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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Simple nonparametric reconstruction of parton distributions from limited Fourier information

Some calculations of parton distributions from first principles only give access to a limited range of Fourier modes of the function to reconstruct. We present a physically motivated procedure to regularize the inverse integral problem using a Gaussian process as a Bayesian prior. We propose to fix the hyperparameters of the prior in a meaningful physical fashion, offering a simple implementation, great numerical efficiency, and allowing us to understand and keep control easily of the uncertainty of the reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Karhunen–Loève deep learning method for surrogate modeling and approximate Bayesian parameter estimation

We evaluate the performance of the Karhunen-Loève Deep Neural Network (KL-DNN) framework for surrogate modeling and approximate Bayesian parameter estimation in partial differential equation models. In the surrogate model, the Karhunen-Loève (KL) expansions are used for the dimensionality reduction of the number of unknown parameters and variables, and a deep neural network is employed to relate the reduced space of parameters to that of the state variables. The KL-DNN surrogate model is used to formulate a maximum-a-posteriori-like least-squares problem, which is randomized to draw samples of the posterior distribution of the parameters. We test the proposed framework for a hypothetical unconfined aquifer via comparison with the forward MODFLOW and inverse PEST++ iterative ensemble smoother (IES) solutions as well as the state-of-the-art Fourier neural operator (FNO) and deep operator networks (DeepONets) operator learning surrogate models. Our results show that the KL-DNN surrogate model outperforms FNO and DeepONet for forward predictions. For solving inverse problems, the randomized algorithm provides the same or more accurate Bayesian predictions of the parameters than IES as evidenced by the higher log-predictive probability of both the estimated parameter field and the forecast hydraulic head. The posterior mean obtained from the randomized algorithm is closer to the reference parameter field than that obtained with FNO as the maximum a posteriori estimate.

Approximate Bayesian inference↗
DOE OSTI2026

Desmearing Bonse–Hart USANS data using Bayesian Gaussian process regression

Ultra-small-angle neutron scattering (USANS) enables access to micrometer-scale structures but is intrinsically affected by strong, anisotropic resolution smearing arising from slit-geometry optics. As a result, recovery of the intrinsic scattering intensity constitutes an ill-posed inverse problem, and commonly used iterative desmearing methods lack rigorous uncertainty quantification. We present a Bayesian desmearing framework for slit-geometry USANS based on Gaussian process regression. In this approach, the scattering intensity is modeled as a smooth random function, and the instrumental point spread function is incorporated explicitly as a forward operator. The resulting formulation yields a closed-form maximum a posteriori solution with well-defined credibility intervals. Computational benchmarks and experimental validation using combined USANS and small-angle neutron scattering (SANS) measurements demonstrate that the framework enables stable desmearing, suppresses experimental noise, and preserves physically meaningful structural features under realistic conditions.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

Bayesian calibration and uncertainty quantification of a rate-dependent cohesive zone model for polymer interfaces

In this work we present a rate-dependent cohesive zone model for the fracture of polymeric interfaces and performs a Bayesian calibration, an uncertainty quantification, and a sensitivity analysis for the model. The proposed cohesive zone model accounts for both reversible elastic and irreversible rate-dependent separation sliding deformation at the interface. The viscous dissipation due to the irreversible opening at the interface is modeled using elastic-viscoplastic kinematics that incorporates the effects of strain rate. Inverse calibration of parameters for such complex models through trial and error is challenging due to the large number of parameters of the model. Moreover, the calibrated parameter values are often non-unique and uncertain when the available experimental data is limited. To tackle this challenge, we employ a Bayesian calibration approach to identify parameters from experimental data, the resulting parameters significantly enhance the accuracy of the model. To quantify the uncertainty associated with the inverse parameter estimation, a modular Bayesian approach is employed to calibrate the unknown model parameters, accounting for the parameter uncertainty of the cohesive zone model. The advantages of the Bayesian calibration over a deterministic parameter fit are demonstrated. Further, to quantify the model uncertainties, such as incorrect assumptions or missing physics, a discrepancy function is introduced, which significantly improves the model’s prediction. Finally, the total uncertainty of the model is quantified in a predictive setting. A sensitivity analysis is performed to assess how changes in the input variables of the model affect the peak load, facilitating the identification of a concise set of highly influential parameters. The present approach can be used for calibration and uncertainty quantification for other complex computational mechanics models. It should also facilitate the designing of interface materials under uncertainty.

42 ENGINEERING↗
DOE OSTI2026

Goal-oriented real-time Bayesian inference for linear autonomous dynamical systems with application to digital twins for tsunami early warning

We present a goal-oriented framework for constructing digital twins with the following properties: (1) they employ discretizations of high-fidelity partial differential equation (PDE) models governed by autonomous dynamical systems, leading to large-scale forward problems; (2) they solve a linear inverse problem to assimilate observational data to infer uncertain model components followed by a forward prediction of the evolving dynamics; and (3) the entire end-to-end, data-to-inference-to-prediction computation is carried out without approximation and in real time through a Bayesian framework that rigorously accounts for uncertainties. Several challenges must be overcome to realize this framework, including the large scale of the forward problem, the high dimensionality of the parameter space, and for a class of problems including those we target, the slow decay of the singular values of the parameter-to-observable map. Here we introduce a methodology to overcome these challenges by exploiting the autonomous structure of the forward model to decompose the solution of the inverse problem into a one-time-only offline phase in which the PDE model is solved a limited number of times (equal to the number of sensors), and an online phase that maps well onto GPUs and computes the parameter inference and prediction of quantities of interest in real time, given observational data. Our ultimate goal is to apply this framework to construct digital twins for subduction zones, including Cascadia, to provide early warning for tsunamis generated by megathrust earthquakes. To this end, we demonstrate how our methodology can be used to employ seafloor pressure observations, along with the coupled acoustic–gravity wave equations, to infer the earthquake-induced spatiotemporal seafloor motion (discretized with $\mathscr{O}$ (10 9 ) parameters) and forward predict the tsunami propagation. We present results of an end-to-end inference, prediction, and uncertainty quantification for a representative test problem with $\mathscr{O}$ (10 8 ) inversion parameters for which goal-oriented Bayesian inference is accomplished exactly and in real time, that is, in a matter of seconds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Leveraging differentiable programming in the inverse problem of neutron stars

Neutron stars (NSs) probe the high-density regime of the nuclear equation of state (EOS). However, inferring the EOS from observations of NSs is a computationally challenging task. Here, in this work, we efficiently solve this inverse problem by leveraging differential programming in two ways. First, we enable full Bayesian inference in under one hour of wall time on a GPU by using gradient-based samplers, without requiring pretrained machine learning emulators. Moreover, we demonstrate efficient scaling to high-dimensional parameter spaces. Second, we introduce a novel gradient-based optimization scheme that recovers the EOS of a given NS mass-radius curve. We demonstrate how our framework can reveal consistencies or tensions between nuclear physics and astrophysics. First, we show how the breakdown density of a metamodel description of the EOS can be determined from NS observations. Second, we demonstrate how degeneracies in EOS modeling using nuclear empirical parameters can influence the inverse problem during gradient-based optimization. Looking ahead, our approach opens up new theoretical studies of the relation between NS properties and the EOS, while effectively tackling the data analysis challenges brought by future detectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Efficient Optimization of Plasma Radiation Detector Configurations using Imperfect Inference Models

The configurations of instruments fielded on an experiment affect the amount of information captured and the quality of subsequent inference. Here, we investigate the problem of optimizing plasma x-ray radiation detectors in a magneto-inertial fusion experiment at Sandia National Laboratories. It is impossible to directly measure properties such as the temperature of the thermonuclear fusion plasma produced in these experiments because of the extreme environment and destructive nature of the experiment. Among other diagnostics, several detectors are placed with significant standoff from the fusion target to capture the x-rays emitted by the fusion plasma, which can be used to infer some of its properties. To optimize the configuration of these detectors, a high-fidelity model (HFM) is used for simulating outputs and a low-fidelity model (LFM) is used for inference. We develop methods based on A- and L-optimality criteria that are efficient to compute while explicitly accounting for the discrepancy between the HFM and the LFM. The method allows us to find detector configurations that perform similarly to or better than the configuration obtained using an existing sampling-based optimization method while decreasing computational time by a factor of 50. Supplementary materials for this article are available online, including a standardized description of the materials available for reproducing the work.

Bayesian optimization↗
NASA NTRS2018

A Singular Value Decomposition Framework for Retrievals with Vertical Distribution Information from Greenhouse Gas Column Absorption Spectroscopy Measurements

We describe a variation of the Optimal Estimation (OE) method for greenhouse gas remote sensing retrievals using a singular value decomposition (SVD) and an uninformative prior. The SVD method is capable of discerning vertical information in column integrated absorption measurements. While traditional Bayesian optimal estimation (OE) assumes a prior distribution in order to regularize the inversion problem, the SVD approach identifies principal components that can be retrieved from the measurement without explicitly specifying a prior mean and prior covariance matrix. We discuss the method, illustrate its use on an integrated path differential absorption CO2 lidar measurement model, and compare it to traditional optimal estimation using numerical simulations. In the absence of forward model error, the mathematics behind the SVD method guarantee it to be bias-free, which is confirmed by the numerical simulations. In contrast, traditional OE retrievals exhibit bias when the prior mean used in the retrieval differs from the true mean. While the SVD approach can be used for most trace gas retrievals, it is particularly useful for situations where prior knowledge of the trace gas profile is poor. The SVD analysis is also useful in illustrating how vertical information is treated by the traditional OE approach.

Ramanathan, Anand K.↗
NASA NTRS2018

A Singular Value Decomposition Framework for Retrievals with Vertical Distribution Information from Greenhouse Gas Column Absorption Spectroscopy Measurements

We review the singular value decomposition (SVD) framework and use it for quantifying and discerning vertical information in greenhouse gas retrievals from column integrated absorption measurements. While the commonly used traditional Bayesian optimal estimation (OE) assumes a prior distribution in order to regularize the inversion problem, the SVD approach identifies principal components that can be retrieved from the measurement without explicitly specifying a prior mean and prior covariance matrix. We review the SVD method, explicitly recognize the use of an uninformative prior and show it to incur no bias from the choice of the prior. We also make the connection between the SVD method and the pseudo-inverse, which makes it more intuitive and easy to understand. We illustrate the use of the SVD method on an integrated path differential absorption CO2 lidar measurement model and verify our derivations and bias-free properties versus optimal estimation using numerical simulations. In contrast, traditional OE retrievals exhibit bias when the prior mean used in the retrieval differs from the true mean. Hence, the SVD method is particularly useful for situations in which knowledge of the prior mean and prior covariance of the true state (e.g., greenhouse gas profiles) is inadequate.

Ramanathan, Anand K.↗
DOE OSTI2026

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

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

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Adaptive Interface-PINNs (AdaI-PINNs) for inverse problems: Determining material properties for heterogeneous systems

Here, we determine spatially varying discontinuous material properties using a domain-decomposition based physics-informed neural networks (PINNs) framework named the Adaptive Interface-PINNs or AdaI-PINNs (Roy et al., 2024). We propose the use of distinct neural networks for the field variables and material properties within each material, utilizing adaptive activation functions. While the neural networks across different materials share the same weights and biases, their activation functions are uniquely tailored using a hyperparameter that influences the slope of the activation function. The proposed framework is tested on several one-dimensional and two-dimensional benchmark examples, and its performance is compared with conventional PINNs and existing domain-decomposition PINNs frameworks, namely, the Multi-domain physics-informed neural network (M-PINN), and the eXtended physics-informed neural networks (XPINNs). The results demonstrate that the proposed approach can determine randomly distributed discontinuous material properties with an L 2 error of $\mathscr{O}$ (10 -3 ) for the material property and the root-mean-square error of $\mathscr{O}$ (10 -3 ) for the primary variable while the other approaches yield errors that are approximately two orders of magnitude larger (that is, $\mathscr{O}$ (10 -1 )). Moreover, the spatial distribution of material properties obtained using the proposed framework is in close agreement with the true distribution, whereas the other approaches fare much worse. Additionally, the proposed approach is approximately 40% faster than its competitors, indicating its potential as a robust alternative for solving inverse problems in heterogeneous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of the top-quark pole mass in dileptonic $t\overline{t}$ + 1-jet events at $\sqrt{s}=13$ TeV with the ATLAS experiment

A measurement of the top-quark pole mass $m$$^{pole}_{t}$ is presented in $t\bar{t}$ events with an additional jet, $t\bar{t}$+ 1-jet, produced in pp collisions at $\sqrt{s} = 13 TeV. The data sample, recorded with the ATLAS experiment during Run 2 of the LHC, corresponds to an integrated luminosity of 140 fb −1 . Events with one electron and one muon of opposite electric charge in the final state are selected to measure the $t\bar{t}$ + 1-jet differential cross-section as a function of the inverse of the invariant mass of the $t\bar{t}$ + 1-jet system. Iterative Bayesian Unfolding is used to correct the data to enable comparison with fixed-order calculations at next-to-leading-order accuracy in the strong coupling. The process pp → $t\bar{t}$j(2 → 3), where top quarks are taken as stable particles, and the process pp → $b\bar{b}$l + vl – $\overline{ν}$j (2 → 7), which includes top-quark decays to the dilepton final state and off-shell effects, are considered. The top-quark mass is extracted using a χ 2 fit of the unfolded normalized differential cross-section distribution. The results obtained with the 2 → 3 and 2 → 7 calculations are compatible within theoretical uncertainties, providing an important consistency check.

Hadron-Hadron Scattering↗
NASA NTRS1993

The inference of mantle viscosity from an inversion of the Fennoscandian relaxation spectrum

The theory of Peltier (1976) for mantle viscosity is adopted, within the framework of nonlinear Bayesian Inference, to invert the Fennoscandian relaxation spectra derived by McConnell (1968). A set of rigorous constraints which all models for the viscosity variation beneath Fennoscandian must satisfy is derived. These constraints are used to test the plausibility of a wide class of viscosity models. It is shown that a model with a weak asthenosphere overlying an isoviscous 10 exp 21 Pa s deep mantle provides to good fit to the relaxation spectrum. This is also true of models with a thin sublithospheric low-viscosity zone overlying a two-layer deep mantle with a moderate jump in viscosity across 670 km depth, and models with a viscosity jump of between four and six across isoviscous upper and lower mantle regions.

Mitrovica, J. X.↗
NASA NTRS2021

Passive Microwave Signatures and Retrieval of High-Latitude Snowfall Over Open Oceans and Sea Ice: Insights From Coincidences of GPM and CloudSat Satellites

This article studies changes in microwave signals of oceanic snowfall in response to the formation of snow-covered sea ice using active and passive coincident data from the radar and radiometer onboard the CloudSat and the global precipitation measurement satellites. Using reanalysis data of liquid and ice water path as well as satellite retrievals of sea ice snow-cover depth, spectral regions are determined over which the snowfall signatures are likely to be obscured or falsely detected. Relying on an a priori database populated with the active–passive coincidences, a Bayesian snowfall retrieval algorithm is presented that links a k -nearest neighbor matching with the inverse Gaussian estimator used in the Goddard profiling algorithm. Without relying on any ancillary data of air temperature, the results demonstrate that over open oceans (sea ice), we can passively retrieve the CloudSat active snowfalls with a true positive rate of 92 (85%) and the root mean squared error of 0.24 (0.15) mm per h.

Sajad Vahedizade↗
NASA NTRS2016

A Computationally-Efficient Inverse Approach to Probabilistic Strain-Based Damage Diagnosis

This work presents a computationally-efficient inverse approach to probabilistic damage diagnosis. Given strain data at a limited number of measurement locations, Bayesian inference and Markov Chain Monte Carlo (MCMC) sampling are used to estimate probability distributions of the unknown location, size, and orientation of damage. Substantial computational speedup is obtained by replacing a three-dimensional finite element (FE) model with an efficient surrogate model. The approach is experimentally validated on cracked test specimens where full field strains are determined using digital image correlation (DIC). Access to full field DIC data allows for testing of different hypothetical sensor arrangements, facilitating the study of strain-based diagnosis effectiveness as the distance between damage and measurement locations increases. The ability of the framework to effectively perform both probabilistic damage localization and characterization in cracked plates is demonstrated and the impact of measurement location on uncertainty in the predictions is shown. Furthermore, the analysis time to produce these predictions is orders of magnitude less than a baseline Bayesian approach with the FE method by utilizing surrogate modeling and effective numerical sampling approaches.

Warner, James E.↗
NASA NTRS2013

Uncertainty Quantification of GEOS-5 L-band Radiative Transfer Model Parameters Using Bayesian Inference and SMOS Observations

Uncertainties in L-band (1.4 GHz) radiative transfer modeling (RTM) affect the simulation of brightness temperatures (Tb) over land and the inversion of satellite-observed Tb into soil moisture retrievals. In particular, accurate estimates of the microwave soil roughness, vegetation opacity and scattering albedo for large-scale applications are difficult to obtain from field studies and often lack an uncertainty estimate. Here, a Markov Chain Monte Carlo (MCMC) simulation method is used to determine satellite-scale estimates of RTM parameters and their posterior uncertainty by minimizing the misfit between long-term averages and standard deviations of simulated and observed Tb at a range of incidence angles, at horizontal and vertical polarization, and for morning and evening overpasses. Tb simulations are generated with the Goddard Earth Observing System (GEOS-5) and confronted with Tb observations from the Soil Moisture Ocean Salinity (SMOS) mission. The MCMC algorithm suggests that the relative uncertainty of the RTM parameter estimates is typically less than 25 of the maximum a posteriori density (MAP) parameter value. Furthermore, the actual root-mean-square-differences in long-term Tb averages and standard deviations are found consistent with the respective estimated total simulation and observation error standard deviations of m3.1K and s2.4K. It is also shown that the MAP parameter values estimated through MCMC simulation are in close agreement with those obtained with Particle Swarm Optimization (PSO).

MCMC↗
DOE OSTI2025

Bayesian Inference for the Seismic Moment Tensor Using Regional Waveforms and Teleseismic- P Polarities with a Data-Derived Distribution of Velocity Models and Source Locations

The largest source of uncertainty in any source inversion is the velocity model used in the transfer function that relates observed ground motion to the seismic moment tensor. However, standard inverse procedure often does not quantify uncertainty in the seismic moment tensor due to error in the Green’s functions from uncertain event location and Earth structure. Here, we incorporate this uncertainty into an estimation of the seismic moment tensor using a data-derived distribution of velocity models based on complementary geophysical data sets, including thickness constraints, velocity profiles, gravity data, surface-wave group velocities, and regional body-wave travel times. The data-derived distribution of velocity models is then used as a prior distribution of Green’s functions for use in Bayesian inference of an unknown seismic moment tensor using regional and teleseismic-P waveforms. The use of multiple data sets is important for gaining resolution to different components of the moment tensor. The combined likelihood is estimated using data-specific error models and the posterior of the seismic moment tensor is estimated and interpreted in terms of the most probable source type.

58 GEOSCIENCES↗