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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Automated scanning probe microscopy of combinatorial ferroelectric libraries: Gaussian-process-guided exploration and noise-aware experiment planning

Combinatorial materials libraries provide an efficient route for mapping composition–property relationships, but their broader impact depends on rapid, quantitative, and functionally relevant characterization. Scanning Probe Microscopy (SPM), including piezoresponse force microscopy (PFM), offers significant potential for quantitative, functionally relevant combi-library readouts. Here, we implement a fully automated SPM workflow for ferroelectric combinatorial libraries and benchmark Gaussian-process-based Bayesian optimization strategies for autonomous experiment planning. The workflow integrates automated probe motion, contact optimization, imaging, and dual amplitude resonance tracking-PFM spectroscopy, and uses scalarized spectroscopic observables to guide subsequent measurements. Stage motion, probe engagement, in-contact tuning, imaging, spectroscopy, and the choice of the next measurement location all proceed without human input. We demonstrate the approach on Sm-doped BiFeO 3 and Zn x Mg 1−x O libraries. By comparing vanilla Bayesian optimization with a measured-noise variant, we show that explicit treatment of local reproducibility can improve modeling of composition-dependent response when the measured variance is physically meaningful, but can also reduce robustness when variability is dominated by outliers or topographic artifacts. Furthermore, these results establish automated SPM as a bridge between combinatorial synthesis and quantitative functional characterization.

Liu, Yu [University of Tennessee, Knoxville, TN (U↗
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

Codiscovering graphical structure and functional relationships within data: A Gaussian Process framework for connecting the dots

Most problems within and beyond the scientific domain can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. These hypergraphs offer a natural platform for organizing, communicating, and processing computational knowledge. While most scientific problems can be framed as the data-driven discovery of unknown functions in a computational hypergraph whose structure is known (Type 2), many require the data-driven discovery of the structure (connectivity) of the hypergraph itself (Type 3). We introduce an interpretable Gaussian Process (GP) framework for such (Type 3) problems that does not require randomization of the data, access to or control over its sampling, or sparsity of the unknown functions in a known or learned basis. Its polynomial complexity, which contrasts sharply with the super-exponential complexity of causal inference methods, is enabled by the nonlinear ANOVA capabilities of GPs used as a sensing mechanism.

Science & Technology - Other Topics↗
NASA NTRS2022

Searching for Quasi-periodic Oscillations in Astrophysical Transients Using Gaussian Processes

Analyses of quasi-periodic oscillations(QPOs)are important to understanding the dynamic behavior in manyastrophysical objects during transient events like gamma-ray bursts, solarflares, magnetarflares, and fast radiobursts. Astrophysicists often search for QPOs with frequency-domain methods such as(Lomb–Scargle)periodograms, which generally assume power-law models plus some excess around the QPO frequency. Time-series data can alternatively be investigated directly in the time domain using Gaussian process(GP)regression.While GP regression is computationally expensive in the general case, the properties of astrophysical data andmodels allow fast likelihood strategies. Heteroscedasticity and nonstationarity in data have been shown to causebias in periodogram-based analyses. GPs can take account of these properties. Using GPs, we model QPOs as astochastic process on top of a deterministicflare shape. Using Bayesian inference, we demonstrate how to infer GPhyperparameters and assign them physical meaning, such as the QPO frequency. We also perform model selectionbetween QPOs and alternative models such as red noise and show that this can be used to reliablyfind QPOs. Thismethod is easily applicable to a variety of different astrophysical data sets. We demonstrate the use of this methodon a range of short transients: a gamma-ray burst, a magnetarflare, a magnetar giantflare, and simulated solarflare data.

Moritz Hubner↗
DOE OSTI2026

Correlation-aware binning for small-angle neutron scattering via Gaussian-process inference

Binning in small-angle neutron scattering (SANS) is typically performed empirically, with fixed parameters chosen for convenience rather than statistical optimality. Such practices often fail to balance statistical precision and spatial resolution, leading to inconsistencies across instruments and datasets. Here we establish a correlation-aware framework that determines the optimal bin width from first principles by extending the classical Freedman–Diaconis (FD) rule to account for inter-bin correlations with a Gaussian process. In this formulation, the scattering intensity is treated as a smooth stochastic field whose statistical coherence is described by a covariance matrix. Analytical expressions of errors derived from this model yield closed-form criteria that separate the total deviation into contributions from counting noise, aliasing distortion and curvature-dependent correlation effects. Expressed in reduced variables, the resulting dimensionless error surface reveals a continuous transition from the uncorrelated FD regime to the correlation-dominated limit, providing a unified description of noise suppression and resolution control. Because the formulation depends only on the profile characteristics of scattering intensity I(Q), specifically its average intensity and first- and second-order derivatives, it applies generally to any SANS measurement regardless of sample, instrument or geometry. Experimental validation using small- and ultra-small-angle neutron scattering data confirms the predicted scaling behavior, demonstrating that correlation-aware inference systematically reduces mean-squared error and enables information-efficient reproducible data reduction across materials and instruments.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
DOE OSTI2025

Enabling Robust Exoplanet Atmospheric Retrievals with Gaussian Processes

Atmospheric retrievals are essential tools for interpreting exoplanet transmission and eclipse spectra, enabling quantitative constraints on the chemical composition, aerosol properties, and thermal structure of planetary atmospheres. The James Webb Space Telescope (JWST) offers unprecedented spectral precision, resolution, and wavelength coverage, unlocking transformative insights into the formation, evolution, climate, and potential habitability of planetary systems. However, this opportunity is accompanied by challenges: modeling assumptions and unaccounted-for noise or signal sources can bias retrieval outcomes and their interpretation. To address these limitations, we introduce a Gaussian process (GP)-aided atmospheric retrieval framework that flexibly accounts for unmodeled features and correlated noise in exoplanet spectra. We validate this method on synthetic JWST observations, and show that GP-aided retrievals reduce bias in inferred abundances and better capture model–data mismatches than traditional approaches. We also introduce the concept of mean squared error to quantify the trade-off between bias and variance, arguing that this metric more accurately reflects retrieval performance than bias alone. We then reanalyze the NIRISS/SOSS JWST transmission spectrum of WASP-96 b, finding that GP-aided retrievals yield broader constraints on CO 2 and H 2 O, possibly alleviating tension between previous retrieval results and equilibrium predictions. Our GP framework provides precise and accurate constraints while highlighting regions where models fail to explain the data. As JWST matures and future facilities come online, a deeper understanding of the limitations of both data and models will be essential, and GP-enabled retrievals like the one presented here offer a principled path forward.

Rotman, Yoav [Arizona State Univ., Tempe, AZ (Unit↗
DOE OSTI2025

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer instanton method with a potential energy surface generated on-the-fly using electronic structure calculations can be computationally demanding. Here, in this work, we present a new efficient implementation of the ring polymer instanton method by combining the Line Integral Nudged Elastic Band (LI-NEB) approach with Gaussian Process Regression (GPR). We benchmarked this method on prototypical ground-state proton transfer systems, including the benchmark gas-phase hydrogen abstraction reaction H + CH 4 → H 2 + CH 3 , malonaldehyde, and Z-3-amino-propenal (aminopropenal). Our results show that this approach is an order of magnitude faster than traditional instanton algorithms while maintaining excellent agreement with their tunneling rates. This development opens the door to studying proton transfer in larger systems with improved efficiency.

chemical physics↗
NASA NTRS2019

OGLE-2017-BLG-1186: First Application of Asteroseismology and Gaussian Processes to microlensing

We present the analysis of the event OGLE-2017-BLG-1186 from the 2017 Spitzer microlensing campaign. This is a remarkable microlensing event because its source is photometrically bright and variable, which makes it possible to perform an asteroseismic analysis using ground-based data. We find that the source star is an oscillating red giant with average timescale of ∼9 d. The asteroseismic analysis also provides us source properties including the source angular size (∼27 μas) and distance (∼11.5 kpc), which are essential for inferring the properties of the lens. When fitting the light curve, we test the feasibility of Gaussian processes (GPs) in handling the correlated noise caused by the variable source. We find that the parameters from the GP model are generally more loosely constrained than those from the traditional χ(exp 2) minimization method. We note that this event is the first microlensing system for which asteroseismology and GPs have been used to account for the variable source. With both finite-source effect and microlens parallax measured, we find that the lens is likely a ∼0.045 Mʘ brown dwarf at distance ∼9.0 kpc, or a ∼0.073 Mʘ ultracool dwarf at distance ∼9.8 kpc. Combining the estimated lens properties with a Bayesian analysis using a Galactic model, we find a ∼ 35 per cent probability for the lens to be a bulge object and ∼ 65 per cent to be a background disc object.

S.-S. Li↗
DOE OSTI2025

Spatiotemporal Downscaling Model for Solar Irradiance Forecast Using Nearest-Neighbor Random Forest and Gaussian Process

Accurate solar photovoltaic (PV) capacity estimation requires high-resolution, site-specific solar irradiance data to account for localized variability. However, global datasets, such as the National Solar Radiation Database (NSRDB), provide regional averages that fail to capture the fine-scale fluctuations critical for large-scale grid integration. This limitation is particularly relevant in the context of increasing distributed energy resources (DERs) penetration, such as rooftop PV. Additionally, it is critical to the implementation of the U.S. Federal Energy Regulatory Commission (FERC) Order 2222, which facilitates DER participation in U.S. bulk power markets. To address this challenge, this study evaluates Nearest-Neighbor Random Forest (NNRF) and Nearest-Neighbor Gaussian Process (NNGP) models for spatiotemporal downscaling of global solar irradiance data. By leveraging historical irradiance and meteorological data, these models incorporate spatial, temporal, and feature-based correlations to enhance local irradiance predictions. The NNRF model, a machine-learning approach, prioritizes computational efficiency and predictive accuracy, while the NNGP model offers a level of interpretability and prediction uncertainty by numerically quantifying correlations and dependencies in the data. Model validation was conducted using day-ahead predictions. The results showed that the average Goodness of Fit (GoF) of the NNRF model of 90.61% across all eight sites outperformed the GoF of the NNGP of 85.88%. Additionally, the computational speed of NNRF was 2.5 times faster than the NNGP. Finally, the NNGP displayed polynomial scaling while the NNRF scaled linearly with increasing number of nearest neighbors. Additional validation of the model on five sites in Puerto Rico further confirmed the superiority of the NNRF model over the NNGP model. These findings highlight the robustness and computational efficiency of NNRF for large-scale solar irradiance downscaling, making it a strong candidate for improving PV capacity estimation and real-time electricity market integration for DERs.

Asiedu, Shadrack (ORCID:0009000646004826)↗
NASA NTRS1976

Neural pulse frequency modulation of an exponentially correlated Gaussian process

The effect of NPFM (Neural Pulse Frequency Modulation) on a stationary Gaussian input, namely an exponentially correlated Gaussian input, is investigated with special emphasis on the determination of the average number of pulses in unit time, known also as the average frequency of pulse occurrence. For some classes of stationary input processes where the formulation of the appropriate multidimensional Markov diffusion model of the input-plus-NPFM system is possible, the average impulse frequency may be obtained by a generalization of the approach adopted. The results are approximate and numerical, but are in close agreement with Monte Carlo computer simulation results.

Hutchinson, C. E.↗
NASA NTRS2009

A State-Space Approach to Optimal Level-Crossing Prediction for Linear Gaussian Processes

In many complex engineered systems, the ability to give an alarm prior to impending critical events is of great importance. These critical events may have varying degrees of severity, and in fact they may occur during normal system operation. In this article, we investigate approximations to theoretically optimal methods of designing alarm systems for the prediction of level-crossings by a zero-mean stationary linear dynamic system driven by Gaussian noise. An optimal alarm system is designed to elicit the fewest false alarms for a fixed detection probability. This work introduces the use of Kalman filtering in tandem with the optimal level-crossing problem. It is shown that there is a negligible loss in overall accuracy when using approximations to the theoretically optimal predictor, at the advantage of greatly reduced computational complexity. I

Martin, Rodney Alexander↗