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DOE OSTI2026

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

An Empirical Assessment of the MODIS Land Cover Dynamics and TIMESAT Land Surface Phenology Algorithms

Observations of vegetation phenology at regional-to-global scales provide important information regarding seasonal variation in the fluxes of energy, carbon, and water between the biosphere and the atmosphere. Numerous algorithms have been developed to estimate phenological transition dates using time series of remotely sensed spectral vegetation indices. A key challenge, however, is that different algorithms provide inconsistent results. This study provides a comprehensive comparison of start of season (SOS) and end of season (EOS) phenological transition dates estimated from 500 m MODIS data based on two widely used sources of such data: the TIMESAT program and the MODIS Global Land Cover Dynamics (MLCD) product. Specifically, we evaluate the impact of land cover class, criteria used to identify SOS and EOS, and fitting algorithm (local versus global) on the transition dates estimated from time series of MODIS enhanced vegetation index (EVI). Satellite-derived transition dates from each source are compared against each other and against SOS and EOS dates estimated from PhenoCams distributed across the Northeastern United States and Canada. Our results show that TIMESAT and MLCD SOS transition dates are generally highly correlated (r = 0.51-0.97), except in Central Canada where correlation coefficients are as low as 0.25. Relative to SOS, EOS comparison shows lower agreement and higher magnitude of deviations. SOS and EOS dates are impacted by noise arising from snow and cloud contamination, and there is low agreement among results from TIMESAT, the MLCD product, and PhenoCams in vegetation types with low seasonal EVI amplitude or with irregular EVI time series. In deciduous forests, SOS dates from the MLCD product and TIMESAT agree closely with SOS dates from PhenoCams, with correlations as high as 0.76. Overall, our results suggest that TIMESAT is well-suited for local-to-regional scale studies because of its ability to tune algorithm parameters, which makes it more flexible than the MLCD product. At large spatial scales, where local tuning is not feasible, the MLCD product provides a readily available data set based on a globally consistent approach that provides SOS and EOS dates that are comparable to results from TIMESAT.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Visual Orbits of Spectroscopic Binaries with the CHARA Array. I. HD 224355

We present the visual orbit of the double-lined spectroscopic binary HD 224355 from interferometric observations with the CHARA Array, as well as an updated spectroscopic analysis using echelle spectra from the Apache Point Observatory 3.5 m telescope. By combining the visual and spectroscopic orbital solutions, we find the binary components to have masses of M 1 = 1.626 ± 0.005M ⊙ and M 2 = 1.608 ± 0.005M ⊙ , and a distance of d = 63.98 ± 0.26 pc. Using the distance and the component angular diameters found by fitting spectrophotometry from the literature to spectral energy distribution models, we estimate the stellar radii to be R 1 = 2.65 ± 0.21R ⊙ and R 2 = 2.47 ± 0.23R ⊙ . We then compare these observed fundamental parameters to the predictions of stellar evolution models, finding that both components are evolved toward the end of the main sequence with an estimated age of 1.9 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

RELICS: High-resolution Constraints on the Inner Mass Distribution of the z = 0.83 Merging Cluster RXJ0152.7-1357 from Strong Lensing

Strong gravitational lensing (SL) is a powerful means of mapping the distribution of dark matter. Here, we perform an SL analysis of the prominent X-ray cluster RXJ0152.7-1357 ( z = 0.83, also known as CL0152.7-1357) in Hubble Space Telescope images, taken in the framework of the Reionization Lensing Cluster Survey (RELICS). On top of a previously known z = 3.93 galaxy multiply imaged by RXJ0152.7-1357, for which we observe an additional multiple image, guided by a light-traces-mass approach, we identify seven new sets of multiply imaged background sources lensed by this cluster, spanning the redshift range [1.79–3.93]. A total of 25 multiple images are seen over a small area of ~0.4 arcmin 2 , enabling us to put relatively high-resolution constraints on the inner matter distribution. Although modestly massive, the high degree of substructure, together with its very elongated shape, makes RXJ0152.7-1357 a very efficient lens for its size. This cluster also comprises the third-largest sample of z ~ 6–7 candidates in the RELICS survey. Lastly, we present a comparison of our resulting mass distribution and magnification estimates with those from a Lenstool model. These models are made publicly available through the Mikulski Archive for Space Telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Entanglement swapping systems toward a quantum internet

We demonstrate conditional entanglement swapping, i.e. teleportation of entanglement, between time-bin qubits at the telecommunication wavelength of 1536.4 nm with high fidelity of 87%. Our system is deployable, utilizing modular, off-the-shelf, fiber-coupled, and electrically controlled components such as electro-optic modulators. It leverages the precise timing resolution of superconducting nanowire detectors, which are controlled and read out via a custom developed graphical user interface. The swapping process is described, interpreted, and guided using characteristic function-based analytical modeling that accounts for realistic imperfections. Our system supports quantum networking protocols, including source-independent quantum key distribution, with an estimated secret key rate of approximately 0.5 bits per sifted bit.

Davis, Samantha I. [Caltech] (ORCID:00000001999481↗

DOE OSTI2021

Life Cycle Emissions Factors for Electricity Generation Technologies

This dataset consists of a table containing the distribution of literature estimates of greenhouse gas emissions for the following electricity generation and storage technologies: biopower, coal, concentrating solar power, geothermal, hydrogen storage, hydropower, lithium-ion battery storage, natural gas, nuclear, ocean, oil, photovoltaic, pumped-storage hydropower, and wind. Quartile estimates of life cycle emissions factors in units of grams of carbon dioxide equivalent per kilowatt hour of generation (g CO2e/kWh) are provided for the following life cycle stages: one-time upstream, ongoing combustion, ongoing non-combustion, one-time downstream, and total. Literature estimates were compiled by the LCA Harmonization study and subsequent updates, as detailed in the factsheet which accompanies this dataset, https://www.nlr.gov/docs/fy21osti/80580.pdf .

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Quantitative Holdup Determinations Using Coded-Aperture Gamma-Ray Imaging

Passive gamma-ray imaging can be used to create images of distributed nuclear materials. Inherently quantitative, the images provide a means to directly determine the amount of nuclear material in the imager’s field of view. However, to take advantage of quantitative imaging, one must correct for changes to the imager’s efficiency across the image. This paper presents work on detailed calibration of a coded-aperture imager based on a portable, mechanically cooled, high-purity germanium detector. This enables the use of gamma-ray imaging as a tool to determine nuclear holdup. By applying the calibrations to images of small amounts of distributed 235U, quantity estimates within a few percent of the actual amounts present were obtained, validating the approach.

Ziock, Klaus-Peter↗

DOE OSTI2021

Gauge-invariant TMD factorization for Drell-Yan hadronic tensor at small x

The Drell-Yan hadronic tensor for electromagnetic (EM) current in the Sudakov region s?Q2?q2? is obtained with 1Q2 accuracy. In the leading order in Nc the higher-twist quark-quark-gluon TMDs reduce to leading-twist TMDs due to QCD equation of motion. The resulting tensor for unpolarized hadrons is EM gauge-invariant and depends on two leading-twist TMDs: f1 responsible for total DY cross section, and Boer-Mulders function h?1. The order-of-magnitude estimates of angular distributions for DY process seem to agree with LHC results at corresponding kinematics.

Balitsky, Ian↗

DOE OSTI2020

Experimental Study on the Transfer of Cs, Sr, Pu and Water in Concrete for the Estimation of Contamination - 20085

As part of the 'Nuclear Energy Science and Technology and Human Resources Development project- through concentrating wisdom-by MEXT' in Japan, the major results from the second year of a project on the analysis of radionuclide contamination mechanisms of concrete and the estimation of contamination distribution at the Fukushima Daiichi nuclear power station active during 2018-2020 are presented. The transfer of Cs, Sr, Pu, and water through concrete was studied experimentally. In a saturated condition, the clay did not affect the transfer and Cs penetrated much faster than Sr. In the dried condition, clay retarded Cs transfer. Carbonation of the concrete retarded the transfer of Cs and Sr. Pu was expected to be precipitated immediately in a high pH condition of concrete. Water suction depends on the temperature. Further, the detailed mechanism was analyzed by {sup 1}H-NMR. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

The impact of spectroscopic incompleteness in direct calibration of redshift distributions for weak lensing surveys

ABSTRACT Obtaining accurate distributions of galaxy redshifts is a critical aspect of weak lensing cosmology experiments. One of the methods used to estimate and validate redshift distributions is to apply weights to a spectroscopic sample, so that their weighted photometry distribution matches the target sample. In this work, we estimate the selection bias in redshift that is introduced in this procedure. We do so by simulating the process of assembling a spectroscopic sample (including observer-assigned confidence flags) and highlight the impacts of spectroscopic target selection and redshift failures. We use the first year (Y1) weak lensing analysis in Dark Energy Survey (DES) as an example data set but the implications generalize to all similar weak lensing surveys. We find that using colour cuts that are not available to the weak lensing galaxies can introduce biases of up to Δz ∼ 0.04 in the weighted mean redshift of different redshift intervals (Δz ∼ 0.015 in the case most relevant to DES). To assess the impact of incompleteness in spectroscopic samples, we select only objects with high observer-defined confidence flags and compare the weighted mean redshift with the true mean. We find that the mean redshift of the DES Y1 weak lensing sample is typically biased at the Δz = 0.005−0.05 level after the weighting is applied. The bias we uncover can have either sign, depending on the samples and redshift interval considered. For the highest redshift bin, the bias is larger than the uncertainties in the other DES Y1 redshift calibration methods, justifying the decision of not using this method for the redshift estimations. We discuss several methods to mitigate this bias.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Estimating PV power from aggregate power measurements within the distribution grid

The increased integration of photovoltaic (PV) systems in distribution grids reduces visibility and situational awareness for utilities because the PV systems' power production is usually not monitored by them. To address this problem, a method called Contextually Supervised Source Separation (CSSS) has been recently adapted for real-time estimation of aggregate PV active power generation from aggregate net active and reactive power measurements at a point in a radially configured distribution grid (e.g., substation). In its original version, PV disaggregation is formulated as an optimization problem that fits linear regression models for the aggregate PV active power generation and true substation active power load. This paper extends the previous work by adding regularization terms in the objective function to capture additional contextual information such as smoothness, by adding new constraints, by introducing new regressors such as ambient temperature, and by investigating the use of time-varying regressors. Furthermore, we perform extensive parametric analysis to study tuning of the objective function weighting factors in a way that maximizes performance and robustness. The proposed PV disaggregation method can be applied to networks with either a single PV system (e.g., megawatt scale) or many distributed ones (e.g., residential scale) connected downstream of the substation. Simulation studies with real field recorded data show that the enhancements of the proposed method reduce disaggregation error by 58% in winter and 35% in summer compared to previous CSSS-based work. When compared against a commonly used transposition model based approach, the reduction in disaggregation error is more pronounced (78% reduction in winter and 45% in summer). Additional simulations indicate that the proposed algorithm is also applicable for PV systems with time-varying power factors. In conclusion, overall, our results show that—with appropriate modeling and tuning—it is possible to accurately estimate the aggregated PV active power generation of a distribution feeder with minimal or no additional sensor deployment.

14 SOLAR ENERGY↗

DOE OSTI2022

Delensing the CMB with the cosmic infrared background: the impact of foregrounds

ABSTRACT The most promising avenue for detecting primordial gravitational waves from cosmic inflation is through measurements of degree-scale cosmic microwave background (CMB) B-mode polarization. This approach must face the challenge posed by gravitational lensing of the CMB, which obscures the signal of interest. Fortunately, the lensing effects can be partially removed by combining high-resolution E-mode measurements with an estimate of the projected matter distribution. For near-future experiments, the best estimate of the latter will arise from co-adding internal reconstructions (derived from the CMB itself) with external tracers such as the cosmic infrared background (CIB). In this work, we characterize how foregrounds impact the delensing procedure when CIB intensity, I, is used as the matter tracer. We find that higher point functions of the CIB and Galactic dust such as 〈BEI〉c and 〈EIEI〉c can, in principle, bias the power spectrum of delensed B-modes. To quantify these, we first estimate the dust residuals in currently available CIB maps and upcoming, foreground-cleaned Simons Observatory CMB data. Then, using non-Gaussian simulations of Galactic dust – extrapolated to the relevant frequencies, assuming the spectral index of polarized dust emission to be fixed at the value determined by Planck – we show that the bias to any primordial signal is small compared to statistical errors for ground-based experiments, but might be significant for space-based experiments probing very large angular scales. However, mitigation techniques based on multifrequency cleaning appear to be very effective. We also show, by means of an analytical model, that the bias arising from the higher point functions of the CIB itself ought to be negligible.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Mapping Soil Cation‐Exchange Capacity using Bayesian Modeling and Proximal Sensors at the Field Scale

Core Ideas A Bayesian inference approach (INLA‐SPDE) was used to map topsoil and subsoil CEC. DEM, gamma‐ray spectrometer and EM induction data were combined to map CEC. Posterior marginal distributions of the model parameters and responses were estimated. Gamma‐ray data performed best in the topsoil, followed by DUALEM421S and elevation. Elevation data performed best in the subsoil, followed by gamma‐ray and DUALEM421S. Cation exchange capacity (CEC) affects soil fertility, acidity, and structural resilience. This is particularly the case in sugarcane growing areas of Australia because the soil there is sandy (>60%), strongly acidic (pH < 5.5), and strongly sodic (exchangeable sodium percentage [ESP] > 15%). Unfortunately, obtaining information on CEC at the field extent is time‐consuming and expensive. Here, we used a digital soil mapping approach to add value to limited (40) topsoil (0–0.3 m) and subsoil (0.6–0.9 m) CEC information. We first collected proximally sensed ancillary data from three sources, including a digital elevation model (DEM), γ‐ray (γ‐ray) spectrometer (RS700) and electromagnetic (EM) induction instruments. We then use a Bayesian inference approach (Integrated Nested Laplace Approximation with Stochastic Partial Differential Equation, INLA‐SPDE) implemented in R software to model the CEC and ancillary data. Accuracy (RMSE), bias (ME), and concordance (Lin's) of models were also generated from the different sources of ancillary data, either in combination or alone. We concluded, overall, that the INLA–SPDE approach could provide estimations of the posterior marginal distributions of the model parameters as well as the model responses as reported by other researchers. We also concluded that using the ancillary data sources in combination was most accurate (e.g., RMSE = 0.72) to predict CEC, least biased (e.g., ME = 0.07) and had the highest concordance (e.g., Lin's = 0.69) in both the topsoil and subsoil than using the ancillary data alone. The best ancillary data, when used alone for mapping CEC in the topsoil, was γ‐ray spectrometry, followed by EM data and elevation. For subsoil CEC, it was elevation, followed by γ‐ray spectrometry and then soil electrical conductivity (EC a ) data. The maps of the credibility interval (CI) indicated that better predictions were achieved in the topsoil and indicated where improvements in prediction could be achieved in the subsoil.

Li, Nan↗

DOE OSTI2025

Revisiting Source Convergence Diagnostics in the KENO Monte Carlo Neutron Transport Codes [Abstract]

Monte Carlo criticality transport codes, which rely on the power iteration procedure, are a fundamental tool for nuclear criticality safety practitioners in assessing the neutron multiplication factor (k eff ) for problems involving fissile material. In these calculations, ensuring the convergence of both the fission source distributions and the k eff estimate for accurate results is crucial. However, a converged k eff estimate does not necessarily mean the fission source distribution is also converged because the fission source and flux distribution may continue to evolve even after k eff convergence. Therefore, most Monte Carlo transport criticality codes now offer various diagnostic tests to assess fission source convergence in addition to the k eff convergence by analyzing the trends of these quantities over multiple generations.

AZURE↗

DOE OSTI2020

Constraining the Milky Way Mass Profile with Phase-space Distribution of Satellite Galaxies

We estimate the Milky Way (MW) halo properties using satellite kinematic data including the latest measurements from Gaia DR2. With a simulation-based 6D phase-space distribution function (DF) of satellite kinematics, we can infer halo properties efficiently and without bias, and handle the selection function and measurement errors rigorously in the Bayesian framework. Applying our DF from the EAGLE simulation to 28 satellites, we obtain an MW halo mass of $M={1.23}_{-0.18}^{+0.21}\times {10}^{12}{M}_{\odot }$ and a concentration of $c={9.4}_{-2.1}^{+2.8}$ with the prior based on the M–c relation. The inferred mass profile is consistent with previous measurements but with better precision and reliability due to the improved methodology and data. Potential improvement is illustrated by combining satellite data and stellar rotation curves. Using our EAGLE DF and best-fit MW potential, we provide much more precise estimates of the kinematics for those satellites with uncertain measurements. Compared to the EAGLE DF, which matches the observed satellite kinematics very well, the DF from the semi-analytical model based on the dark-matter-only simulation Millennium II (SAM-MII) over-represents satellites with small radii and velocities. We attribute this difference to less disruption of satellites with small pericenter distances in the SAM-MII simulation. Finally, by varying the disruption rate of such satellites in this simulation, we estimate a ~5% scatter in the inferred MW halo mass among hydrodynamics-based simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Combining a land surface model with groundwater model calibration to assess the impacts of groundwater pumping in a mountainous desert basin

The quantification of recharge and trans-valley underflow is needed in arid regions to estimate the impacts of new water withdrawals on the water table. However, for mountainous desert areas, such estimates are highly challenging, due to data scarcity, heterogeneous soils, and long residence times. Conventional assessment employs isolated groundwater models configured with simplified uniform estimates of recharge. Here, we employed a data-constrained surface-subsurface process model to provide an ensemble of spatially distributed recharge and underflow estimates using perturbed parameters. Then, the Model-Independent Parameter Estimation and Uncertainty Quantification (PEST) package was used to calibrate the aquifer hydraulic conductivity field in MODFLOW for this ensemble and reject implausible recharge values. This novel dual-model approach, broadly applicable to mountainous arid regions, was designed to maximally exploit available data sources. It can assimilate groundwater head observations, reject unrealistic parameters, and narrow the range of estimated drawdowns due to pumping. We applied this approach to the Chuckwalla basin in California, USA to determine natural recharge. Simulated recharge concentrates along alluvial fans at the mountain fronts and ephemeral washes where run-off water infiltrates. If an evenly distributed recharge was employed as in conventional studies, it would result in regional biases in estimated drawdown and larger uncertainty bounds. Here, we also note that the speed of groundwater recovery does not guarantee sustainability: heavy pumping induces large hydraulic gradients that initially recover quickly when pumping is halted, but the system may not ultimately recover to pre-pumping levels.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Predictive and Cooperative Voltage Control with Probabilistic Load and Solar Generation Forecasting

This paper proposes predictive cooperative voltage control method in a power system with high penetration of photovoltaic (PV) units. Cooperative distributed control of the reactive power output of PV inverters is coordinated with operation of voltage regulators (VRs) to maintain system voltages within an appropriate bandwidth. Probabilistic forecasting of the solar power generation and the loads is applied to estimate voltage changes which, in turn, are used to set the VR tap positions for preventing large voltage fluctuations with the lowest risk considering the voltage distribution estimation. The fine tuning of voltage adjustment is achieved by cooperative control of PV inverters to maintain a uniform voltage profile across the system. The proposed method is tested on the modified IEEE 123-node test feeder with high PV penetration using real insolation data and with constant loads replaced by several different load profiles. Simulation results demonstrate the effectiveness of the coordinated approach for voltage control with cooperative PV and predictive VR controls taking into account probabilistic load and solar power forecasts.

Cooperative Control↗

DOE OSTI2021

Dark Energy Survey Y3 results: blending shear and redshift biases in image simulations

ABSTRACT As the statistical power of galaxy weak lensing reaches per cent level precision, large, realistic, and robust simulations are required to calibrate observational systematics, especially given the increased importance of object blending as survey depths increase. To capture the coupled effects of blending in both shear and photometric redshift calibration, we define the effective redshift distribution for lensing, nγ(z), and describe how to estimate it using image simulations. We use an extensive suite of tailored image simulations to characterize the performance of the shear estimation pipeline applied to the Dark Energy Survey (DES) Year 3 data set. We describe the multiband, multi-epoch simulations, and demonstrate their high level of realism through comparisons to the real DES data. We isolate the effects that generate shear calibration biases by running variations on our fiducial simulation, and find that blending-related effects are the dominant contribution to the mean multiplicative bias of approximately $-2{{\ \rm per\ cent}}$. By generating simulations with input shear signals that vary with redshift, we calibrate biases in our estimation of the effective redshift distribution, and demonstrate the importance of this approach when blending is present. We provide corrected effective redshift distributions that incorporate statistical and systematic uncertainties, ready for use in DES Year 3 weak lensing analyses.

79 ASTRONOMY AND ASTROPHYSICS↗