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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Open Flux Problem

The heliospheric magnetic field is of pivotal importance in solar and space physics. The field is rooted in the Sun’s photosphere, where it has been observed for many years. Global maps of the solar magnetic field based on full-disk magnetograms are commonly used as boundary conditions for coronal and solar wind models. Two primary observational constraints on the models are (1) the open field regions in the model should approximately correspond to coronal holes (CHs) observed in emission and (2) the magnitude of the open magnetic flux in the model should match that inferred from in situ spacecraft measurements. In this study, we calculate both magnetohydrodynamic and potential field source surface solutions using 14 different magnetic maps produced from five different types of observatory magnetograms, for the time period surrounding 2010 July. We have found that for all of the model/map combinations, models that have CH areas close to observations underestimate the interplanetary magnetic flux, or, conversely, for models to match the interplanetary flux, the modeled open field regions are larger than CHs observed in EUV emission. In an alternative approach, we estimate the open magnetic flux entirely from solar observations by combining automatically detected CHs for Carrington rotation 2098 with observatory synoptic magnetic maps. This approach also underestimates the interplanetary magnetic flux. Our results imply that either typical observatory maps underestimate the Sun’s magnetic flux, or a significant portion of the open magnetic flux is not rooted in regions that are obviously dark in EUV and X-ray emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Machine learning pipeline for denoising low signal-to-noise ratio and out-of-distribution transmission electron microscopy datasets

High-resolution transmission electron microscopy (HRTEM) is crucial for observing material’s structural and morphological evolution at Angstrom scales, but the electron beam can alter these processes. Devices such as CMOS-based direct-electron detectors operating in electron-counting mode can be utilized to substantially reduce the electron dosage. However, the resulting images often lead to a low signal-to-noise ratio, which requires frame integration that sacrifices temporal resolution. Several machine learning (ML) models have been recently developed to successfully denoise HRTEM images. Yet, these models are often computationally expensive, and their inference speeds on GPUs are outpaced by the imaging speed of advanced detectors, precluding in situ analysis. Furthermore, the performance of these denoising models on datasets with imaging conditions that deviate from the training datasets has not been evaluated. To mitigate these gaps, we propose a new self-supervised ML denoising pipeline specifically designed for time-series HRTEM images. This pipeline integrates a blind-spot convolution neural network with pre-processing and post-processing steps, including drift correction and low-pass filtering. Results demonstrate that our model outperforms various other ML and non-ML denoising methods in noise reduction and contrast enhancement, leading to improved visual clarity of atomic features. Additionally, the model is drastically faster than U-Net-based ML models and demonstrates excellent out-of-distribution generalization. The model’s computational inference speed is in the order of milliseconds per image, rendering it suitable for application in in-situ HRTEM experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Bayesian Approach for Quantifying Data Scarcity when Modeling Human Behavior via Inverse Reinforcement Learning

Computational models that formalize complex human behaviors enable study and understanding of such behaviors. However, collecting behavior data required to estimate the parameters of such models is often tedious and resource intensive. Thus, estimating dataset size as part of data collection planning (also known as Sample Size Determination) is important to reduce the time and effort of behavior data collection while maintaining an accurate estimate of model parameters. In this paper, we present a sample size determination method based on Uncertainty Quantification (UQ) for a specific Inverse Reinforcement Learning (IRL) model of human behavior, in two cases: 1) pre-hoc experiment design—conducted in the planning stage before any data is collected, to guide the estimation of how many samples to collect; and 2) post-hoc dataset analysis—performed after data is collected, to decide if the existing dataset has sufficient samples and whether more data is needed. Here, we validate our approach in experiments with a realistic model of behaviors of people with Multiple Sclerosis (MS) and illustrate how to pick a reasonable sample size target. Our work enables model designers to perform a deeper, principled investigation of effects of dataset size on IRL.

97 MATHEMATICS AND COMPUTING↗
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

A Latent-Variable Formulation of the Poisson Canonical Polyadic Tensor Model: Maximum Likelihood Estimation and Fisher Information

We establish parameter inference for the Poisson canonical polyadic (PCP) tensor model through a latent-variable formulation. Our approach exploits the observation that any random PCP tensor can be derived by marginalizing an unobservable random tensor of one dimension larger. The loglikelihood of this larger dimensional tensor, referred to as the “complete” loglikelihood, is comprised of multiple rank one PCP loglikelihoods. Using this methodology, we first derive maximum likelihood estimators for the PCP model and demonstrate that several existing algorithms for fitting non-negative matrix and tensor factorizations are Expectation-Maximization algorithms. Next, we derive the observed and expected Fisher information matrices for the PCP model. The Fisher information provides us crucial insights into the well-posedness of the tensor model, such as the role that tensor rank plays in identifiability and indeterminacy. For the special case of rank one PCP models, we demonstrate that these results are greatly simplified.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Approximate Bayesian Model Inversion for PDEs with Heterogeneous and State-Dependent Coefficients

We present two approximate Bayesian inference methods for parameter estimation in partial differential equation (PDE) models with space-dependent and state-dependent parameters. We demonstrate that these methods provide accurate and cost-effective alternatives to Markov Chain Monte Carlo simulation. We assume a parameterized Gaussian prior on the unknown functions, and approximate the posterior density by a parameterized multivariate Gaussian density. The parameters of the prior and posterior are estimated from sparse observations of the PDE model's states and the unknown functions themselves by maximizing the evidence lower bound (ELBO), a lower bound on the log marginal likelihood of the observations. The first method, Laplace-EM, employs the expectation maximization algorithm to maximize the ELBO, with a Laplace approximation of the posterior on the E-step, and minimization of a Kullback-Leibler divergence on the M-step. The second method, DSVI-EB, employs the doubly stochastic variational inference (DSVI) algorithm, in which the ELBO is maximized via gradient-based stochastic optimization, with nosiy gradients computed via simple Monte Carlo sampling and Gaussian backpropagation. We apply these methods to identifying diffusion coefficients in linear and nonlinear diffusion equations, and we find that both methods provide accurate estimates of posterior densities and the hyperparameters of Gaussian priors. While the Laplace-EM method is more accurate, it requires computing Hessians of the physics model. The DSVI-EB method is found to be less accurate but only requires gradients of the physics model.

approximate Bayesian inference, model inversion, v↗
DOE OSTI2025

Multiclass Classification Using Bayesian Multivariate Adaptive Regression Splines

We present a new Bayesian model for the problem of multiclass classification. In this model, the probabilities of class membership of a given observation are determined by the mean of a latent Gaussian distribution. The mean functions of this latent distribution consist of combinations of highly flexible basis functions of the inputs: multivariate adaptive regression splines (MARS), first developed for multiple regression. We use reversible jump Markov chain Monte Carlo to make inference on the classification model, including the number of basis functions. We compare the probabilistic classification performance of our proposed approach to existing methods on simulated and benchmark data, and compare uncertainty estimates on simulated data. Our proposed method compares favorably with existing Bayesian and frequentist multiclass classification methods in out-of-sample probabilistic classification, and uncertainty estimation of these probabilistic classifications. We examine the fit of the proposed method to a data set of hurricane storm surge levels near Delaware Bay, US, and conclude that sea level rise is a key contributor to damage delivered by storm surge.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Numerical study of a micro flow reactor at engine pressures: Flames with repetitive extinction and ignition and simulations with a reduced chemical model

Combustion in a narrow channel with an imposed temperature gradient is studied numerically at elevated pressure with engine-relevant fuels. Here, the focus is placed on unsteady flames with repetitive extinction and ignition (FREI) to determine the potential of this regime for fuel testing and calibration of reduced chemical mechanisms. First, it is shown that the FREI regime does occur at elevated pressures for sufficiently small tube diameters. The sensitivity of the extinction and ignition temperatures to low-temperature chemistry is found to be significantly enhanced at 25 bar compared to atmospheric conditions. The ignition and extinction temperatures differ by up to 100 K between PRF mixtures with varying octane numbers. Ternary mixtures of iso-octane/n-heptane/toluene and iso-octane/n-heptane/ethanol at similar research and motor octane numbers are also studied. Second, the potential of using data from the micro flow reactor to infer reaction rates is assessed. A reduced chemical mechanism combining a small fuel-dependent submechanism with a detailed fuel-independent submechanism for the core species chemistry is used for that purpose. Only the most sensitive fuel-dependent reactions are inferred. the calibrated reduced model is compared to a detailed model and good agreement in ignition delay times and laminar flame speeds is observed. Finally, this illustrates the potential of a micro flow reactor with a controlled temperature profile to test fuels and infer kinetic data.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Uncertainty quantification for incident helium flux in plasma-exposed tungsten

In this work, the surface response of a tungsten plasma-facing component was simulated by a cluster-dynamics code, Xolotl, with a focus on quantifying the impact of uncertainty in one of the input parameters to Xolotl, namely, the incident helium flux. The simulated conditions involve a tungsten surface exposed to 100 eV helium ion implantations with a flux of either 4 × 10 22 or 4 × 10 25 He m -2 s -1 . Furthermore, two sources were used to describe the implanted helium depth distribution in tungsten, either molecular dynamics (MD) or a binary collision approximation code, the stopping and range of ions in matter (SRIM). The aim of this work is to evaluate and examine uncertain predictions on the helium retention based on these two different modeling methodologies that either neglect electronic energy loss or the crystalline structure of the solid, respectively. An embedded model-form error approach was pursued here in order to arrive at predictions that account for variability due to the two different data sources, and the impact of this model-form uncertainty in incident helium flux on Xolotl output was presented for the two implantation fluxes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

A Robust and Efficient Deep Learning Method for Dynamical Mass Measurements of Galaxy Clusters

We demonstrate the ability of convolutional neural networks (CNNs) to mitigate systematics in the virial scaling relation and produce dynamical mass estimates of galaxy clusters with remarkably low bias and scatter. We present two models, CNN 1D and CNN 2D , which leverage this deep learning tool to infer cluster masses from distributions of member galaxy dynamics. Our first model, CNN 1D , infers cluster mass directly from the distribution of member galaxy line-of-sight velocities. Our second model, CNN 2D , extends the input space ofCNN 1D to learn on the joint distribution of galaxy line-of-sight velocities and projected radial distances. We train each model as a regression over cluster mass using a labeled catalog of realistic mock cluster observations generated from the MultiDark simulation and UniverseMachine catalog. We then evaluate the performance of each model on an independent set of mock observations selected from the same simulated catalog. The CNN models produce cluster mass predictions with lognormal residuals of scatter as low as 0.132 dex, greater than a factor of 2 improvement over the classical M–σ power-law estimator. Furthermore, the CNN model reduces prediction scatter relative to similar machinelearning approaches by up to 17% while executing in drastically shorter training and evaluation times (by a factor of 30) and producing considerably more robust mass predictions (improving prediction stability under variations in galaxy sampling rate by 30%).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
DOE OSTI2020

A Deep Generative Model for Non-Intrusive Identification of EV Charging Profiles

The proliferation of electric vehicles (EVs) brings environmental benefits and technical challenges to power grids. An identification algorithm which can accurately extract individual EV charging profiles out of widely available smart meter measurements has attracted great interests. This paper proposes a non-intrusive identification framework for EV charging profile extraction, which is driven by deep generative models (DGM). First, the proposed DGM is designed as a representation layer embedded into the Markov process and used to model the joint probability distribution of available time-series data. A novel contribution is to approximate posterior distributions by neural networks whose parameters are obtained by variational inference and supervised learning. Second, the EV charging status is inferred from the DGM via dynamic programming. Lastly, the desired EV charging profile can be reconstructed by the rated power of EV models and inferred status. Compared with the benchmark Hidden Markov Models, the proposed framework can better handle noise in data with less computational complexity and better overall accuracy performances with smaller recall. The proposed framework is validated by numerical experiments on the Pecan Street dataset.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Rapid Inverse Parameter Inference Using Physics-Informed Neural Network

As Li-ion batteries become more essential in today's economy, tools need to be developed to accurately and rapidly diagnose a battery's internal state-of-health. Using a Li-ion battery's (high-rate) voltage response, it is proposed to determine a battery's internal state through Bayesian calibration. However, Bayesian calibration is notoriously slow and requires thousands of model runs. To accelerate parameter inference using Bayesian calibration, a surrogate model is developed to replace the underlying physics-based Li-ion model. Developing a surrogate model for rapid Bayesian calibration analysis is discussed for both the single particle model (SPM) and the pseudo two-dimensional (P2D) model. Surrogate models are constructed using physics-informed neural networks (PINNs) that encode the influence of internal properties on observed voltage responses. In practice, a neural network can be trained by: 1) using simulation results of the physics-based model (i.e., a data-loss approach); 2) using the residuals of the governing equations themselves (i.e., a physics-loss approach); or 3) using a combination of simulation results and governing equation residuals. In the present work, PINNs are developed using a variety of training losses and neural network architectures. In this analysis, it is shown that a PINN surrogate model can be reliably trained with only physics-informed loss. However, using a coupled data-informed and physics-loss approach produced the most accurate PINNs.

Bayesian calibration↗
DOE OSTI2025

Uncertainty Quantification for Neutron Shield Using Convolutional Neural Networks

Uncertainty quantification from radiation transport calculations was conducted using a Bayesian inference approach. A surrogate model, using a convolutional neural network, was employed to emulate the neutron fluence, which was simulated with a Monte Carlo radiation transport model. This allowed for a computationally cheap approach to evaluate input parameters and to sample their corresponding posterior probability distributions. Experimental data from the literature were employed to perform uncertainty quantification studies for concrete shields. As a result, the method is a nonintrusive approach that enables studies with multiple input parameters and can be applied to any radiation transport model.

Bayesian inference↗
DOE OSTI2024

Disentangling the Black Hole Mass Spectrum with Photometric Microlensing Surveys

Abstract From the formation mechanisms of stars and compact objects to nuclear physics, modern astronomy frequently leverages surveys to understand populations of objects to answer fundamental questions. The population of dark and isolated compact objects in the Galaxy contains critical information related to many of these topics, but is only practically accessible via gravitational microlensing. However, photometric microlensing observables are degenerate for different types of lenses, and one can seldom classify an event as involving either a compact object or stellar lens on its own. To address this difficulty, we apply a Bayesian framework that treats lens type probabilistically and jointly with a lens population model. This method allows lens population characteristics to be inferred despite intrinsic uncertainty in the lens class of any single event. We investigate this method’s effectiveness on a simulated ground-based photometric survey in the context of characterizing a hypothetical population of primordial black holes (PBHs) with an average mass of 30 M ⊙ . On simulated data, our method outperforms current black hole (BH) lens identification pipelines and characterizes different subpopulations of lenses while jointly constraining the PBH contribution to dark matter to ≈25%. Key to robust inference, our method can marginalize over population model uncertainty. We find the lower mass cutoff for stellar origin BHs, a key observable in understanding the BH mass gap, particularly difficult to infer in our simulations. This work lays the foundation for cutting-edge PBH abundance constraints to be extracted from current photometric microlensing surveys.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Estimates of Active Region Area Coverage through Simultaneous Measurements of the He i λλ 5876 and 10830 Lines

Simultaneous, high-quality measurements of the neutral helium triplet features at 5876 Å and 10830 Å in a sample of solar-type stars are presented. The observations were made with ESO telescopes at the La Silla Paranal Observatory under program ID 088.D-0028(A) and MPG Utility Run for Fiber Extended-range Optical Spectrograph 088.A-9029(A). The equivalent widths of these features combined with chromospheric models are utilized to infer the fractional area coverage, or filling factor, of magnetic regions outside of spots. We find that the majority of the sample is characterized by filling factors less than unity. However, discrepancies occur among the coolest K-type and the warmest and most rapidly rotating F-type dwarf stars. We discuss these apparently anomalous results and find that in the case of K-type stars, they are an artifact of the application of chromospheric models best suited to the Sun than to stars with significantly lower T {sub eff}. The case of the F-type rapid rotators can be explained by the measurement uncertainties of the equivalent widths, but they may also be due to a non-magnetic heating component in their atmospheres. With the exceptions noted above, preliminary results suggest that the average heating rates in the active regions are the same from one star to the other, differing in the spatially integrated, observed level of activity due to the area coverage. Hence, differences in activity in this sample are mainly due to the filling factor of active regions.

79 ASTRONOMY AND ASTROPHYSICS↗