kernels.

42 ENGINEERING↗
DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗