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DOE OSTI2021

DSGAN

This study develops a neural network-based approach for emulating high-resolution modeled precipitation data with comparable statistical properties but at greatly reduced computational cost. The key idea is to use combination of low-and high- resolution simulations to train a neural network to map from the former to the latter. Specifically, we define two types of CNNs, one that stacks variables directly and one that encodes each variable before stacking, and we train each CNN type both with a conventional loss function, such as mean square error (MSE), and with a conditional generative adversarial network (CGAN), for a total of four CNN variants. We compare the four new CNN-derived high-resolution precipitation results with precipitation generated from original high resolution simulations, a bilinear interpolater and the state-of-the-art CNN-based super-resolution (SR) technique. Results show that the SR technique produces results similar to those of the bilinear interpolator with smoother spatial and temporal distributions and smaller data variabilities and extremes than the original high resolution simulations. While the new CNNs trained by MSE generate better results over some regions than the interpolator and SR technique do, their predictions are still not as close as the original high resolution simulations. The CNNs trained by CGAN generate more realistic and physically reasonable results, better capturing not only data variability in time and space but also extremes such as intense and long-lasting storms. The new proposed CNN-based downscaling approach can downscale precipitation from 50~km to 12~km in 14~min for 30~years

LIU, ZHENGCHUN↗

DOE OSTI2020

Assessing Current and Future Infrastructure Hazards

Project Objective Execute intelligent analytics via an advanced analytical framework, to assess the current state of offshore infrastructure, evaluate infrastructure life, and identify technologies to reduce infrastructure hazards, costs, and extend infrastructure life. Approach & Results thus Far• Build comprehensive dataset• Perform data-driven analytics to evaluate infrastructure integrity 1. Remaining lifespan 2. Likelihood of future risk• Apply data-driven advanced spatial, statistical, and Machine Learning (ML) models to quantify existing infrastructure integrity• Release data and models through a smart, online platform hosted by Energy Data eXchange (EDX)

Romeo, Lucy F.↗

DOE OSTI2021

Core-collapse contamination in photometric samples of Type Ia Supernovae

This is an exciting time for cosmology with type Ia supernovae (SNe Ia). The recentlyconcluded Dark Energy Survey SN programme (DES-SN) has obtained the largest anddeepest high-redshift cosmological SN Ia sample, and the Vera Rubin Observatory isexpected to observe at least one order of magnitude more SNe Ia in the next decade.In both these experiments, only a limited fraction (.10 per cent) of the SNe can bespectroscopically classified. This leaves us with large ‘photometric’ SN samples, withthe potential for significant contamination by core-collapse SNe that may bias SN Iacosmological measurements. This thesis demonstrates how this contamination can bemodelled and accounted for in current and future cosmological analyses.First, I present state-of-the-art simulations of the SN universe. These are designedto accurately model the population of SNe Ia, peculiar SNe Ia and core-collapse SNe, aswell as their host galaxies. To improve the diversity and quality of the simulated corecollapseSNe, I build a new library of core-collapse SN templates using spectroscopicand photometric (optical and near-ultraviolet) data of 67 core-collapse SNe from theliterature. I account for our incomplete knowledge of core-collapse SN properties bygenerating a set of SN simulations (rather than a single one), each exploring differentmodelling choices and template libraries. I then characterise selection effects in theDES-SN survey and incorporate them in the simulations, thus obtaining a series ofDES-like simulated SN samples that can be compared to the observed DES-SN data.The agreement between the simulations and data is excellent across many observed SNproperties, including Hubble residuals. These simulations are the first to reproduce theobserved photometric SN and host galaxy properties in high-redshift surveys with no fine-tuning of the input parameters.I use my simulation framework to train and test the performance of SuperNNova,a photometric SN classifier based on recurrent neural networks. I explore differenttraining and validation strategies and show that, across all the DES-SN simulationstested, SuperNNova reduces core-collapse SN contamination to 0.8–3.5 per cent. Ithen show that biases due to contamination on the equation-of-state of dark energy,w, are < 0:008 when using our reference SuperNNova model. This compares to anexpected statistical uncertainty on w from the DES-SN sample of 0:039, thus showing that contamination is not a limiting systematic for the cosmological analysis of theDES-SN sample.The results presented in this thesis are the foundation of the DES SN Ia cosmologicalanalysis; they also provide important implications for the future of SN cosmology,as they demonstrate that contamination is not expected to significantly degrade thecosmological figure of merit of the Rubin SN Ia analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Elimination LArTPC Simulation Uncertainty

Liquid Argon Time Projection Chambers (LArTPC) are crucial for measuring muons and neutrinos by capturing the paths of fast-moving particles through argon gas. However, these detectors face challenges such as electron-ion recombination, diffusion, and attenuation, which introduce uncertainties in simulation models. This study, conducted by Ka ren Mkrtchyan at FERMILAB, aims to reduce these uncertainties by adjusting the amplitude and width of signals detected by the TPC wires. Initial findings indicate that the current modification algorithm requires further refinement to better align simulations with observed data. Ongoing work focuses on correcting computational bugs and enhancing the simulation model for improved accuracy and statistical confidence.

Mkrtchyan, Ka'ren↗

DOE OSTI2023

Mechanical Properties of Irradiated U-10wt%Mo Alloy Degraded by Porosity Development

A plate-type nuclear fuel consisting of a solid monolithic foil of U-10wt%Mo is under development for use in the United States’ high performance research reactors. In support of developing this fuel, the fuel has been fabricated for the first time by a commercial fuel vendor and subsequently irradiated in a test reactor. This provides an opportunity to evaluate post-irradiation mechanical properties of commercially fabricated fuel. Four-point bend testing was conducted on the irradiated U-10Mo fuel and the data produced includes bending strength and Young’s modulus. Although the material behaves in a brittle manner due to the developed porosity, a general trend of strength and modulus reduction are found as fission density increases. The data produced is evaluated using both Weibull statistics and a modulus degradation model with recommendations provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Understanding Material Strength Variabilities and Uncertainties for Component Qualification (2020 LDRD Final Report)

At its core, material specification and materials qualification require an understanding of the uncertainties in relation to a given performance metric. When simulations are used to inform the design and evaluation of these metrics, it is essential to understand the uncertainties in the underlying models and parameters that feed into those simulations. In this work, we have created a statistical framework to address uncertainties in the materials strength modeling used in integrated simulations. The framework is based on the Bayesian methodology, which allows for uncertainties to be updated as new data become available. The results of this work show how model parameters and their uncertainties can be updated as new and different types of strength data are added, as well as methods for determining which future experiment has the greatest potential to reduce the uncertainty. The statistical framework developed in this project will be utilized to assess and propagate the uncertainties in the strength models used in the programmatic simulations and to create a way to formally update those uncertainties as new data become available.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Markov framework for generalized post-event systems recovery modeling: From single to multihazards

State-dependent models can be used to represent the system recovery process as a series of stochastic transitions from lower to higher functional states. However, the applications of these models have been limited in scope and there is a lack of a generalized recovery modeling framework. A generalized framework would permit a robust forecasting of systems and system-of-systems recovery under multiple hazards, and more broadly, would contribute to community disaster preparedness. This paper develops a generalized post hazard-event recovery modeling framework based on state-dependent Markov-type processes. We then apply the proposed framework to solve a spectrum of problems that range from hind-casting single-system recovery following a single hazard event to forecasting post-event trajectories under multiple hazards and modeling the recovery of a system-of-systems. First, Markov chains are used to hind-cast the observed recovery for a portfolio of buildings affected by the 2014 South Napa, California, earthquake. Next, Markov processes are used to formulate a parametric post hazard-event recovery model, which can be updated using Bayesian statistics when relevant datasets become available. Semi-Markov processes are then used to develop a more general model of single hazard recovery, which accounts for the intensity of the loading and level of damage caused by the event. Semi-Markov processes with non-renewal features are then used to account for multihazard interactions in a post-event recovery model, and applied to a case study that involves a community in Charleston, South Carolina. Lastly, Markov-type processes are combined with Bayesian networks to model the recovery of residential, commercial, educational, and industrial buildings (system-of-systems) following a hazard event. Overall, these applications demonstrate the versatility of the Markov framework towards handling recovery problems with varying levels of complexity.

42 ENGINEERING↗

DOE OSTI2023

Quantifying the Variation in the Number of Donors in Quantum Dots Created Using Atomic Precision Advanced Manufacturing

Atomic-precision advanced manufacturing enables unique silicon quantum electronics built on quantum dots fabricated from small numbers of phosphorus dopants. The number of dopant atoms comprising a dot plays a central role in determining the behavior of charge and spin confined to the dots and thus overall device performance. Here in this work, we use both theoretical and experimental techniques to explore the combined impact of lithographic variation and stochastic kinetics on the number of P incorporations in quantum dots made using these techniques and how this variation changes as a function of the size of the dot. Using a kinetic model of PH3 dissociation augmented with novel reaction barriers, we demonstrate that for a 2 × 3 silicon dimer window the probability that no donor incorporates goes to zero, allowing for certainty in the placement of at least one donor. However, this still comes with some uncertainty in the precise number of incorporated donors (either one or two), and this variability may still impact certain applications. We also examine the impact of the size of the initial lithographic window, finding that the incorporation fraction saturates to δ-layer-like coverage as the circumference-to-area ratio decreases. We predict that this incorporation fraction depends strongly on the dosage of the precursor and that the standard deviation of the number of incorporations scales as ~√n, as would be expected for a sequence of largely independent incorporation events. Finally, we characterize an array of 36 experimentally prepared multidonor 3 × 3 nm lithographic windows with scanning tunneling microscopy, measuring the fidelity of the lithography to the desired array and the final location of PH x fragments within these lithographic windows. We use our kinetic model to examine the expected variability due to the observed lithographic error, predicting a negligible impact on incorporation statistics. We find good agreement between our model and the inferred incorporation locations in these windows from scanning tunneling microscope measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Uncertainties in Density and Simulation Parameters for Radiographic Reconstructions Using Machine Learning

We will develop new and improved methods that will enable a fuller and more extensive use of experimental data, such as from radiographic imaging, towards better characterizing and reducing uncertainties in predictive modeling of weapons performance. We will achieve this by leveraging recent developments in the areas of computational imaging, statistical and machine learning, and reduced order modeling. Key new aspects of our approach include (a) a coupling of deep learning based density reconstruction with fast hydrodynamics simulators that will permit the development of certain guarantees on extrapolatability and bounds on certain other hydrodynamics-related para- metric uncertainties and (b) a dual approach towards better characterizing uncertainties in density reconstruction using deep learning based surrogates to accelerate Bayesian reconstructions on the one hand and using variational inference and Bayesian machine learning on the other hand.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Predicting the Evolution of Shallow Cumulus Clouds With a Lotka‐Volterra Like Model

Abstract In numerical weather prediction and climate models, boundary‐layer clouds are controlled by a wide range of subgrid‐scale processes. However, understanding the nature of these processes and their role in the evolution of the cloud size distribution as a whole has been elusive. To address this issue, we adopt a novel empirical framework from the field of population dynamics to model the evolution of cloud size statistics by using the shallow cumulus properties obtained from a large‐eddy simulation (LES). Our approach involves representing the cloud size distribution and the total cloud area using a revised Lotka‐Volterra model and ridge linear model, respectively. The physical interpretation of the total cloud area and coefficients obtained from the optimization of the models reveals three stages probably interpreted by dominant processes: the formation of new clouds, the growth of single clouds, and a steady state with organized transitions involving the growth and decay of multiple clouds. Furthermore, we showcase the potential of this framework to serve as a component of scale‐aware parameterizations of shallow‐convective clouds in atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

CMIP6-based Multi-model Streamflow Projections over the Conterminous US, Version 1.1

This dataset presents an ensemble of streamflow projections covering the conterminous United States (CONUS), developed to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). Multiple Coupled Models Intercomparison Project phase 6 (CMIP6) Global Climate Models (GCMs) were downscaled using either statistical (DBCCA) or dynamical (RegCM) downscaling methods, based on two meteorological reference datasets (Daymet and Livneh). Subsequently, the downscaled precipitation, temperature, and wind speed data were used to drive two calibrated hydrologic models (VIC and PRMS), with total runoff routed through the Routing Application for Parallel computatIon of Discharge (RAPID) routing model, producing an ensemble of streamflow projections across 2.7 million NHDPlusV2 stream reaches across the CONUS. Each ensemble member covers the 1980-2019 baseline and 2020-2059 near-future periods under the high-end (SSP585) emission scenario. Additionally, using only DBCCA and Daymet, the projections extend to the 2060-2099 far-future period and encompass three additional emission scenarios (SSP370, SSP245, and SSP126). This dataset is designed to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). For further details, refer to Kao et al. (2022), Rastogi et al. (2022), and Ghimire et al. (2023).

13 HYDRO ENERGY↗

DOE OSTI2025

Applying Transfer Learning for Street-Scale Nuisance Flood Forecasting in Coastal-Urban Cities

An important challenge with Machine Learning (ML) is its transferability; that is, whether a ML model trained on one set of data can be applied to a second set of data without requiring a full re-training of the model. Transfer Learning (TL) addresses this challenge by transferring knowledge learned in the source domain (the data it was trained on) to the target domain (a second set of data that is statistically different but related, which the model was not trained on). This study investigates the use of TL for street-scale nuisance flood forecasting by exploring whether a ML model trained on data collected for one set of streets can effectively forecast flooding for another set of streets in the same city using TL. The envisioned use case is a city deploying a new flood depth monitoring sensor on a street and using TL to apply a ML model, trained on sensor data from an existing flood depth sensor network, to this new street. Eventually, the new flood depth sensor will have a sufficient dataset for training its own ML model, but TL can be used to fill the gap in time while this new dataset is being generated. This method is explored using a Long Short-Term Memory (LSTM) model trained on data for the flood-prone streets of Norfolk City, Virginia. The data used for training includes environmental time series (rainfall, tide), topographic features (Digital Elevation Model (DEM), Topographic Wetness Index (TWI), Depth To Water (DTW)), and street-scale flood depth time series obtained from a high-fidelity physics-based model, acting as a synthetic street-scale stream depth sensor dataset since actual stream depth sensor data is generally unavailable for most cities. A set of 180 flood-prone streets was used to train a base model, while another set of 180 flood-prone streets was used to re-train that model using different TL strategies. The results show that full-weight re-training proved most effective and minimal re-training of only the output layer was insufficient. The advantage of TL was most pronounced when target data was limited, meaning data collected at the new water depth sensor location included generally less than 18 flood events. As target data increased beyond 18 flood events, the benefit of TL diminished relative to training a ML model directly on the local flood events. These findings can assist cities as they implement street-scale flood sensing systems to create accurate forecasts for new sensing locations that do not yet have sufficient data records to train a local ML model.

Roy, Binata [Univ. of Virginia, Charlottesville, V↗

DOE OSTI2022

Statistical characterization of experimental magnetized liner inertial fusion stagnation images using deep-learning-based fuel–background segmentation

Significant variety is observed in spherical crystal x-ray imager (SCXI) data for the stagnated fuel–liner system created in Magnetized Liner Inertial Fusion (MagLIF) experiments conducted at the Sandia National Laboratories Z-facility. As a result, image analysis tasks involving, e.g., region-of-interest selection (i.e. segmentation), background subtraction and image registration have generally required tedious manual treatment leading to increased risk of irreproducibility, lack of uncertainty quantification and smaller-scale studies using only a fraction of available data. We present a convolutional neural network (CNN)-based pipeline to automate much of the image processing workflow. This tool enabled batch preprocessing of an ensemble of N scans = 139 SCXI images across N exp = 67 different experiments for subsequent study. The pipeline begins by segmenting images into the stagnated fuel and background using a CNN trained on synthetic images generated from a geometric model of a physical three-dimensional plasma. The resulting segmentation allows for a rules-based registration. Our approach flexibly handles rarely occurring artifacts through minimal user input and avoids the need for extensive hand labelling and augmentation of our experimental dataset that would be needed to train an end-to-end pipeline. Here we also fit background pixels using low-degree polynomials, and perform a statistical assessment of the background and noise properties over the entire image database. Our results provide a guide for choices made in statistical inference models using stagnation image data and can be applied in the generation of synthetic datasets with realistic choices of noise statistics and background models used for machine learning tasks in MagLIF data analysis. We anticipate that the method may be readily extended to automate other MagLIF stagnation imaging applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Anomalous electroweak physics unraveled via evidential deep learning

The ever-growing ecosystem of beyond standard model (BSM) calculations and parametrizations has motivated the development of systematic methods for making quantitative cross-comparisons over the wide range of possible models, especially with controllable uncertainties. In this setting, the language of uncertainty quantification (UQ) furnishes useful metrics for assessing statistical overlaps and discrepancies among BSM and related models. In this study, we leverage recent machine learning (ML) developments in evidential deep learning (EDL) for UQ to separate data (aleatoric) and knowledge (epistemic) uncertainties in a model-discrimination setting. We construct several potentially BSM-motivated scenarios for the anomalous electroweak interaction (AEWI) of neutrinos with nucleons in deep inelastic scattering ( v DIS). These scenarios are then quantitatively mapped, as a demonstration, alongside Monte Carlo replicas of the CT18 PDFs used to calculate the $\varDelta \chi ^{2}$ statistic for a typical multi-GeV v DIS experiment, CDHSW. Our framework effectively highlights areas of model agreement and provides a classification of out-of-distribution (OOD) samples. By offering the opportunity to quantitatively understand model overlaps, the approach presented in this work can help facilitate efficient BSM model exploration and exclusion for future New Physics searches.

AI↗

DOE OSTI2023

A statistical mechanics framework for polymer chain scission, based on the concepts of distorted bond potential and asymptotic matching

To design increasingly tough, resilient, and fatigue-resistant elastomers and hydrogels, the relationship between controllable network parameters at the molecular level (bond type, non-uniform chain length, entanglement density, etc.) to macroscopic quantities that govern damage and failure must be established. Many of the most successful constitutive models for elastomers have been rooted in statistical mechanical treatments of polymer chains. Typically, such constitutive models have used variants of the freely jointed chain model with rigid links. However, since the free energy state of a polymer chain is dominated by enthalpic bond distortion effects as the chain approaches its rupture point, bond extensibility ought to be accounted for if the model is intended to capture chain rupture. To that end, a new bond potential is supplemented to the freely jointed chain model (as derived in the u FJC framework of Buche and Silberstein (2021) and Buche et al. (2022)), which we have extended to yield a tractable, closed-form model of single chain behavior that should be amenable to continuum-level constitutive model development. Inspired by the asymptotically matched u FJC model response in both the low/intermediate chain force and high chain force regimes, a simple, quasi-polynomial bond potential energy function is derived. This bond potential exhibits harmonic behavior near the equilibrium state and anharmonic behavior for large bond stretches tending to a characteristic energy plateau (akin to the Lennard-Jones and Morse bond potentials). Using this bond potential, approximate yet highly-accurate analytical functions for bond stretch and chain force dependent upon chain stretch are established. Then, using this polymer chain model, a stochastic thermal fluctuation-driven chain rupture framework is developed. This framework is based upon a force-modified tilted bond potential that accounts for distortional bond potential energy, allowing for the derivation and subsequent calculation of the dissipated chain scission energy. Here, the cases of rate-dependent and rate-independent scission are accounted for throughout the rupture framework. The impact of Kuhn segment number on chain rupture behavior is also investigated. The model is fit to single chain mechanical response data collected from atomic force microscopy tensile tests for validation and to glean deeper insight into the molecular physics taking place. Due to their analytical nature, this polymer chain model and the associated rupture framework can in the future be implemented in finite element models accounting for fracture and fatigue in polydisperse elastomer networks.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A probabilistic creep model incorporating test condition, initial damage, and material property uncertainty

Uncertainty is prevalent in the creep resistance of alloys, where at elevated temperature and low pressure, rupture can range across logarithmic decades. In this study, a probabilistic continuum-damage-mechanics (CDM)-based model is derived to capture the uncertainty of creep resistance. To meet this objective, creep data for alloy 304 Stainless Steel is gathered. A constitutive model, “Sinh”, is calibrated deterministically to determine the statistical variability of the material properties. Three sources of uncertainty are injected into the model: test condition (stress and temperature), initial damage, and material properties. Probabilistic simulations are carried out by (a) calibrating probability distribution functions (pdfs) for each source of uncertainty (b) randomly sampling the pdfs using Monte Carlo methods and (c) executing simulations to replicate the uncertain creep behavior. A sensitivity analysis is performed to evaluate the relative effect of each source of uncertainty. In full probabilistic simulations, the cumulative uncertainty of creep behavior is evaluated. The probabilistic model accurately predicts the creep deformation and rupture of the available experiments. The probabilistic model is validated for interpolation but lacks extrapolation ability. Several future works are proposed to further improve the model.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Unitary Bethe-Salpeter Methods in Two- and Three-Body Systems

The study of resonances, unstable particles formed in particle scattering, is motivated by the questions about the strong interaction and the composition of hadrons. In order to advance this study in the intermediate energy region, a variety of techniques are used. In this thesis, we present work done on two different analyses that use the principle of unitarity and the Bethe-Salpeter equation to study the resonances Lambda(1405), Sigma(1385), and a1(1260). Firstly, we perform a simultaneous analysis of Sand P-waves of the Strangeness = -1 two-body meson-baryon scattering amplitude using all low-energy data. For the first time, differential cross section data are included for chiral unitary coupled-channel models. From this model, S- and P-wave amplitudes are extracted and we observe both well-known I(JP)=0(1/2^-) S-wave states as well as a new I(JP)=1(1/2^+) state absent in quark models and lattice QCD results. Multiple statistical and phenomenological tests suggest that, while the data clearly require an I =1 P-wave resonance, the new state just accounts for the absence of the decuplet Sigma(1385)3/2+ in the model which is subsequently included in the parameterization. Secondly, we formulate the final state interaction of the a1(1260) resonance decay in a manifestly three-body-unitary parameterization and fit it to the a1(1260) lineshape measured by the ALEPH experiment. Dalitz plots calculated from this fit are presented. The work demonstrates the feasibility to numerically solve a previously derived amplitude and its generalization to isobars with spin and coupled channels. The model is a good test case because it can also be applied to other meson decays including exotic states and modified for the finite-volume problem as it arises in lattice QCD due to its manifest unitarity. The understanding of the resonances being analyzed in both the two-body work and the three-body work gives a better understanding of intermediate energy QCD.

Sadasivan, Daniel↗

DOE OSTI2021

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. In this work, we develop a workflow based on a machine-learning-based analysis of scanning tunneling microscopy images to reconstruct the atomic and adatom positions, and a Bayesian optimization procedure to minimize statistical distance between the chosen physical models and experimental observations. We optimize the parameters of a 2- and 3-parameter Ising model describing surface ordering and use the derived generative model to make predictions across the parameter space. For concentration dependence, we compare the predicted morphologies at different adatom concentrations with the dissimilar regions on the sample surfaces that serendipitously had different adatom concentrations. The proposed workflow can be used to reconstruct the thermodynamic models and associated uncertainties from the experimental observations of materials microstructures. The code used in the manuscript is available at https://github.com/saimani5/Adatom_interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗