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At least 307 records · Page 17

The Aerosol Model Benchmarking Repository: A toolkit for model intercomparison

The Aerosol Model Benchmarking Repository and Standards (AMBRS) project was initiated to provide tools and to establish community standards for benchmarking aerosol models. This report describes a set of open-source tools for building, running, and analyzing aerosol box model simulations in a standardized framework. The framework consists of three core components: AMBuilder, a CMake-based build system that compiles supported models consistently; AMBRS, a Python module that defines unified numerical experiments and executes them with aligned inputs; and PyParticle, an aerosol analysis package that standardizes output, computes diagnostics, and visualizes simulation results. Together, these tools enable reproducible intercomparison of aerosol schemes and support process-level evaluation of how model simplifications affect predictions of size distributions, cloud condensation nuclei activity, and other relevant properties relevant for the Earth-Energy system. Beyond its role in benchmarking, AMBRS provides a platform for studying aerosol processes across scales and can be used to generate training data for AI/ML applications in support of a broader hierarchical aerosol modeling strategy.

54 ENVIRONMENTAL SCIENCES↗

LandScan Global 2023: Silver Edition

For a quarter of a century, the LandScan Global (LSG) project has annually released a global, high-resolution gridded population dataset representing the ambient or unwarned population at a 30 arcsecond resolution. LSG supports a range of applications such as emergency management, disaster response, and human health and security for understanding populations at risk. The 2023 release of LSG, the LandScan Silver Edition, represents a major methodological leap forward while also leveraging previous knowledge—the previous year was the baseline for the current annual update carrying forward valuable knowledge of the built environment for the past quarter century—to train the machine learning models. Compared with annual releases over the past 24years, multiple advancements were made to different aspects of the methodology to achieve reproducibility, transparency, and consistent global propagation of solutions to modeling or population distribution issues identified during the review process. These novel changes include incorporation of the latest available geospatial inputs across the globe, machine learning models instead of manual modifications, population feature importance analysis, open-source solutions vs. proprietary software, generation of multiple global versions, analytic validations, and human-in-the-loop revisions to produce the final version. Additionally, algorithms—such as anomaly detection—were introduced to quickly identify areas of focus to develop a new and robust systematic review. Significant changes in modeled population distributions were observed between the 2022 and 2023 releases, largely attributable to improvements in data and methods and discussed thoroughly within this report. In summation, the LandScan Silver Edition leverages the best of the past quarter century of LSG legacy knowledge and continues a tradition of applying cutting-edge enhancements to serve as a new benchmark for accurate, actionable gridded population data

Lebakula, Viswadeep↗

Probabilistic Inference of Low-Surface-Brightness Galaxy Morphological Parameters Using Simulation-Based Inference

Low-surface-brightness galaxies (LSBGs) are diffuse, often dark-matter-dominated systems whose faintness makes their structural parameters difficult to measure reliably in wide-field imaging surveys. Robust parameter inference, including uncertainty quantification, is important for population studies and for comparisons with models of galaxy formation, as future surveys are expected to produce increasingly large samples of diffuse galaxies. In practice, LSBG profile modeling is sensitive to sky- background errors, masking choices, contaminating background sources, and the computational cost of obtaining posterior-level uncertainties for large samples. Motivated by these questions, we develop a simulation-based inference (SBI) framework for estimating posterior distributions of LSBG morphological parameters from simulated galaxy images. Using PyImfit, we generate DES-like single-Sersic profile LSBG images with known position angle, ellipticity, Sersic index, effective surface brightness, and effective radius. We then train a normalizing-flow-based neural posterior estimator using the sbi package to infer these parameters from the simulated images. For isolated simulated galaxies, the SBI posterior recovers the true input parameters, produces posterior predictive residuals consistent with the assumed noise model, and shows good empirical calibration in a DES-motivated test regime. We also compare SBI with PyImfit-based MCMC inference and find broadly comparable posterior constraints, while SBI enables substantially faster posterior sampling after training. Finally, we test robustness to compact background contaminants. A model trained only on isolated galaxies produces undercovered posteriors on contaminated images, whereas training on simulations with variable contaminant positions and fluxes improves calibration across contaminated test sets. These results demonstrate the promise of SBI for scalable, uncertainty-aware LSBG morphology inference, while emphasizing that posterior reliability strongly depends on whether training simulations include relevant observational complications.

Batbayar, Bilguun [U. Chicago (main)]↗

Measurement bias in self-heating x-ray free electron laser experiments from diffraction studies of phase transformation in titanium

X-ray self-heating is a common by-product of X-ray Free Electron Laser (XFEL) techniques that can affect targets, optics, and other irradiated materials. Diagnosis of heating and induced changes in samples may be performed using the x-ray beam itself as a probe. However, the relationship between conditions created by and inferred from x-ray irradiation is unclear and may be highly dependent on the material system under consideration. Here, we report on a simple case study of a titanium foil irradiated, heated, and probed by a MHz XFEL pulse train at 18.1 keV delivered by the European XFEL using measured x-ray diffraction to determine temperature and finite element analysis to interpret the experimental data. We find a complex relationship between apparent temperatures and sample temperature distributions that must be accounted for to adequately interpret the data, including beam averaging effects, multivalued temperatures due to sample phase transitions, and jumps and gaps in the observable temperature near phase transformations. The results have implications for studies employing x-ray probing of systems with large temperature gradients, particularly where these gradients are produced by the beam itself. Finally, this study shows the potential complexity of studying nonlinear sample behavior, such as phase transformations, where biasing effects of temperature gradients can become paramount, precluding clear observation of true transformation conditions.

Crystallography↗

Feature learning and generalization in deep networks with orthogonal weights

Fully-connected deep neural networks with weights initialized from independent Gaussian distributions can be tuned to criticality, which prevents the exponential growth or decay of signals propagating through the network. However, such networks still exhibit fluctuations that grow linearly with the depth of the network, which may impair the training of networks with width comparable to depth. We show analytically that rectangular networks with tanh activations and weights initialized from the ensemble of orthogonal matrices have corresponding preactivation fluctuations which are independent of depth, to leading order in inverse width. Moreover, we demonstrate numerically that, at initialization, all correlators involving the neural tangent kernel (NTK) and its descendants at leading order in inverse width—which govern the evolution of observables during training—saturate at a depth of ~20, rather than growing without bound as in the case of Gaussian initializations. We speculate that this structure preserves finite-width feature learning while reducing overall noise, thus improving both generalization and training speed in deep networks with depth comparable to width. We provide some experimental justification by relating empirical measurements of the NTK to the superior performance of deep non-linear orthogonal networks trained under full-batch gradient descent on the MNIST and CIFAR-10 classification tasks.

97 MATHEMATICS AND COMPUTING↗

New systems in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) serves as a common library of classes between applications developed for advanced reactor analysis, fusion device engineering, spent fuel cask analysis, geochemistry studies, among other fields. These applications drive the development of the framework to meet their needs. Systems in MOOSE group capabilities that share a common purpose and generally common code. They can be leveraged by all downstream applications, providing extensive code re-use and shared maintenance. They facilitate the discovery by new users of the classes meeting at least partially their needs, and offer the same opportunities for customization as other systems. The addition of a new system to MOOSE opens new ways of solving or discretizing nonlinear problems, of performing distributed postprocessing, and a plethora of other needs. While new systems can be introduced in downstream applications rather than at the framework level, the framework team monitors common needs across the community and often triggers their addition. Documentation, training material, development needs can be centralized, limiting duplicated work across the community. The last three years have seen a large expansion in the capabilities of MOOSE. The supporting role of the framework in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has created numerous feature requests to support neutronics, thermal hydraulics, computational fluid dynamics and thermo-mechanics simulations in the Griffin, SAM, Pronghorn and Bison applications respectively. Similarly, laboratory-directed research and development (LDRD) projects in additive manufacturing, high-Reynolds flow simulations, structure optimization also necessitate an expansion of the framework capabilities. This summary reports on the new systems created in MOOSE, their design, their capabilities and some of the relevant interfaces.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Colorado Technology Primer for Economists and Social Scientists (CRADA Final Report)

NREL will assist the Colorado School of Mines (Mines) in supporting a series of one-week training workshops. This proposed training program will be two, week-long summer school sessions in each of the next two years to help give early career economists and social scientists a solid introduction and grounding on the technical components of the electrical distribution system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Mechanistic Modeling of TEG Dehydrator Emissions in Oil and Gas Industry

This work presents a mechanistic modeling approach for simulating methane emissions from triethylene glycol (TEG) dehydrators used in oil & gas (O&G) operations. The model was developed as a modular component of the Mechanistic Air Emissions Simulator (MAES) tool, incorporating species-specific absorption and emission dynamics through two-level, second-order polynomial regression (PR) models trained on ProMax simulation data: (1) species-level regression models that track the transfer rates of individual gas species within the dehydrator unit streams, and (2) outlet flow stream regression models that predict the fraction of inlet gas distributed among the outlet streams of the dehydrator unit. These behaviors were characterized over a range of glycol circulation ratios, wet gas pressures, and temperatures. The model was validated using root mean square error (RMSE) analysis. The species-level PR achieved low root mean square error (RMSE) values (<0.03) for light hydrocarbon species across all dehydrator components, ranging from 0.0009 for methane to 0.029 for normal pentane. Similarly, the outlet-level PR yielded RMSE values below 0.002 for the dry gas fraction, 0.001 for the flash tank fraction, and 0.002 for the still vent fraction, demonstrating strong agreement between predicted and reference ProMax values. When deployed at field facilities, the model significantly improved MAES-simulated dehydrator emissions, revealing that gas-assisted glycol pump emissions are the dominant contributors to both dehydrator-level and site-level methane emissions under uncontrolled conditions. Further analysis of the 154 dehydrator units reported by operators under the AMI 2024 project showed that 54 units (31%) used gas-driven glycol pumps, of which 6 units (11%) operated with uncontrolled flash tanks, and 22 units (40.7%) were identified as potentially oversized. Of the six dehydrator units with uncontrolled gas-assisted pumps, pump emissions accounted for 90.25% of total dehydrator emissions and 63.10% of total site-level emissions. These findings highlight substantial opportunities for emissions mitigation through equipment upgrades.

MAES↗

A Generative Model for Realistic Galaxy Cluster X-Ray Morphologies

Abstract The X-ray morphologies of clusters of galaxies display significant variations, reflecting their dynamical histories and the nonlinear dependence of X-ray emissivity on the density of the intracluster gas. Qualitative and quantitative assessments of X-ray morphology have long been considered a proxy for determining whether clusters are dynamically active or “relaxed.” Conversely, the use of circularly or elliptically symmetric models for cluster emission can be complicated by the variety of complex features realized in nature, spanning scales from megaparsecs down to the resolution limit of current X-ray observatories. In this work, we use mock X-ray images from simulated clusters from The Three Hundred project to define a basis set of cluster image features. We take advantage of the clusters’ approximate self-similarity to minimize the differences between images before encoding the remaining diversity through a distribution of high-order polynomial coefficients. Principal component analysis then provides an orthogonal basis for this distribution, corresponding to natural perturbations from an average model. This representation allows novel, realistically complex X-ray cluster images to be easily generated, and we provide code to do so. The approach provides a simple way to generate training data for cluster image analysis algorithms and could be straightforwardly adapted to generate clusters displaying specific types of features or selected by physical characteristics available in the original simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Temporal Forecasting of Distributed Temperature Sensing in a Thermal Hydraulic System With Machine Learning and Statistical Models

We benchmark performance of long-short term memory (LSTM) network machine learning model and autoregressive integrated moving average (ARIMA) statistical model in temporal forecasting of distributed temperature sensing (DTS). Data in this study consists of fluid temperature transient measured with two co-located Rayleigh scattering fiber optic sensors (FOS) in a forced convection mixing zone of a thermal tee. We treat each gauge of a FOS as an independent temperature sensor. We first study prediction of DTS time series using Vanilla LSTM and ARIMA models trained on prior history of the same FOS that is used for testing. The results yield maximum absolute percentage error (MaxAPE) and root mean squared percentage error (RMSPE) of 1.58% and 0.06% for ARIMA, and 3.14% and 0.44% for LSTM, respectively. Next, we investigate zero-shot forecasting (ZSF) with LSTM and ARIMA trained on history of the co-located FOS only, which is advantageous when limited training data is available. The ZSF MaxAPE and RMSPE values for ARIMA are comparable to those of the Vanilla use case, while the error values for LSTM increase. We show that in ZSF, performance of LSTM network can be improved by training on most correlated gauges between the two FOS, which are identified by calculating the Pearson correlation coefficient. The improved ZSF MaxAPE and RMSPE for LSTM are 4.4% and 0.33%, respectively. Performance of ZSF LSTM can be further enhanced through transfer learning (TL), where LSTM is re-trained on a subset of the FOS that is the target of forecasting. We show that LSTM pre-trained on correlated dataset and re-trained on 30% of testing target dataset achieves MaxAPE and RMSPE values of 2.32% and 0.28%, respectively.

ARIMA↗

Conditional distribution estimation of building characteristics with diffusion models for urban energy modeling

Understanding current energy consumption behavior in communities is critical for informing future energy use decisions and enabling efficient energy management. Urban energy models, which are used to simulate these energy use patterns, require large datasets with detailed building characteristics for accurate outcomes. However, such detailed characteristics at the individual building level are often unknown and costly to acquire, or unavailable. Through this work, we propose using a generative modeling approach to generate realistic building attributes to fill in the data gaps and finally provide complete characteristics as inputs to energy models. Our model learns complex, building-level patterns from training on a large-scale residential building stock model containing 2.2 million buildings. We employ a tabular diffusion-based framework that is designed to handle heterogeneous (discrete and continuous) features in tabular building data, such as occupancy, floor area, heating, cooling, and other equipment details. We develop a capability for conditional diffusion, enabling the imputation of missing building characteristics conditioned on known attributes. We conduct a comprehensive validation of our conditional diffusion model, firstly by comparing the generated conditional distributions against the underlying data distribution, and secondly, by performing a case study for a Baltimore residential region, showing the practical utility of our approach. Our work is one of the first to demonstrate the potential of generative modeling to accelerate building energy modeling workflows.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Three-dimensional reconstruction of inertial confinement fusion hot-spot plasma from x-ray and nuclear diagnostics on OMEGA

Multidimensional effects degrade the neutron yield and the compressed areal density of laser-direct-drive inertial confinement fusion implosions of layered deuterium–tritium cryogenic targets on the OMEGA Laser System with respect to 1D radiation-hydrodynamic simulation predictions. A comprehensive physics-informed 3D reconstruction effort is under way to infer hot-spot and shell conditions at stagnation from four x-ray and seven neutron detectors distributed around the OMEGA target chamber. Neutron diagnostics, providing measurements of the neutron yield, hot-spot flow velocity, and apparent ion-temperature distribution, are used to infer the mode-1 perturbation at stagnation. The x-ray imagers record the shape of the hot-spot plasma to diagnose mode-1 and mode-2 perturbations. A deep-learning convolutional neural network trained on an extensive set of 3D radiation-hydrodynamic simulations is used to interpret the x-ray and nuclear measurements to infer the 3D profiles of the hot-spot plasma conditions and the amount of laser energy coupled to the hot-spot plasma. A 3D simulation database shows that larger mode-1 asymmetries are correlated with higher hot-spot flow velocities and reduced laser-energy coupling and neutron yield. Three-dimensional hot-spot reconstructions from x-ray measurements indicate that higher amounts of residual kinetic energy are correlated with higher measured hot-spot flow velocities, consistent with 3D simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Robust anomaly detection for particle physics using multi-background representation learning

Abstract Anomaly, or out-of-distribution, detection is a promising tool for aiding discoveries of new particles or processes in particle physics. In this work, we identify and address two overlooked opportunities to improve anomaly detection (AD) for high-energy physics. First, rather than train a generative model on the single most dominant background process, we build detection algorithms using representation learning from multiple background types, thus taking advantage of more information to improve estimation of what is relevant for detection. Second, we generalize decorrelation to the multi-background setting, thus directly enforcing a more complete definition of robustness for AD. We demonstrate the benefit of the proposed robust multi-background AD algorithms on a high-dimensional dataset of particle decays at the Large Hadron Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Flow annealed importance sampling bootstrap meets differentiable particle physics

High-energy physics requires the generation of large numbers of simulated data samples from complex but analytically tractable distributions called matrix elements. Surrogate models, such as normalizing flows, are gaining popularity for this task due to their computational efficiency. We adopt an approach based on flow annealed importance sampling bootstrap (FAB) that evaluates the differentiable target density during training and helps avoid the costly generation of training data in advance. We show that FAB reaches higher sampling efficiency with fewer target evaluations in high dimensions in comparison to other methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Hydropower Black Start: A Guidebook for Retrofitting Grid Dependent Hydropower

Not all United States (US) hydropower plants were designed to provide black start, but they are increasingly needed to uphold resilience in the evolving electric grid. This guidance is designed to help understand the minimal retrofits required for grid dependent hydropower (GDH) plants behind the point of interconnection (POI). For distribution connected hydropower plants or those with dedicated cranking paths, such upgrades can be sufficient for the plant to provide black start. For others, more coordination with the transmission system operator will be needed. This guidebook answers a number of questions relevant to retrofitting hydropower plants with black start capabilities. For example, the guidebook answers: • How flexible do the wicket gate controls need to be? • Who needs to do hydro governor model validation, why, and how? • How robust and flexible do the excitation and AVR controls need to be? • What protection settings need to be adjusted? • What relay(s) will need to be bypassed or overridden and at what risk? • What is the electrical energy demand of the station load or auxiliary power systems? • What should the strategy to energize transformer(s) along cranking path to address inrush currents be? • How should the critical load restoration be sequenced? In addition to outlining the specifications that hydropower plants need to meet for each component to be able to perform black start, this guidebook provides a set of case studies for specific upgrades needed at actual plants. Between the case studies of plants that have already performed black start retrofits and the examples of how this guidebook can be applied to scope future retrofits, five key themes have been identified for retrofit needs. 1. Protection needs “black start” mode: hydropower plants that are not designed with black start capabilities will have protections that prevent them from interconnecting to a “dead bus.” These protections will need to be overridden in every retrofit case and a separate black start mode should be established so that operators can safely switch between black start and grid connected modes, minimizing the risk to the plant. 2. Wicket gates need modern controls: digital governors accelerate the parameter tuning process and gate position sensors improve controllability, so plants with mechanical governors should be upgraded. Furthermore, a black start and islanding mode should be established for controls to maximize plant performance. 3. Robust excitation support: the DC system or excitation generator needs to be reliable enough to form and sustain the rotor electromagnetic field. These systems are typically undersized in plants that were not designed for black start, so they will need to be upgraded. 4. Turbine-governor model validation and operator training: validation of a standard hydro governor model is needed to characterize the dynamic response (i.e., inertial and primary frequency response) of the GDH. This is required for control development and old hydropower plants often have outdated or incorrect models. Operator training is also typically required to ensure the hardware retrofits are utilized correctly during the black start process. 5. Transformer and cranking path energization: any upgradation and control adjustment in front of the POI will depend upon the existing interconnection. Coordination with the transmission or distribution operator may be required.

13 HYDRO ENERGY↗

Accelerating Hamiltonian Monte Carlo for Bayesian inference in neural networks and neural operators

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network’s parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. Finally, we show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.

Bayesian inference↗

Electrical Load Forecasting Over Multihop Smart Metering Networks With Federated Learning

Electric load forecasting is essential for power management and stability in smart grids. This is mainly achieved via advanced metering infrastructure, where smart meters (SMs) record household energy data. Traditional machine learning (ML) methods are often employed for load forecasting, but require data sharing, which raises data privacy concerns. Federated learning (FL) can address this issue by running distributed ML models at local SMs without data exchange. However, current FL-based approaches struggle to achieve efficient load forecasting due to imbalanced data distribution across heterogeneous SMs. Here, this article presents a novel personalized FL (PFL) method for high-quality load forecasting in metering networks. A meta-learning-based strategy is developed to address data heterogeneity at local SMs in the collaborative training of local load forecasting models. Moreover, to minimize the load forecasting delays in our PFL model, we study a new latency optimization problem based on optimal resource allocation at SMs. A theoretical convergence analysis is also conducted to provide insights into FL design for federated load forecasting. Extensive simulations from real-world datasets show that our method outperforms existing approaches regarding better load forecasting and reduced operational latency costs.

Rahman, Ratun [Univ. of Alabama, Huntsville, AL (U↗

Hybrid Storage Solution

With the rise of artificial intelligence and machine learning, data sets used to train models have become increasingly large. The availability, accessibility and integrity of large data sets has become important to the research conducted at Los Alamos National Laboratory. Ceph is a storage solution suitable for use with critical data because of its distributed nature and ability to keep multiple copies of a file in different locations. The amount of data means that bandwidth, latency, and cost are important factors and the reason most storage solutions are on-premises. However, there are distinct advantages to hosting services in the cloud, namely scalability and ease-of-use. In this paper, we explore the possibility of provisioning a hybrid Ceph cluster that leverages the benefits of both cloud architectures and on-premise performance.

97 MATHEMATICS AND COMPUTING↗