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DOE OSTI2022

Variational encoder geostatistical analysis (VEGAS) with an application to large scale riverine bathymetry

Estimation of riverbed profiles, also known as bathymetry, plays a vital role in many applications, such as safe and efficient inland navigation, prediction of bank erosion, land subsidence, and flood risk management. The high cost and complex logistics of direct bathymetry surveys, i.e, depth imaging, have encouraged the use of indirect measurements such as surface flow velocities. However, estimating high-resolution bathymetry from indirect measurements is an inverse problem that can be computationally challenging. Here, we propose a reduced-order model (ROM) based approach that utilizes a variational autoencoder (VAE), a type of deep neural network with a narrow layer in the middle, to compress bathymetry and flow velocity information and accelerate bathymetry inverse problems from flow velocity measurements. In our application, the shallow-water equations (SWE) with appropriate boundary conditions (BCs), e.g., the discharge and/or the free surface elevation, constitute the forward problem, to predict flow velocity. Then, ROMs of the SWEs are constructed on a nonlinear manifold of low dimensionality through a variational encoder and the bathymetry inversion problem is derived on the low-dimensional latent space in a Hierarchical Bayesian setting. Further, the reformulation allows variational inference with a small number (e.g., $\mathscr{O}$ (100) of ROM runs and efficient uncertainty quantification. We have tested our inversion approach on a one-mile reach of the Savannah River, GA, USA. Once the neural network is trained (offline stage), the proposed technique can perform the inversion operation orders of magnitude faster than traditional inversion methods that are commonly based on linear projections, such as principal component analysis (PCA), or the principal component geostatistical approach (PCGA). Furthermore, tests show that the algorithm can estimate the bathymetry with good accuracy even with sparse flow velocity measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

A deep learning hybrid predictive modeling (HPM) approach for estimating evapotranspiration and ecosystem respiration

Climate change is reshaping vulnerable ecosystems, leading to uncertain effects on ecosystem dynamics, including evapotranspiration (ET) and ecosystem respiration (R eco ). However, accurate estimation of ET and R eco still remains challenging at sparsely monitored watersheds, where data and field instrumentation are limited. In this study, we developed a hybrid predictive modeling approach (HPM) that integrates eddy covariance measurements, physically based model simulation results, meteorological forcings, and remote-sensing datasets to estimate ET and R eco in high space–time resolution. HPM relies on a deep learning algorithm and long short-term memory (LSTM) and requires only air temperature, precipitation, radiation, normalized difference vegetation index (NDVI), and soil temperature (when available) as input variables. We tested and validated HPM estimation results in different climate regions and developed four use cases to demonstrate the applicability and variability of HPM at various FLUXNET sites and Rocky Mountain SNOTEL sites in Western North America. To test the limitations and performance of the HPM approach in mountainous watersheds, an expanded use case focused on the East River Watershed, Colorado, USA. The results indicate HPM is capable of identifying complicated interactions among meteorological forcings, ET, and R eco variables, as well as providing reliable estimation of ET and R eco across relevant spatiotemporal scales, even in challenging mountainous systems. The study documents that HPM increases our capability to estimate ET and R eco and enhances process understanding at sparsely monitored watersheds.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Data for A Hybrid Biophysical-Machine Learning Framework for Diurnal Surface Energy Flux Estimation Using Proximal Sensing

Thermal infrared-based remote sensing of surface energy fluxes has traditionally relied on high spatial resolution satellite data with revisit frequencies on the order of weeks. In this study, we evaluate a biophysics-based analytical surface energy balance model for predicting latent energy (LE) and sensible heat (H) fluxes using proximal sensing observations. The Surface Temperature Initiated Closure (STIC1.2) model has been extensively validated across a wide range of spatial and temporal scales using various satellite-derived thermal infrared data sets. Here we extend this validation by applying STIC at sub-hourly temporal resolution over multiple growing seasons for four distinct agricultural systems. We further develop and evaluate novel STIC variants that incorporate machine learning (ML) techniques to eliminate the need for surface energy balance observations, specifically net radiation and soil heat flux, thereby enhancing model applicability in data-sparse settings. The integration of a ML component to estimate surface available energy is shown to have strong predictive performance for both LE (R2 = 0.81–0.94) and H (R2 = 0.46–0.72) across all agricultural systems examined here, demonstrating the potential of hybrid biophysical-machine learning approaches for surface energy balance modeling with minimal data requirements. This study concludes with a novel application of explainable machine learning (exML) to diagnose sources of model error. This exML framework attributes residual prediction errors to both model input variables and environmental drivers not explicitly included in the simulation experiments. This approach provides a new pathway for improving model design and integrating previously overlooked yet influential variables into future model iterations.

AI/ML↗

DOE OSTI2024

ReLU, Sparseness, and the Encoding of Optic Flow in Neural Networks

Accurate self-motion estimation is critical for various navigational tasks in mobile robotics. Optic flow provides a means to estimate self-motion using a camera sensor and is particularly valuable in GPS- and radio-denied environments. The present study investigates the influence of different activation functions—ReLU, leaky ReLU, GELU, and Mish—on the accuracy, robustness, and encoding properties of convolutional neural networks (CNNs) and multi-layer perceptrons (MLPs) trained to estimate self-motion from optic flow. Our results demonstrate that networks with ReLU and leaky ReLU activation functions not only achieved superior accuracy in self-motion estimation from novel optic flow patterns but also exhibited greater robustness under challenging conditions. The advantages offered by ReLU and leaky ReLU may stem from their ability to induce sparser representations than GELU and Mish do. Our work characterizes the encoding of optic flow in neural networks and highlights how the sparseness induced by ReLU may enhance robust and accurate self-motion estimation from optic flow.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Source scaling comparison and validation in Central Italy: data intensive direct S waves versus the sparse data coda envelope methodology

SUMMARY Robustness of source parameter estimates is a fundamental issue in understanding the relationships between small and large events; however, it is difficult to assess how much of the variability of the source parameters can be attributed to the physical source characteristics or to the uncertainties of the methods and data used to estimate the values. In this study, we apply the coda method by Mayeda et al. using the coda calibration tool (CCT), a freely available Java-based code (https://github.com/LLNL/coda-calibration-tool) to obtain a regional calibration for Central Italy for estimating stable source parameters. We demonstrate the power of the coda technique in this region and show that it provides the same robustness in source parameter estimation as a data-driven methodology [generalized inversion technique (GIT)], but with much fewer calibration events and stations. The Central Italy region is ideal for both GIT and coda approaches as it is characterized by high-quality data, including recent well-recorded seismic sequences such as L'Aquila (2009) and Amatrice–Norcia–Visso (2016–2017). This allows us to apply data-driven methods such as GIT and coda-based methods that require few, but high-quality data. The data set for GIT analysis includes ∼5000 earthquakes and more than 600 stations, while for coda analysis we used a small subset of 39 events spanning 3.5 < Mw < 6.33 and 14 well-distributed broad-band stations. For the common calibration events, as well as an additional 247 events (∼1.7 < Mw < ∼5.0) not used in either calibration, we find excellent agreement between GIT-derived and CCT-derived source spectra. This confirms the ability of the coda approach to obtain stable source parameters even with few calibration events and stations. Even reducing the coda calibration data set by 75 per cent, we found no appreciable degradation in performance. This validation of the coda calibration approach over a broad range of event size demonstrates that this procedure, once extended to other regions, represents a powerful tool for future routine applications to homogeneously evaluate robust source parameters on a national scale. Furthermore, the coda calibration procedure can homogenize the Mw estimates for small and large events without the necessity of introducing any conversion scale between narrow-band measures such as local magnitude (ML) and Mw, which has been shown to introduce significant bias.

Morasca, Paola (ORCID:0000000265254867)↗

DOE OSTI2023

Statistical Learning for Nonlinear Model Reduction from Local Simulations of Stochastic and Particle- and Agent-Based Systems

Stochastic physical systems across the sciences that have very high-dimensional state spaces, with a large number of fast degrees of freedom that force direct simulators to proceed by integration steps that are orders of magnitude smaller than events of interests (e.g., particle collisions). Examples range from molecular motion to dynamics of large populations of cells. A grand challenge in the simulation and understanding of such systems is the systematic construction of accurate, interpretable, reduced models, enabling faster simulations, revealing fundamental properties of the dynamics, and predicting phenomena of interest that the original simulator could not reached with sufficient accuracy or within a given computational budget. In this projected we developed novel statistical estimation/machine learning techniques for analyzing and building empirical reduced models for important families of high-dimensional stochastic systems, in particular: - we developed techniques for estimating interaction kernels in interacting particle- and agent-based systems, which are ubiquitous in Physics, Biology and many other sciences, given observed trajectories of the system; - we developed techniques for nonlinear model reduction for high-dimensional stochastic systems that have a small number of unknown, nonlinear slow variables, and a large number of fast modes, that are possibly of large magnitude, given observed short trajectories of the system in the form of bursts of trajectories from different initial conditions; - we developed novel techniques for estimating linear dynamical systems on graphs when both the dynamics and the underlying graph are unknown, and we have a sparse set of space-time observations; - we considered the problem of estimating an unknown nonlinear observation function of a standard process (e.g. Brownian motion), so that we can recognized if an observed dynamics is "just" a nonlinear version of a known dynamics; we also developed benchmarks for learning algorithms aimed at learning and classifying diffusion processes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Physics-informed graphical neural network for power system state estimation

State estimation is highly critical for accurately observing the dynamic behavior of the power grids and minimizing risks from cyber threats. However, existing state estimation methods encounter challenges in accurately capturing power system dynamics, primarily because of limitations in encoding the grid topology and sparse measurements. Here, this paper proposes a physics-informed graphical learning state estimation method to address these limitations by leveraging both domain physical knowledge and a graph neural network (GNN). We employ a GNN architecture that can handle the graph-structured data of power systems more effectively than traditional data-driven methods. The physics-based knowledge is constructed from the branch current formulation, making the approach adaptable to both transmission and distribution systems. The validation results of three IEEE test systems show that the proposed method can achieve lower mean square error more than 20% than the conventional methods.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Consensus-Based Approach for Active Power Control and Reserve Estimation in Distributed PV Systems

With the increased adoption of distributed energy resources (DER), they are expected to contribute to power system reliability services and enhance power system stability. This paper presents a distributed consensus control approach for the real-time active power reserve estimation and power management in distributed PV (photovoltaic) systems. The proposed method estimates the cumulative active power reserve from numerous PV generators using only the sparse communication network for a DER aggregator to provide active power regulation services. The real-time active power reserve estimation using the proposed approach can be used by DER aggregators to manage curtailment in distributed PV systems to maintain stipulated reserves and further to provide power system frequency regulation. Using the proposed approach, the DER aggregator only requires measurements at the feeder substation and it does not require information from individual DER units, thereby improving system resiliency. The proposed distributed consensus control method is validated on IEEE 123 testbed using PSCAD simulations.

active power reserve↗

DOE OSTI2022

Consensus-Based Approach for Active Power Control and Reserve Estimation in Distributed PV Systems: Preprint

active power reserve↗

DOE OSTI2024

Overlooked cooling effects of albedo in terrestrial ecosystems

Radiative forcing (RF) resulting from changes in surface albedo is increasingly recognized as a significant driver of global climate change but has not been adequately estimated, including by Intergovernmental Panel on Climate Change (IPCC) assessment reports, compared with other warming agents. Here, we first present the physical foundation for modeling albedo-induced RF and the consequent global warming impact (GWI Δα ). We then highlight the shortcomings of available current databases and methodologies for calculating GWI Δα at multiple temporal scales. There is a clear lack of comprehensive in situ measurements of albedo due to sparse geographic coverage of ground-based stations, whereas estimates from satellites suffer from biases due to the limited frequency of image collection, and estimates from earth system models (ESMs) suffer from very coarse spatial resolution land cover maps and associated albedo values in pre-determined lookup tables. Field measurements of albedo show large differences by ecosystem type and large diurnal and seasonal changes. As indicated from our findings in southwest Michigan, GWI Δα is substantial, exceeding the RF Δα values of IPCC reports. Inclusion of GWI Δα to landowners and carbon credit markets for specific management practices are needed in future policies. We further identify four pressing research priorities: developing a comprehensive albedo database, pinpointing accurate reference sites within managed landscapes, refining algorithms for remote sensing of albedo by integrating geostationary and other orbital satellites, and integrating the GWI Δα component into future ESMs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Optimizing High Performance Markov Clustering for Pre-Exascale Architectures

HipMCL is a high-performance distributed memory implementation of the popular Markov Cluster Algorithm (MCL) and can cluster large-scale networks within hours using a few thousand CPU-equipped nodes. It relies on sparse matrix computations and heavily makes use of the sparse matrix-sparse matrix multiplication kernel (SpGEMM). The existing parallel algorithms in HipMCL are not scalable to Exascale architectures, both due to their communication costs dominating the runtime at large concurrencies and also due to their inability to take advantage of accelerators that are increasingly popular. In this work, we systematically remove scalability and performance bottlenecks of HipMCL. We enable GPUs by performing the expensive expansion phase of the MCL algorithm on GPU. Additionally, we propose a CPU-GPU joint distributed SpGEMM algorithm called pipelined Sparse SUMMA and integrate a probabilistic memory requirement estimator that is fast and accurate. Furthermore, we develop a new merging algorithm for the incremental processing of partial results produced by the GPUs, which improves the overlap efficiency and the peak memory usage. We also integrate a recent and faster algorithm for performing SpGEMM on CPUs. We validate our new algorithms and optimizations with extensive evaluations. With the enabling of the GPUs and integration of new algorithms, HipMCL is up to 12.4x faster, being able to cluster a network with 70 million proteins and 68 billion connections just under 15 minutes using 1024 nodes of ORNL's Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Discovering the Unknowns: A First Step

This article aims at discovering the unknown variables in the system through data analysis. The main idea is to use the time of data collection as a surrogate variable and try to identify the unknown variables by modeling gradual and sudden changes in the data. We use Gaussian process modeling and a sparse representation of the sudden changes to efficiently estimate the large number of parameters in the proposed statistical model. The method is tested on a realistic dataset generated using a one-dimensional implementation of a Magnetized Liner Inertial Fusion (MagLIF) simulation model, and encouraging results are obtained.

42 ENGINEERING↗

DOE OSTI2026

Data for: A hybrid biophysical-machine learning framework for diurnal surface energy flux estimation using proximal sensing

Thermal-based remote sensing of surface energy fluxes has traditionally relied on high spatial resolution satellite data with revisit frequencies on the order of weeks. In this study, we evaluate a biophysics-based analytical surface energy balance model for predicting latent energy (LE) and sensible heat (H) fluxes using proximal sensing observations. The Surface Temperature Initiated Closure (STIC1.2) model has been extensively validated across a wide range of spatial and temporal scales using various satellite-derived thermal datasets. Here we extend this validation by applying STIC at sub-hourly temporal resolution over multiple growing seasons for four distinct agricultural systems. We further develop and evaluate novel STIC variants that incorporate machine learning (ML) techniques to eliminate the need for specific surface energy balance observations, specifically net radiation and soil heat flux, thereby enhancing model applicability in data-sparse settings. The integration of an ML component to estimate surface available energy is shown to have strong predictive performance for both LE (R2 = 0.81-0.94) and H (R2 = 0.46-0.72) across all agricultural systems examined here, demonstrating the potential of hybrid biophysical – machine learning approaches for surface energy balance modeling with minimal data requirements. This study concludes with a novel application of explainable machine learning (exML) to diagnose sources of model error. This exML framework attributes residual prediction errors to both model input variables and environmental drivers not explicitly included in the simulation experiments. This approach provides a new pathway for improving model design and integrating previously overlooked yet influential variables into future model iterations.

Agricultural Sciences↗

DOE OSTI2026

A Hybrid Biophysical‐Machine Learning Framework for Diurnal Surface Energy Flux Estimation Using Proximal Sensing

Thermal infrared-based remote sensing of surface energy fluxes has traditionally relied on high spatial resolution satellite data with revisit frequencies on the order of weeks. In this study, we evaluate a biophysics-based analytical surface energy balance model for predicting latent energy ( LE ) and sensible heat ( H ) fluxes using proximal sensing observations. The Surface Temperature Initiated Closure (STIC1.2) model has been extensively validated across a wide range of spatial and temporal scales using various satellite-derived thermal infrared data sets. Here we extend this validation by applying STIC at sub-hourly temporal resolution over multiple growing seasons for four distinct agricultural systems. We further develop and evaluate novel STIC variants that incorporate machine learning (ML) techniques to eliminate the need for surface energy balance observations, specifically net radiation and soil heat flux, thereby enhancing model applicability in data-sparse settings. The integration of a ML component to estimate surface available energy is shown to have strong predictive performance for both LE (R 2 = 0.81–0.94) and H (R 2 = 0.46–0.72) across all agricultural systems examined here, demonstrating the potential of hybrid biophysical-machine learning approaches for surface energy balance modeling with minimal data requirements. This study concludes with a novel application of explainable machine learning (exML) to diagnose sources of model error. This exML framework attributes residual prediction errors to both model input variables and environmental drivers not explicitly included in the simulation experiments. This approach provides a new pathway for improving model design and integrating previously overlooked yet influential variables into future model iterations.

evapotranspiration↗

DOE OSTI2024

Hydrologic applicability of satellite-based precipitation estimates for irrigation water management in the data-scarce region

Reliable precipitation estimates are crucial for planning and managing water resources, monitoring hydrologic extremes, and fulfilling irrigation water requirements. Accurate precipitation estimates are particularly challenging in complex mountain terrains, where monitoring gauges are often sparsely distributed due to their remote locations, and high installation and long-term operation costs. Recent advances in satellite-based precipitation estimates offer promising opportunities to improve our understanding of hydrologic processes and their applications for irrigation water management. Several datasets are available varying considerably in terms of their data sources, quality control methods, estimation procedure, and spatiotemporal resolutions. Choosing the most suitable dataset for a particular application is a complex task. In this study, we (1) evaluate the performance of six satellite-based precipitation estimates (SPEs): i) CHIRPS v2.0, ii) CMORPH v1.0, iii) ERA5, iv) IMERG v6, v) MSWEP v2.8, and vi) PERSIANN-CDR against the gauge precipitation using continuous statistical and categorical indices, (2) integrate SPEs with a calibrated semi-distributed hydrologic model to predict streamflow, and (3) demonstrate practical implications of improved streamflow prediction for irrigation water management in the central Himalayan region, Nepal. Our results illustrate that satellite-based precipitation estimates have competitive performance in capturing a wide range of rainfall characteristics, with demonstrated variability across river basins and time scales. Further, there are no significant discrepancies observed in satellite-based precipitation estimates for estimating irrigation water requirements for the three major crops (maize, wheat, and paddy) during the cropping period across the selected river basins, showing a greater promise for irrigation water management planning and decision making.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Combined Force-Frequency Sampling for Simulation of Systems Having Rugged Free Energy Landscapes.

An adaptive, machine learning-based sampling method is presented for simulation of systems having rugged, multidimensional free energy landscapes. The method's main strength resides in its ability to learn both from the frequency of visits to distinct states and the generalized force estimates that arise in a system as it evolves in phase space. This is accomplished by introducing a self-integrating artificial neural network, which generates an estimate of the free energy directly from its derivatives. The usefulness of the proposed combined approach is examined in the context of two concrete examples, namely, an alanine dipeptide molecule in water and a polymer diffusing through a narrow pore. This new method is found to be robust, faster, and more accurate than approaches that rely only on frequency-based or generalized force-based estimations. After combining the proposed approach with overfill protection and support for sparse data storage and training, the method is shown to be more effective than comparable, previously available techniques and capable of scaling efficiently to larger numbers of collective variables.

Sevgen, Emre↗

DOE OSTI2024

CO 2 storage site characterization using ensemble-based approaches with deep generative models

Estimating spatially distributed properties such as permeability from available sparse measurements is a great challenge in efficient subsurface CO 2 storage operations. In this paper, a deep generative model that can accurately capture complex subsurface structure is tested with an ensemble-based inversion method for accurate and accelerated characterization of CO 2 storage sites. We chose Wasserstein Generative Adversarial Network with Gradient Penalty (WGAN-GP) for its realistic reservoir property representation and Ensemble Smoother with Multiple Data Assimilation (ES-MDA) for its robust data fitting and uncertainty quantification capability. WGAN-GP are trained to generate high-dimensional permeability fields from a low-dimensional latent space and ES-MDA then updates the latent variables by assimilating available measurements. Several subsurface site characterization examples including Gaussian, channelized, and fractured reservoirs are used to evaluate the accuracy and computational efficiency of the proposed method and the main features of the unknown permeability fields are characterized accurately with reliable uncertainty quantification. Furthermore, the estimation performance is compared with a widely-used variational, i.e., optimization-based, inversion approach, and the proposed approach outperforms the variational inversion method in several benchmark cases. We explain such superior performance by visualizing the objective function in the latent space: because of nonlinear and aggressive dimension reduction via generative modeling, the objective function surface becomes extremely complex while the ensemble approximation can smooth out the multi-modal surface during the minimization. This suggests that the ensemble-based approach works well over the variational approach when combined with deep generative models at the cost of forward model runs unless convergence-ensuring modifications are implemented in the variational inversion.

42 ENGINEERING↗

DOE OSTI2023

Pragmatic Uncertainty Quantification and Propagation in Inverse Estimation of Structural Dynamics Parameters given Material Property Uncertainties and Limited Sensor Data

In this report we demonstrate some relatively simple and inexpensive methods to effectively account for various sources of epistemic lack-of-knowledge type uncertainty in inverse problems. The demonstration problem involves inverse estimation of six parameters of a bolted joint that attaches a kettlebell shaped object to a thick plate. The parameters are efficiently inverted in a modal-based model calibration using gradient-based optimization. Two material properties of the kettlebell are treated as uncertain to within given epistemic uncertainty bounds. We apply and test interval and sparse-sample probabilistic approaches to account for uncertainty in the estimated parameters (and various scalar functionals of the parameters as generic quantities of interest, QOIs) due to uncertainties in the material properties. We also investigate the error effects of limited numbers of vibration sensors (accelerometers) on the kettlebell and plate, and therefore abbreviated excitation/response information in the parameter inversions. We propose and demonstrate a Leave-K-Sensors-Out “cross-prediction” UQ approach to estimate related uncertainties on the parameters and QOI functionals. We indicate how uncertainties from material properties and limited sensors are treated in a combined manner. The economical combined UQ approach involves just three to five samples (i.e. three to five inverse simulations), with no added complication or error/uncertainty from use of surrogate models for affordability. Finally, we describe a related economical UQ approach for handling potential parameter solution non-uniqueness and numerical optimization related precision uncertainties in the estimated parameter values. Indicated further research is identified.

36 MATERIALS SCIENCE↗