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DOE OSTI2025

Nonlinear Ensemble Filtering with Diffusion Models: Application to the Surface Quasigeostrophic Dynamics

The intersection between classical data assimilation methods and novel machine learning techniques has attracted significant interest in recent years. Here, we explore another promising solution in which diffusion models are used to formulate a robust nonlinear ensemble filter for sequential data assimilation. Unlike standard machine learning methods, the proposed ensemble score filter (EnSF) is completely training free and can efficiently generate a set of analysis ensemble members. Here, in this study, we apply the EnSF to a surface quasigeostrophic model and compare its performance against the popular local ensemble transform Kalman filter (LETKF), which makes Gaussian assumptions in the analysis step. Numerical tests demonstrate that EnSF maintains stable performance in the absence of localization and for a variety of experimental settings. We find that while LETKF maintains optimal performance in the case of linear observations of the entire state and a perfect model, EnSF shows improvements over LETKF when nonlinear observations are assimilated and the system is subject to unexpected model errors. A spectral decomposition of the analysis results in this nonlinear observation regime shows that the largest improvements over LETKF occur at large scales (small wavenumbers), where LETKF lacks sufficient ensemble spread. Overall, this initial application of EnSF to a geophysical model of intermediate complexity motivates further development of the algorithm for more realistic problems.

Artificial intelligence↗

DOE OSTI2023

Tools for analysis of optimization models

The software is code for analyzing, debugging, and solving optimization models. The code implements several algorithms and provides convenient APIs to apply these algorithms to optimization models. The algorithms are primarily based on graph theory. They compute well-known partitions of graphs, and use these partitions to provide the user information about their optimization model, including diagnosing certain types of structural modeling errors. Some algorithms may be used as a subroutine to solve an optimization problem, and may call an optimization solver to facilitate this. Well-known linear algebra routines are called to provide further diagnostics. The software contains no data and no models other than toy models used for testing.

Parker, Robert↗

DOE OSTI2023

Stochastic Framework for Optimal Control of Planetary Reentry Trajectories Under Multilevel Uncertainties

We present a novel stochastic optimal control framework that accounts for various types of uncertainties, with application to reentry trajectory planning. The formulation of the optimal trajectory control problem is presented in the context of an indirect method where a functional objective associated with the terminal vehicle speed is to be minimized. Uncertain input parameters in the optimal trajectory control model, including aerodynamic parameters and initial and terminal conditions, are modeled as aleatory random variables, while the statistical parameters of these aleatory distributions are themselves random variables. The parametric and model uncertainties are simultaneously propagated through an extended polynomial chaos expansion (EPCE) formalism. Several metrics are described to evaluate response statistics and presented as insightful tools for robust decision making. Specifically, the response probability density function (PDF) reflecting influence of both epistemic and aleatory uncertainties is obtained. By sampling over the random variables representing model error, an ensemble of response PDFs is generated and the associated failure probability is estimated as a random variable with its own polynomial chaos expansion. Besides, the sensitivity index functions of response PDF with respect to the statistical parameters are evaluated. Coupling parametric and model uncertainties within the EPCE framework leads to a robust and efficient paradigm for multilevel uncertainty propagation and PDF characterization in general optimal control problems.

Engineering↗

DOE OSTI2021

Scalable Programming Workflows for Validation of Quantum Computers

Hybrid quantum-classical workflows have become standard methods for executing variational algorithms and other quantum simulation techniques, which are key applications for noisy intermediate scale quantum (NISQ) computers. Validating these simulations is an important task which helps gauge the progress of quantum computer development, and classical simulation can serve as a tool to this end. Both exact and more scalable approximate methods with quantifiable error bounds can be used in validation tasks where the applicable metrics include the distance from a calculable ground truth, the quality of an error model fit to data, etc. Here we present a library extension that includes methods for validation of quantum simulations based on scalable hybrid workflows executable on high performance computers. We provide examples that use approximate methods based on tensor networks and stabilizer simulators to bound the error of quantum simulations on NISQ hardware.

Nguyen, Thien↗

DOE OSTI2025

Joint state-parameter estimation for the reduced fracture model via the united filter

Here, in this paper, we introduce an effective United Filter method for jointly estimating the solution state and physical parameters in flow and transport problems within fractured porous media. Fluid flow and transport in fractured porous media are critical in subsurface hydrology, geophysics, and reservoir geomechanics. Reduced fracture models, which represent fractures as lower-dimensional interfaces, enable efficient multi-scale simulations. However, reduced fracture models also face accuracy challenges due to modeling errors and uncertainties in physical parameters such as permeability and fracture geometry. To address these challenges, we propose a United Filter method, which integrates the Ensemble Score Filter (EnSF) for state estimation with the Direct Filter for parameter estimation. EnSF, based on a score-based diffusion model framework, produces ensemble representations of the state distribution without deep learning. Meanwhile, the Direct Filter, a recursive Bayesian inference method, estimates parameters directly from state observations. The United Filter combines these methods iteratively: EnSF estimates are used to refine parameter values, which are then fed back to improve state estimation. Numerical experiments demonstrate that the United Filter method surpasses the state-of-the-art Augmented Ensemble Kalman Filter, delivering more accurate state and parameter estimation for reduced fracture models. This framework also provides a robust and efficient solution for PDE-constrained inverse problems with uncertainties and sparse observations.

Bayesian inference↗

DOE OSTI2024

Geophysical and Environmental Monitoring Data, and Subsurface Flow Modelling Results for Chicken Bone Meadow, Mt. Snodgrass, Crested Butte, CO

This dataset includes geoelectrical monitoring data acquired between October 2021 and November 2022, soil moisture and temperature data, groundwater data obtained from borehole SNIB covering the period from June 2021 to September 2022, and hydrological modelling results. The data were acquired to investigate how variations in bedrock type and topography, and vegetation cover control subsurface flow dynamics. To provide insights into the subsurface flow dynamics and their controls, a monitoring transect was installed at the Chicken Bone Meadow, Mt. Snodgrass, Crested Butte, CO, measuring the spatio-temporal variations of soil moisture, soil and snow temperature, subsurface electrical resistivity variations, and groundwater dynamics. Field data are organized in a folder structure, with Electrical Resistivity Tomography (ERT) data being provided as one file per measurement, and data of the soil moisture and temperature sensors being provided as text files covering the entire monitoring period. The ‘Locations.csv’ file contains the location of all sensors, given in NAD83 – UTM Zone 13N. ERT monitoring data has been processed to filter data based on reciprocal errors (data with errors > 30% were removed), a linear error model was fitted to each survey, and to ensure a constant set of measurements for time-lapse inversion, filtered data were interpolated and assigned a 100% measurement error. Soil moisture and temperature data were acquired at 15 min intervals, and averaged to provide 1h data. Weather data and borehole data (groundwater depth, conductivity and temperature) were acquired at 30 min intervals, and are provided as daily measurements; all measurements are averaged, except of precipitation values, which are given as daily accumulation. The hydrological model was set up along the ERT monitoring transect, and net infiltration was used as surface boundary condition and derived from the weather data. Four different results are provided, (1) results for a parameterization using hydraulic permeability and porosity as derived from the ERT data through petrophysical relationships, and (2) three simplified model results, using 1 to 3 geological layers above the bedrock. Modelling was performed using PFLOTRAN, and for each model the PFLOTRAN input files are provided. The result files include weekly hydrological modelling results (e.g., saturation, velocities, pressures), as well as the model parameterization. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Time-Varying Output Delay Compensation-A Model-Free Approach and its Application on Cooperative On-Ramp Merging

This paper presents a model-free approach to compensate for time-varying output delay in networked control systems. The proposed architecture combines a model-free observer and the Smith predictor. The model-free observer estimates the current state while handling modeling errors and uncertainties of the system. The Smith predictor moves the effect of time delay outside the control closed-loop using the estimated delayed output and the actual output of the plant. The proposed method is applied to a cooperative on-ramp merging problem. First, an ultra-local model predictive control is implemented to provide a computationally efficient online speed planner agnostic to the vehicle dynamics. After that, a model-free observer is designed to estimate the current state. Finally, the proposed architecture is tested against a time-varying output delay with an upper bound of 200 milliseconds. The results demonstrate the effectiveness of the proposed method with improved tracking of intervehicle distance.

Waleed khan, Muhammad [The University of Texas at ↗

DOE OSTI2024

Validating Irradiance Models for High-Latitude Vertical Bifacial Photovoltaic Systems

Bifacial photovoltaic systems oriented vertically facing east-west are an emerging design, targeting production in morning and afternoon hours and providing competitive annual energy yield to traditional south-tilted modules for high latitude locations. The accuracy of existing bifacial PV models when modules are oriented vertically has yet to be examined in detail. Here, we compare four bifacial PV irradiance models in ~150 locations between 15-80 degrees N on the utility-scale, finding higher inter-model deviations for vertical PV systems than south-tilted across all latitudes less than 75 degrees N. We validate model-predicted irradiance with test-site data collected in Golden, Colorado and Fairbanks, Alaska for E-W vertical and south-tilted arrays. View factor models agree with E-W vertical test-site data in Golden with RMSE=15%. Modelling error increases for the Alaskan test-site to RMSE values between 21-30%, driven in part by high albedo measurement uncertainty during snowy months.

bifacial↗

DOE OSTI2024

Power generation forecasting for solar plants based on Dynamic Bayesian networks by fusing multi-source information

A Dynamic Bayesian network (DBN) model for solar power generation forecasting in solar plants is proposed in this paper. The key idea is to fuse sensor data, operational indicators, meteorological data, lagged output power information, and model errors for more accurate short-term (e.g., hours) and mid-term (e.g., days to weeks) power generation forecasting. The proposed DBN augments automated data-driven structure learning with expert knowledge encoding using continuous and categorical data given constraints to represent causal relationships within a solar inverter system. Additionally, an error compensation mechanism is proposed to capture temporal fluctuation. The effectiveness of the DBN on solar power generation forecasting was evaluated by rolling window analysis with one-year testing data collected from a local solar plant. The proposed DBN is compared with four state-of-art methods including support-vector regression (SVR), k-nearest neighbors (kNN), artificial neural network (ANN), and long short-term memory (LSTM) models. The result show that the proposed DBN achieves better accuracy in general, and it is not as data-hungry as some neural network-based models. The proposed DBN is also shown to have robust and consistent forecasting power with different forecasting horizons. The accuracy is 92% - 95% from one hour to one week ahead forecasting.

14 SOLAR ENERGY↗

DOE OSTI2024

Mesoscale Convective Systems Represented in High Resolution E3SMv2 and Impact of New Cloud and Convection Parameterizations

Mesoscale convective systems (MCSs) play an important role in modulating the global hydrological cycle, general circulation, and radiative energy budget. In this study, we evaluate MCS simulations in the second version of U.S. Department of Energy (DOE) Energy Exascale Earth System Model (E3SMv2). E3SMv2 atmosphere model (EAMv2) is run at the uniform 0.25? horizontal resolution. We track MCSs consistently in the model and observations using the PyFLEXTRKR algorithm, which defines MCS based on both cloud-top brightness temperature (Tb) and surface precipitation. Results from using Tb only to define MCS, commonly used in previous studies, are also discussed. Furthermore, sensitivity experiments are performed to examine the impact of new cloud and convection parameterizations developed for EAMv3 on simulated MCSs. Our results show that EAMv2 simulated MCS precipitation is largely underestimated in the tropics and contiguous United States. This is mainly attributed to the underestimated precipitation intensity in EAMv2. In contrast, the simulated MCS frequency becomes more comparable to observations if MCSs are defined only based on cloud-top Tb. The Tb-based MCS tracking method, however, includes many cloud systems with very weak precipitation which conflicts with the MCS definition. This result illustrates the importance of accounting for precipitation in evaluating simulated MCSs. We also find that the new physics parameterizations help increase the relative contribution of convective precipitation to total precipitation in the tropics, but the simulated MCS properties are generally not improved. This suggests that simulating MCSs will remain a challenge for the next version of E3SM.

Zhang, Meng↗

DOE OSTI2023

Improving the Representation of Hydropower in Production Cost Models

One of the challenges of a high-renewable, low-carbon system is that grid operators will no longer be able to count on fossil-fired generation should wind miss its forecast or modeling errors create shortage issues, and this change has operational and reliability implications that affect variable renewable energy integration. Hydropower can help in that it can provide many of the services that have been traditionally provided by fossil generation. However, getting the most from hydropower can be challenging in that its capabilities vary with time and are affected by other water users' needs, two complexities that are not well represented in most of today's production cost models (PCMs). This work is an early step in addressing these gaps and making the most of hydropower's capabilities.

cost model↗

DOE OSTI2023

Ground vehicle lane-keeping assistance system via differential flatness output feedback control and algebraic derivative estimation

Vehicle run-off-road is one of the most frequent and fatal traffic accidents in the United States. Various lane-keeping assistance (LKA) systems have been developed in the last decade to help drivers stay on the road. Most of them are built upon linear driver–vehicle–road (DVR) models and treat road curvature as a disturbance. Albeit effective, their control performance would degrade if road curvature varies rapidly. Here, this paper proposes a novel nonlinear DVR model by integrating a driver steering model into vehicle–road kinematics, which explicitly considers road curvature. Particularly, this nonlinear DVR system has been proven to be differentially flat, and a flatness-based LKA system is designed. Additionally, Model-Free Control is introduced to compensate for system modeling errors. Hardware-in-the-loop simulations and diver-in-the-loop experiments validate the proposed control framework and demonstrate the performance enhancement with respect to a representative linear robust LKA system.

42 ENGINEERING↗

DOE OSTI2022

Evaluation of CMIP6 GCMs Over the CONUS for Downscaling Studies

Despite the necessity of Global Climate Models (GCMs) sub-selection in downscaling studies, an objective approach for their selection is currently lacking. Building on the previously established concepts in GCMs evaluation frameworks, we develop a weighted averaging technique to remove the redundancy in the evaluation criteria and rank 37 GCMs from the sixth phase of the Coupled Models Intercomparison Project over the contiguous United States. GCMs are rated based on their average performance across 66 evaluation measures in the historical period (1981–2014) after each metric is weighted between zero and one, depending on its uniqueness. The robustness of the outcome is tested by repeating the process with the empirical orthogonal function analysis in which each GCM is ranked based on its sum of distances from the reference in the principal component space. The two methodologies work in contrasting ways to remove the metrics redundancy but eventually develop similar GCMs rankings. A disparity in GCMs' behavior related to their sensitivity to the size of the evaluation suite is observed, highlighting the need for comprehensive multi-variable GCMs evaluation at varying timescales for determining their skillfulness over a region. The sub-selection goal is to use a representative set of skillful models over the region of interest without substantial overlap in their future climate responses and modeling errors in representing historical climate. Additional analyses of GCMs' independence and spread in their future projections provide the necessary information to objectively select GCMs while keeping all aspects of necessity in view.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Advocating Feedback Control for Human-Earth System Applications

This paper proposes a feedback control perspective for Human-Earth Systems (HESs) which essentially are complex systems that capture the interactions between humans and nature. Recent attention in HES research has been directed towards devising strategies for climate change mitigation and adaptation, aimed at achieving environmental and societal objectives. However, existing approaches heavily rely on HES models, which inherently suffer from inaccuracies due to the complexity of the system. Moreover, overly detailed models often prove impractical for optimization tasks. We propose a framework inheriting from feedback control strategies the robustness against model errors, because inaccuracies are mitigated using measurements retrieved from the field. The framework comprises two nested control loops. The outer loop computes the optimal inputs to the HES, which are then implemented by actuators controlled in the inner loop. Potential fields of applications are also identified and a numerical example is provided.

biological system modeling↗

DOE OSTI2025

Direct sensitivity analysis on the parameterization of crystal plasticity models

Various methods for calibrating crystal plasticity finite element (CPFE) models lead to non-unique input parameter values, which subsequently introduce uncertainty in the predicted mechanical response. Sensitivity analysis (SA) conducted on crystal plasticity models is used to identify how variability in these parameters contribute to output uncertainty. Traditional SA on CPFE parameters uses simplified surrogate models to save computational time. However, the accuracy of the surrogate models depends on the quantity of training data used, and any modeling error can propagate into the SA results, potentially affecting their reliability. In this work, the elementary effects test (EET) method, a global SA technique using direct CPFE simulations was employed, and the results obtained were compared with the First Order Second Moment (FOSM) method. ExaConstit, an open-source GPU-enabled CPFE code, was used to perform the simulations and direct SA. The EET method was accurately able to capture the non-linear effects of all the input parameters on the output and is a valuable approach for reliably attributing parameter sensitivities in CPFE models. Based on the results, efficient strategies to perform future parameter calibration and SA are discussed. Additionally, the SA trends observed in different single crystal orientations closely mirrored the activity of the slip systems.

Elementary Effects Test↗

DOE OSTI2022

Investigating Tropical Versus Extratropical Influences on the Southern Hemisphere Tropical Edge in the Unified Model

Abstract Since the late 1970s, observations have shown a widening of the tropical Hadley cell (HC) circulation. State‐of‐the‐art climate models reproduce the general trend along with a projected continuous expansion. Discrepancies in expansion rates of observation‐ and model‐based studies have been attributed to differences in applied methods, natural variability and model shortcomings. Furthermore, the driving influence of tropical or extratropical processes on these changes is not well understood. All of this highlights the dynamical mechanisms and the region of origin controlling the tropical width are still insufficiently understood. Here we examine the influence of systematic model biases of the atmosphere‐only Unified Model (UM) onto the simulation of the Southern Hemisphere (SH) tropical edge. We utilize nudged experiments with prescribed sea surface temperatures, where potential temperature and horizontal winds are relaxed back to ERA‐Interim reanalysis for a 20‐year period in selected regions. Correcting model biases in the tropics and extratropics separately allows us to dissect the dominant remote impacts of present model errors onto the SH tropical edge simulation. The experiments are applied to established tropical width metrics ranging from near‐surface to upper‐level metrics capturing the poleward flank of the HC. We find both regions work remotely to reduce errors in the UM fields and location of the tropical edge. Surprisingly, correcting the extratropical biases, south of 45°S, more consistently improves the tropical width across the metrics and seasons than nudging the tropics (10°N–10°S). These findings demonstrate the substantial role of extratropical influences in locating the SH tropical edge.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

A general framework for removing point-spread function additive systematics in cosmological weak lensing analysis

ABSTRACT Cosmological weak lensing measurements rely on a precise measurement of the shear two-point correlation function (2PCF) along with a deep understanding of systematics that affect it. In this work, we demonstrate a general framework for detecting and modelling the impact of PSF systematics on the cosmic shear 2PCF and mitigating its impact on cosmological analysis. Our framework can detect PSF leakage and modelling error from all spin-2 quantities contributed by the PSF second and higher moments, rather than just the second moments, using the cross-correlations between galaxy shapes and PSF moments. We interpret null tests using the HSC Year 3 (Y3) catalogs with this formalism and find that leakage from the spin-2 combination of PSF fourth moments is the leading contributor to additive shear systematics, with total contamination that is an order-of-magnitude higher than that contributed by PSF second moments alone. We conducted a mock cosmic shear analysis for HSC Y3 and find that, if uncorrected, PSF systematics can bias the cosmological parameters Ωm and S8 by ∼0.3σ. The traditional second moment-based model can only correct for a 0.1σ bias, leaving the contamination largely uncorrected. We conclude it is necessary to model both PSF second and fourth moment contaminations for HSC Y3 cosmic shear analysis. We also reanalyse the HSC Y1 cosmic shear analysis with our updated systematics model and identify a 0.07σ bias on Ωm when using the more restricted second moment model from the original analysis. We demonstrate how to self-consistently use the method in both real space and Fourier space, assess shear systematics in tomographic bins, and test for PSF model overfitting.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Quantum error mitigation by hidden inverses protocol in superconducting quantum devices

We present a method to improve the convergence of variational algorithms based on hidden inverses (HIs) to mitigate coherent errors. In the context of error mitigation, this means replacing the hardware implementation of certain Hermitian gates with their inverses. Doing so results in noise cancellation and a more resilient quantum circuit. This approach improves performance in a variety of two-qubit error models where the noise operator also inverts with the gate inversion. We apply the mitigation scheme on superconducting quantum processors running the variational quantum eigensolver (VQE) algorithm to find the H 2 ground-state energy. When implemented on superconducting hardware we find that the mitigation scheme effectively reduces the energy fluctuations in the parameter learning path in VQE, reducing the number of iterations for a converged value. We also provide a detailed numerical simulation of VQE performance under different noise models and explore how HIs and randomized compiling affect the underlying loss landscape of the learning problem. These simulations help explain our experimental hardware outcomes, helping to connect lower-level gate performance to application-specific behavior in contrast to metrics like fidelity which often do not provide an intuitive insight into observed high level performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗