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At least 469 records · Page 26

Complementing Dynamical Downscaling With Super‐Resolution Convolutional Neural Networks

Despite advancements in Artificial Intelligence (AI) methods for climate downscaling, significant challenges remain for their practicality in climate research. Current AI-methods exhibit notable limitations, such as limited application in downscaling Global Climate Models (GCMs), and accurately representing extremes. To address these challenges, we implement an AI-based methodology using super-resolution convolutional neural networks (SRCNN), trained and evaluated on 40 years of daily precipitation data from a reanalysis and a high-resolution dynamically downscaled counterpart. The dynamical downscaled simulations, constrained using spectral nudging, enable the replication of historical events at a higher resolution. This allows the SRCNN to emulate dynamical downscaling effectively. Modifications, such as incorporating elevation data and data pre-processing enhances overall model performance, while using exponential and quantile loss functions improve the simulation of extremes. Our findings show SRCNN models efficiently and skillfully downscale precipitation from GCMs. Future work will expand this methodology to downscale additional variables for future climate projections.

54 ENVIRONMENTAL SCIENCES↗

An in silico method to assess antibody fragment polyreactivity

Antibodies are essential biological research tools and important therapeutic agents, but some exhibit non-specific binding to off-target proteins and other biomolecules. Such polyreactive antibodies compromise screening pipelines, lead to incorrect and irreproducible experimental results, and are generally intractable for clinical development. Here, we design a set of experiments using a diverse naïve synthetic camelid antibody fragment (nanobody) library to enable machine learning models to accurately assess polyreactivity from protein sequence (AUC > 0.8). Moreover, our models provide quantitative scoring metrics that predict the effect of amino acid substitutions on polyreactivity. We experimentally test our models’ performance on three independent nanobody scaffolds, where over 90% of predicted substitutions successfully reduced polyreactivity. Importantly, the models allow us to diminish the polyreactivity of an angiotensin II type I receptor antagonist nanobody, without compromising its functional properties. We provide a companion web-server that offers a straightforward means of predicting polyreactivity and polyreactivity-reducing mutations for any given nanobody sequence.

60 APPLIED LIFE SCIENCES↗

The effect of relative humidity and temperature on the response of stomatal conductance to vapor pressure deficit in tropical trees

Understanding how leaf gas exchange responds to changes in vapor pressure deficit (VPD) is key to predicting tropical forest resilience to climate change. Stomata regulate leaf water and CO2 diffusion, and respond to changes in temperature and relative humidity (RH), two drivers of VPD. At high temperatures, the cuticular pathway may also become significant and participate in the overall leaf conductance. Here, we measured gas exchange under light and dark conditions to investigate the stomatal and cuticular responses to temperature and RH on detached branches in five tropical tree species. Leaf conductance in the dark, when stomata are essentially closed, was not markedly impacted by temperature and RH, suggesting a minimal response of the cuticular pathway to these conditions. We compared six steady-state conductance models incorporating different effects of photosynthesis and evaporative demand on stomatal control. All models performed well (residual standard deviation, σ, < 0.025 mol m-2 s-1), but the best-fitting model (σ = 0.017 mol m-2 s-1) used a nonlinear relationship between photosynthesis and stomatal conductance and incorporated RH rather than vapor pressure difference. All models overestimated the steady-state conductance at high RH. Furthermore, leaf conductance immediately increased after a decrease in RH (wrong-way response), but not after an increase in leaf temperature. This suggests that the mechanisms underlying stomatal response to VPD need further investigation. The non-linear coupling between photosynthetic rate and stomatal conductance indicates a sharper physiological response than previously acknowledged.

Lamour, Julien↗

Automatic Waveform Quality Control for Surface Waves Using Machine Learning

Surface-wave seismograms are widely used by researchers to study Earth’s interior and earthquakes. To extract information reliably and robustly from a suite of surface waveforms, the signals require quality control screening to reduce artifacts from signal complexity and noise. This process has usually been completed by human experts labeling each waveform visually, which is time consuming and tedious for large data sets. We explore automated approaches to improve the efficiency of waveform quality control processing by investigating logistic regression, support vector machines, K-nearest neighbors, random forests (RF), and artificial neural networks (ANN) algorithms. To speed up signal quality assessment, we trained these five machine learning (ML) methods using nearly 400,000 human-labeled waveforms. The ANN and RF models outperformed other algorithms and achieved a test accuracy of 92%. We evaluated these two best-performing models using seismic events from geographic regions not used for training. The results show that the two trained models agree with labels from human analysts but required only 0.4% of the time. Although the original (human) quality assignments assessed general waveform signal-to-noise, the ANN or RF labels can help facilitate detailed waveform analysis. Our investigations demonstrate the capability of the automated processing using these two ML models to reduce outliers in surface-wave-related measurements without human quality control screening.

58 GEOSCIENCES↗

Meeting Global Health Needs via Infectious Disease Forecasting: Development of a Reliable Data-Driven Framework

Infectious diseases (IDs) have a significant detrimental impact on global health. Timely and accurate ID forecasting can result in more informed implementation of control measures and prevention policies. To meet the operational decision-making needs of real-world circumstances, we aimed to build a standardized, reliable, and trustworthy ID forecasting pipeline and visualization dashboard that is generalizable across a wide range of modeling techniques, IDs, and global locations. We forecasted 6 diverse, zoonotic diseases (brucellosis, campylobacteriosis, Middle East respiratory syndrome, Q fever, tick-borne encephalitis, and tularemia) across 4 continents and 8 countries. We included a wide range of statistical, machine learning, and deep learning models (n=9) and trained them on a multitude of features (average n=2326) within the One Health landscape, including demography, landscape, climate, and socioeconomic factors. The pipeline and dashboard were created in consideration of crucial operational metrics—prediction accuracy, computational efficiency, spatiotemporal generalizability, uncertainty quantification, and interpretability—which are essential to strategic data-driven decisions. While no single best model was suitable for all disease, region, and country combinations, our ensemble technique selects the best-performing model for each given scenario to achieve the closest prediction. For new or emerging diseases in a region, the ensemble model can predict how the disease may behave in the new region using a pretrained model from a similar region with a history of that disease. The data visualization dashboard provides a clean interface of important analytical metrics, such as ID temporal patterns, forecasts, prediction uncertainties, and model feature importance across all geographic locations and disease combinations. As the need for real-time, operational ID forecasting capabilities increases, this standardized and automated platform for data collection, analysis, and reporting is a major step forward in enabling evidence-based public health decisions and policies for the prevention and mitigation of future ID outbreaks.

60 APPLIED LIFE SCIENCES↗

Methods for Incorporating Model Uncertainty into Exoplanet Atmospheric Analysis

A key goal of exoplanet spectroscopy is to measure atmospheric properties, such as abundances of chemical species, in order to connect them to our understanding of atmospheric physics and planet formation. In this new era of high-quality JWST data, it is paramount that these measurement methods are robust. When comparing atmospheric models to observations, multiple candidate models may produce reasonable fits to the data. Typically, conclusions are reached by selecting the best-performing model according to some metric. This ignores model uncertainty in favor of specific model assumptions, potentially leading to measured atmospheric properties that are overconfident and/or incorrect. In this paper, we compare three ensemble methods for addressing model uncertainty by combining posterior distributions from multiple analyses: Bayesian model averaging, a variant of Bayesian model averaging using leave-one-out predictive densities, and stacking of predictive distributions. We demonstrate these methods by fitting the Hubble Space Telescope (HST) + Spitzer transmission spectrum of the hot Jupiter HD 209458b using models with different cloud and haze prescriptions. All of our ensemble methods lead to uncertainties on retrieved parameters that are larger but more realistic and consistent with physical and chemical expectations. Since they have not typically accounted for model uncertainty, uncertainties of retrieved parameters from HST spectra have likely been underreported. We recommend stacking as the most robust model combination method. Our methods can be used to combine results from independent retrieval codes and from different models within one code. They are also widely applicable to other exoplanet analysis processes, such as combining results from different data reductions.

79 ASTRONOMY AND ASTROPHYSICS↗

Ultrasonic Transducer Irradiation Test Results

Ultrasonic technologies offer the potential for high accuracy and resolution in-pile measurement of a range of parameters, including geometry changes, temperature, crack initiation and growth, gas pressure and composition, and microstructural changes. Many Department of Energy-Office of Nuclear Energy (DOE-NE) programs are exploring the use of ultrasonic technologies to provide enhanced sensors for in-pile instrumentation during irradiation testing. For example, the ability of small diameter ultrasonic thermometers (UTs) to provide a temperature profile in candidate metallic and oxide fuel would provide much needed data for validating new fuel performance models. These efforts are limited by the lack of identified ultrasonic transducer materials capable of long term performance under irradiation test conditions. To address this need, the Pennsylvania State University (PSU) was awarded an Advanced Test Reactor National Scientific User Facility (ATR NSUF) project to evaluate the performance of promising magnetostrictive and piezoelectric transducers in the Massachusetts Institute of Technology Research Reactor (MITR) up to a fast fluence of at least 1021 n/cm2 . A multi-National Laboratory collaboration funded by the Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program also provided initial support for this effort. This irradiation, which started in February 2014, is an instrumented lead test and real-time transducer performance data are collected along with temperature and neutron and gamma flux data. The irradiation is ongoing and will continue to approximately mid-2015. To date, very encouraging results have been attained as several transducers continue to operate under irradiation.

Daw, Joshua↗

Using Ultrasound Image Augmentation and Ensemble Predictions to Prevent Machine-Learning Model Overfitting

Deep learning predictive models have the potential to simplify and automate medical imaging diagnostics by lowering the skill threshold for image interpretation. However, this requires predictive models that are generalized to handle subject variability as seen clinically. Here, we highlight methods to improve test accuracy of an image classifier model for shrapnel identification using tissue phantom image sets. Using a previously developed image classifier neural network—termed ShrapML—blind test accuracy was less than 70% and was variable depending on the training/test data setup, as determined by a leave one subject out (LOSO) holdout methodology. Introduction of affine transformations for image augmentation or MixUp methodologies to generate additional training sets improved model performance and overall accuracy improved to 75%. Further improvements were made by aggregating predictions across five LOSO holdouts. This was done by bagging confidences or predictions from all LOSOs or the top-3 LOSO confidence models for each image prediction. Top-3 LOSO confidence bagging performed best, with test accuracy improved to greater than 85% accuracy for two different blind tissue phantoms. This was confirmed by gradient-weighted class activation mapping to highlight that the image classifier was tracking shrapnel in the image sets. Overall, data augmentation and ensemble prediction approaches were suitable for creating more generalized predictive models for ultrasound image analysis, a critical step for real-time diagnostic deployment.

60 APPLIED LIFE SCIENCES↗

Tokamak divertor plasma emulation with machine learning

Abstract Future tokamak devices that aim to create conditions relevant to power plant operations must consider strategies for mitigating damage to plasma facing components in the divertor. One of the goals of MAST-U tokamak operations is to inform these considerations by researching advanced divertor configurations that aid stable plasma detachment. Machine design, scenario planning and detachment control would all greatly benefit from tools that enable rapid calculation of scenario-relevant quantities given some input parameters. This paper presents a method for generating large, simulated scrape-off layer data sets, which was applied to generate a data set of steady-state Hermes-3 simulations of the MAST-U tokamak. A machine learning model was constructed using a Bayesian approach to hyperparameter optimisation to predict diagnosable output quantities given control-relevant input features. The resulting best-performing model, which is based on a feedforward neural network, achieves high accuracy when predicting electron temperature at the divertor target and carbon impurity radiation front position and runs in around 1 ms in inference mode. Techniques for interpreting the predictions made by the model were applied, and a high-resolution parameter scan of upstream conditions was performed to demonstrate the utility of rapidly generating accurate predictions using the emulator. This work represents a step forward in the design of machine learning-driven emulators of tokamak exhaust simulation codes in operational modes relevant to divertor detachment control and plasma scenario design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Online thermal profile prediction for large format additive manufacturing: A hybrid CNN-LSTM based approach

Large format additive manufacturing (LFAM) is an advanced 3D printing technique that efficiently fabricates large-scale components through a layer-by-layer extrusion and deposition process. Accurate surface layer temperature monitoring is essential to prevent manufacturing failures and ensure final product quality. Traditional physics-based offline approaches for simulating thermal behavior are often inefficient and complex, posing challenges on real-time, in-situ monitoring. Here, to address this, we propose a data-driven hybrid CNN-LSTM model to predict sequential thermal images of arbitrary length using real-time infrared thermal imaging. In this approach, a Convolutional Neural Networks (CNN) is trained offline to capture spatial features, reduce dimensional complexity, and enhance time efficiency, while a stacked Long Short-Term Memory (LSTM) is applied online to capture temporal information for improved prediction of future thermal behavior in subsequent printing layers. Model performance is evaluated using MSE, SSIM, and PSNR metrics and is benchmarked against stacked LSTM and convolutional LSTM models, demonstrating superior accuracy and applicability. Additionally, to mitigate noise from moving extruders and gantry backgrounds in thermal images, a fine-tuned semantic segmentation model is implemented offline to extract printing geometry, enabling precise temperature tracking along the tool path for further thermal analysis. The frameworks developed in this study significantly advance temperature monitoring, thermal analysis, and in-situ manufacturing control for LFAM, bridging the gap between theoretical modeling and practical application.

Geometry extraction↗

A novel machine learning based identification of potential adopter of rooftop solar photovoltaics

With the proliferation of rooftop solar photovoltaic installations, there is a need to proactively predict consumer potential for solar photovoltaic adoption, for improved electric utility planning and operation. Traditional analytical modeling approaches are limited to a few survey features and a larger part of the survey would remain untouched by the decision model. This article presents a novel, data-driven modeling approach that strategically prunes a large set of consumer profile features using a machine learning framework to train a model for predicting potential solar adoption. The approach utilizes the Gradient Boosting Decision Tree model through a Light Gradient Boosting framework that improves significantly over the poor prediction accuracy of the existing approaches. Model training using focal-loss based supervision is used to overcome the difficulty in identifying the potential adopters that is inherent in conventional data-driven models. In addition, to overcome possible data sparsity in a limited survey sample, a Generative Adversarial Network is presented to create synthetic user samples and its effectiveness on model performance is assessed. A Bayesian optimization approach is used to systematically arrive at the hyperparameters of the proposed model. Validation of the presented approach on a survey data collected by the National Rural Electric Cooperative Association in Virginia in 2018 demonstrates the excellent predictive capability of the machine learning based approach to modeling solar adoption reliably.

14 SOLAR ENERGY↗

Balance of Plant Modeling and Real-Time Hardware-in-the-Loop Integration with the Microreactor Automated Control System

The advent of novel microreactor technology has driven a focused effort to explore safety and efficiency improvements that can be achieved through the use of automated system control. Development of control strategies, especially for initial demonstration, requires an adequate surrogate environment to safely research failure modes and control integration with realistic hardware delay. However, efficiency gains from control strategies are improved when the scope of controller action is expanded to include system-level dynamics such as downstream heat extraction and mass flow. For this reason, a balance-of-plant (BOP) model of a representative microreactor system has been developed using the TRANsient Simulation Framework of Reconfigurable Models library in Modelica. This model captures a reactor and primary NaK coolant loop that represent corresponding system components of the Microreactor Applications Research Validation and EvaLuation (MARVEL) design as well as a secondary coolant loop and heat extraction representative of the Microreactor Agile Non-Nuclear Experimental Test Bed (MAGNET). This model configuration allows for hardware-in-the-loop (HIL) integration with microreactor automated control system (MACS) hardware in real time through a Python-based gRPC client. Real-time simulation of model performance with emulated hardware and communication delay suggests that under independent proportional-integral-derivative control of BOP model drum dynamics and downstream heat extraction, stable power load following is achievable. A slight delay in load following, filtering of high-frequency dynamics, and localized temperature fluctation suggest room for improvement through the development of higher-level control strategies. The simulated coupling of the MAGNET facility lays the groundwork for future digital twin analysis with a coupled MACS-MAGNET HIL demonstration.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗

Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing this vision requires both providing detailed uncertainty quantification (model prediction errors and domain of applicability) and making models readily usable. At present, it is common practice in the community to assess ML model performance only in terms of prediction accuracy (e.g. mean absolute error), while neglecting detailed uncertainty quantification and robust model accessibility and usability. Here, we demonstrate a practical method for realizing both uncertainty and accessibility features with a large set of models. We develop random forest ML models for 33 materials properties spanning an array of data sources (computational and experimental) and property types (electrical, mechanical, thermodynamic, etc). All models have calibrated ensemble error bars to quantify prediction uncertainty and domain of applicability guidance enabled by kernel-density-estimate-based feature distance measures. All data and models are publicly hosted on the Garden-AI infrastructure, which provides an easy-to-use, persistent interface for model dissemination that permits models to be invoked with only a few lines of Python code. We demonstrate the power of this approach by using our models to conduct a fully ML-based materials discovery exercise to search for new stable, highly active perovskite oxide catalyst materials.

domain of applicability↗

Expanded verification and validation studies of hypersonic aerodynamics with multiple physics-fidelity models

Hypersonic aerothermodynamics is an important domain of modern multiphysics simulation. The Multi-Fidelity Toolkit is a simulation tool being developed at Sandia National Laboratories to predict aerodynamic properties for compressible flows from a range of physics fidelities and computational speeds. These models include the Reynolds-averaged Navier–Stokes (RANS) equations, the Euler equations with momentum-energy integral technique (MEIT), and modified Newtonian aerodynamics with flat-plate boundary layer (MNA+FPBL) equations, and they can be invoked independently or coupled with hierarchical Kriging to interpolate between high-fidelity simulations using lower-fidelity data. However, as with any new simulation capability, verification and validation are necessary to gather credibility evidence. This work describes formal code- and solution-verification activities, as well as model validation with uncertainty considerations. Code verification activities on the MNA+FPBL model build on previous work by focusing on the viscous portion of the model. Viscous quantities of interest are compared against those from an analytical solution for flat-plate, inclined-plate, and cone geometries. The code verification methodology for the MEIT model is also presented. Test setup and results of code verification tests on the laminar and turbulent models within MEIT are shown. Solution-verification activities include grid-refinement studies on simulations that model the HIFiRE-1 wind tunnel experiments. These experiments are used for validation of all model fidelities. A thorough validation comparison with prediction error and uncertainty is also presented. Three additional HIFiRE-1 experimental runs are simulated in this study, and the solution verification and validation work examines the effects of the associated parameter changes on model performance. Finally, a study is presented that compares the computational costs and fidelities from each of the different models.

42 ENGINEERING↗

Improving Prediction of Peroxide Value of Edible Oils Using Regularized Regression Models

We present four unique prediction techniques, combined with multiple data pre-processing methods, utilizing a wide range of both oil types and oil peroxide values (PV) as well as incorporating natural aging for peroxide creation. Samples were PV assayed using a standard starch titration method, AOCS Method Cd 8-53, and used as a verified reference method for PV determination. Near-infrared (NIR) spectra were collected from each sample in two unique optical pathlengths (OPLs), 2 and 24 mm, then fused into a third distinct set. All three sets were used in partial least squares (PLS) regression, ridge regression, LASSO regression, and elastic net regression model calculation. While no individual regression model was established as the best, global models for each regression type and pre-processing method show good agreement between all regression types when performed in their optimal scenarios. Furthermore, small spectral window size boxcar averaging shows prediction accuracy improvements for edible oil PVs. Best-performing models for each regression type are: PLS regression, 25 point boxcar window fused OPL spectral information RMSEP = 2.50; ridge regression, 5 point boxcar window, 24 mm OPL, RMSEP = 2.20; LASSO raw spectral information, 24 mm OPL, RMSEP = 1.80; and elastic net, 10 point boxcar window, 24 mm OPL, RMSEP = 1.91. The results show promising advancements in the development of a full global model for PV determination of edible oils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrogen Storage for Load-Following and Clean Power: Duct-firing of Hydrogen to Improve the Capacity Factor of NGCC Plants (Final Report, Phase I Conceptual Study)

The 12-month Feasibility study in Phase I study was completed and confirmed the system is feasible and the proposed system is an improvement over alternate low carbon dispatchable power options. Our demonstration will include 54 MWh of hydrogen storage. CO 2 capture inherent to the CHG process can capture 90% of the CO 2 (with upgrades to >98%) in a commercial system (~300 MWth) for sequestration or other uses. The hydrogen will be utilized in a duct burner in a Heat Recovery Steam Generator (HRSG) integrated with the existing Southern Company fossil asset. Here, the firing rate of the duct burner is varied to let the plant respond to fluctuations of electrical load. However, H 2 production is relatively constant by storing H 2 , and revenues are improved by arbitrage between use of low-cost off-peak variable electricity generation or use of stored H 2 under peak demand. The study enabled the fidelity of the concept to be improved and allowed identification of the requirements for the system. Defining the individual system and component requirements was performed via system requirements review with the whole team. These requirements were then incorporated into/iterated with our Heat & Mass Balance models and process flow diagrams were generated to reflect the overall system. This information was then used to complete the TEA and show economic feasibility. Our system generates power at 17.4% lower cost than other low carbon approaches for the H 2 generation, H 2 compression and storage, carbon sequestration, and HRSG added electricity production for a large-scale duct-fired system. Our team recommends completing the Phase II Pre-FEED study for the proposed system as the next step for the project and its tasks will achieve the overall objective and be ready to launch the FEED. The Pre-FEED tasks include updating the requirements, Concept of Operations, plant scope/process description, component modeling, system modeling, performance estimates, emission estimates, block flow diagrams, fluid/process conditions (PFD), utility usage, and facility sizing/definition. The approach will be to complete these updates in a greater level of detail for the selected site. The approach for developing the EIV is to use the updated results, including model outputs, for carbon dioxide and waste streams.

03 NATURAL GAS↗

Exploring 2D X-ray diffraction phase fraction analysis with convolutional neural networks: Insights from kinematic-diffraction simulations

Abstract Deep-learning models are effective for analyzing the complex information in 2D X-ray diffraction (XRD) patterns. Accurately collecting parameters of the material sample is crucial during model training, significantly impacting model performance. In this study, we employ a kinematic-diffraction simulator to generate simulated 2D XRD patterns for Ti–6Al–4V alloy, allowing precise control of sample parameters. These simulated patterns are used to train convolutional neural networks, predicting $$\upbeta$$ β -phase volume fractions. The training data set consists exclusively of 2D XRD patterns with pure $$\upalpha$$ α - or pure $$\upbeta$$ β -phase, while the testing set incorporates patterns with intermediate phase volume fraction. In particular, we investigate how the architectures of the model influence prediction reliability and computational performance. Experimental results reveal that, with appropriate training, the convolutional neural network accurately detects intermediate phase volume fractions even trained with only pure-phase patterns, achieving a mean square error accuracy of $$9.4 \times 10^{-4}$$ 9.4 × 10 - 4 . Graphical abstract

Yue, Weiqi↗

Radiation driven diffusion in γU-Mo

A monolithic fuel design based on a U-Mo alloy has been selected as the fuel type for conversion of the United States High-Performance Research Reactors (HPRRs). A critical phenomenon of interest with U-Mo monolithic fuel is the large amount of swelling that takes place during operation, particularly at high fission densities. The accurate prediction of fuel evolution under irradiation requires implementation of correct thermodynamic and kinetic properties into mesoscale and continuum level fuel performance modeling codes. One such property where there exists incomplete data is the diffusion of relevant species under irradiation. Fuel performance swelling predictions rely on an accurate representation of diffusion in order to determine the rate of fission gas swelling and the local microstructural evolution. In this work, we present molecular dynamics simulations of the radiation driven diffusion of U, Mo and Xe in U-Mo nuclear fuels. Diffusion coefficients for each species are determined over a range of temperatures and compositions. In this work, updated diffusion coefficients are presented that are applicable under irradiation that incorporate both intrinsic and radiation driven diffusion.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗