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At least 505 records · Page 28

Implementation of stacked ensemble machine learning for the detection of surrogate plutonium contamination in soil via LIBS

Supervised machine learning methods have demonstrated increased utility for the quantification of lanthanide and actinide elements in atomic spectroscopy applications. This study implements laser-induced breakdown spectroscopy (LIBS) for the identification of plutonium surrogate material (CeO 2 ) in soil matrices by training supervised machine learning methods on the recorded spectral data. A bagged ensemble using Random Forest yields the highest sensitivity predictions with a detection limit of 0.015 wt.% CeO 2 . However, high precision in Ce content prediction required the use of a stacked ensemble regression, which provided the superlative Ce quantification model with an error of 0.107% and a detection limit of 0.022 wt.%. Furthermore, the high performance of the stacked ensemble demonstrates its potential to enhance the accuracy and sensitivity of nuclear contaminant detection using field-deployable spectroscopic analyzers in real-world scenarios.

47 OTHER INSTRUMENTATION↗

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴ speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously previously impossible with conventional tools while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗

Machine learning models for maintenance cost estimation in delivery trucks using diesel and natural gas fuels

The maintenance costs can represent about 15%–60% of the cost of produced goods depending on the type of goods transported. To comply with stringent emissions regulations, diesel engines are incorporated with complex after-treatment systems that demand increased maintenance. The availability of alternative fuels such as natural gas and propane has fostered the natural gas and propane powertrain systems as well as electrification options for heavy- and medium-duty vehicles. A critical barrier to adopting alternative fuel vehicles has been the lack of knowledge on comparative vehicle maintenance/repair costs with conventional diesel. Moreover, the region of operation, the type of vehicle operation, and seasonal temperature changes also affect the duty cycle which impacts the maintenance and repair costs. This study focuses on estimating the cost-per-mile for heavy-duty vehicles using machine learning models such as random forest, xgboost, neural networks, and a super-learner model. The super-learner model achieved an error as low as 0.0068 $/mile for mean absolute error and 0.0086 $/mile for root mean square error with a coefficient of determination/R-Squared of 97.28%. Specifically, the paper investigates the data collected from the maintenance and repair costs associated with delivery trucks using diesel and natural gas fuels. Since the availability of data is the major constraint, we leveraged the data collected by West Virginia University and the partnership with fleet companies. This allows for additional information related to maintenance costs and fleet-specific maintenance practices of alternative fuel vehicles. This study promotes clean fuel technologies and enables fleet management companies to adopt alternative fuel vehicles in case of similar or lower cost of maintenance compared to diesel vehicles resulting in reduced emissions and total cost of ownership.

Katreddi, Sasanka↗

Shedding light on the 239Pu fission source term with new high-precision experiments and advanced fission modeling

In the last decade, there has been a renaissance of fission research resulting in new high-precision experiments and advanced fission modeling. For instance, the Chi-Nu and CEA teams supplied, for the first time, the 239 Pu prompt fission neutron spectrum (PFNS) for broad ranges of incident and outgoing neutron energies. The CEA team also measured 239 Pu average prompt neutron multiplicities, ν ̄ p , with lower statistical uncertainties and a technique significantly different than the one used in the past. The NIFFTE collaboration provided 239 Pu( n ,f)/ 235 U( n ,f) cross section shape ratios with uncertainties below 1% utilizing a novel detector type. Advanced fission event generators were developed, among them CGMF, FIFRELIN, FREYA, and GEF, which calculate post-scission fission observables in a correlated manner. These new experimental data and more consistent fission models change the evaluated PFNS, ν ̄ p , and ( n ,f) cross sections, some only modestly, compared to ENDF/B-VIII.0. In turn, the individual new nuclear data distinctly change simulated effective neutron multiplication factors of fast critical assemblies, but their combined impact is small, while affecting the prediction of LLNL pulsed sphere neutron leakage spectra and reaction rates only within experimental uncertainties. Also, the parameters obtained from fitting to ν ̄ p reproduce various post-scission fission observables within the uncertainties of experimental data. This indicates that new differential experiments and consistent fission modeling reduce compensating errors present in ENDF/B-VIII.0.

fission cross section↗

Bayesian Exploration of Phenomenological EoS of Neutron/Hybrid Stars with Recent Observations

The description of the stellar interior of compact stars remains as a big challenge for the nuclear astrophysics community. The consolidated knowledge is restricted to density regions around the saturation of hadronic matter ρ 0 =2.8 × 10 14 g cm -3 , regimes where our nuclear models are successfully applied. As one moves towards higher densities and extreme conditions up to the quark/gluons deconfinement, little can be said about the microphysics of the equation of state (EoS). Here, we employ a Markov Chain Monte Carlo (MCMC) strategy to access the variability at high density regions of polytropic piecewise models for neutron star (NS) EoS or possible hybrid stars, i.e., a NS with a small quark-matter core. With a fixed description of the hadronic matter for low density, below the nuclear saturation density, we explore a variety of models for the high density regimes leading to stellar masses near to 2.5 M ⊙ , in accordance with the observations of massive pulsars. The models are constrained, including the observation of the merger of neutrons stars from VIRGO-LIGO and with the pulsar observed by NICER. In addition, we also discuss the possibility of the use of a Bayesian power regression model with heteroscedastic error. The set of EoS from the Laser Interferometer Gravitational-Wave Observatory (LIGO) was used as input and treated as the data set for the testing case.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

New Pulsed Neutron Die-Away Experiments in Light Water

Thermal neutron scattering laws are important data for many nuclear science and engineering applications, especially criticality safety. Recently, pulsed-neutron die-away experiments have been proposed and used as an experiment to validate thermal neutron scattering laws. These experiments involve irradiating a target moderating material with pulses of neutrons from a neutron generator. The physics of thermal scattering greatly affect how the neutron population in the target exponentially decays via absorption and leakage. Herein, we present experimental results from a new pulsed-neutron die-away experiment of light water that was performed at Lawrence Livermore National Laboratory. The experiments were done with cylindrical targets of varying dimensions to modulate the experiment’s sensitivity to thermal scattering and to absorption. We compare the measured integral parameter of the experiment to simulations with MCNP6.2 ® and to past experiments in literature. The integral parameters that were more sensitive to TSLs showed a larger bias. This validation study is known to have errors because the model of the experiment lacks key features about the detectors and neutron generator. These features will be included in the final benchmark evaluation of the experiment which will be submitted to the International Criticality Safety Benchmark Evaluation Project.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴× speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously—previously impossible with conventional tools—while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗

A stochastic model of future extreme temperature events for infrastructure analysis

Applying extreme temperature events for future conditions is not straightforward for infrastructure resilience analyses. This work introduces a stochastic model that fills this gap. The model uses at least 50 years of daily extreme temperature records, climate normals with 10%-90% confidence intervals, and shifts/offsets for increased frequency and intensity of heat wave events. Intensity and frequency are shifted based on surface temperature anomaly from 1850-1900 for 32 models from CMIP6. A case study for Worcester, Massachusetts passed 85% of cases using the two-sided Kolmogorov-Smirnov -value test with 95% confidence for both temperature and duration. Future shifts for several climate scenarios to 2020, 2040, 2060, and 2080 had acceptable errors between the shifted model and 10- and 50-year extreme temperature event thresholds with the largest error being 2.67 degrees C. The model is likely to be flexible enough for other patterns of extreme weather such as extreme precipitation and hurricanes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Catalytic resonance theory for parametric uncertainty of programmable catalysis

Microkinetic models are useful tools for screening catalytic materials; however, errors in their input parameters can lead to significant uncertainty in model predictions of catalyst performance. Here, in this work, we investigate the impact of linear scaling and Brønsted-Evans-Polanyi relation parametric uncertainty on microkinetic predictions of programmable-catalyst performance. Two case studies are considered: a generic A-to-B prototype reaction and the oxygen evolution reaction (OER). The results show that error-unaware models can accurately predict trends and, for the prototype reaction, values of optimal waveform parameters. The specific model parameters driving output uncertainty are identified via variance-based global sensitivity analysis. However, predictions of dynamic rate enhancement can decrease when uncertainty is propagated into the models. In both cases, we identify operating conditions where the programmable catalyst achieves a rate enhancement of at least one order of magnitude despite parametric uncertainty in the model, supporting programmable catalysis as a viable strategy for exceeding the Sabatier limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

EPIsembleVis: A geo-visual analysis and comparison of the prediction ensembles of multiple COVID-19 models

In this work, we present EPIsembleVis, a web-based comparative visual analysis tool for evaluating the consistency of multiple COVID-19 prediction models. Our approach analyzes a collection of COVID-19 predictions from different epidemiological models as an ensemble and utilizes two metrics to quantify model performance. These metrics include (a) prediction uncertainty (represented as the dispersion of predictions in each ensemble) and (b) prediction error (calculated by comparing individual model predictions with the recorded data). Through an interactive visual interface, our approach provides a data-driven workflow for (a) selecting and constructing the COVID-19 model prediction ensemble based on the spatiotemporal overlap of available predictions of multiple epidemiological models, (b) quantifying the model performance using both the uncertainty of each model prediction ensemble, and the error of each ensemble member that represents individual model predictions, and (c) visualizing the spatiotemporal variability in the projection performance of individual models using a suite of novel ensemble visualization techniques, such as the data availability map, a spatiotemporal textured-tile calendar, multivariate rose chart, and time-series leaflet glyph. We demonstrate the capability of our ensemble visual interface through a case study that investigates the performance of weekly COVID-19 predictions, which are provided through the COVID-19 Forecast Hub UMass-Amherst Influenza Forecasting Center of Excellence [47] for the United States and United States Territories. The EPIsembleVis tool is implemented using open-source web technologies and adaptive system design, rendering it interoperable with Elasticsearch and Kibana for automatically ingesting COVID-19 predictions from online repositories, and it is generalizable for analyzing worldwide projections from more epidemiological models.

60 APPLIED LIFE SCIENCES↗

Understanding Biases in Simulated Cloud Radiative Effects in E3SMv3

This study systematically investigates biases in cloud radiative effects (CREs) within the recently released Energy Exascale Earth System Model version 3 (E3SMv3). Compared to its previous version (E3SMv2), E3SMv3 shows excessively strong shortwave CRE over tropical and subtropical oceans, the Southern Ocean, and the Northern Hemisphere storm tracks, which is primarily caused by an overestimation of optically intermediate low clouds. The model also displays excessive longwave CRE over the Maritime Continent and other tropical deep convection regions, resulting from an overestimation of optically thick high clouds. Implementing the Predicted Particle Properties (P3) scheme for stratiform clouds played the most significant role in these cloud changes. In addition, using a double-moment scheme for convective clouds contributed to the increase in intermediate low clouds and optically thick clouds in tropical deep convection regions. Error metrics for total cloud amount (E TCA ), cloud properties (E ctp-τ ), and cloud properties weighted by their SW and LW radiative impacts (E SW and E LW ) indicate that E3SMv3's ability to reproduce observed cloud radiative effect of low, middle, and high clouds has not been improved compared to E3SMv2. Nevertheless, the performance of E3SMv3 remains well within the spread of CMIP6 models, with E SW and E LW values smaller than those in most CMIP6 models. This study underscores the importance of integrating diverse satellite observations for robust cloud evaluation and using cloud-radiation relationships as consistency check for model errors. It suggests that further model developments focus on improving cloud microphysics and their interactions with radiation.

Environmental sciences↗

Ch3MS-RF: a random forest model for chemical characterization and improved quantification of unidentified atmospheric organics detected by chromatography–mass spectrometry techniques

Abstract. The chemical composition of ambient organic aerosols plays a critical role in driving their climate and health-relevant properties and holds important clues to the sources and formation mechanisms of secondary aerosol material. In most ambient atmospheric environments, this composition remains incompletely characterized, with the number of identifiable species consistently outnumbered by those that have no mass spectral matches in the literature or the National Institute of Standards and Technology/National Institutes of Health/Environmental Protection Agency (NIST/NIH/EPA) mass spectral databases, making them nearly impossible to definitively identify. This creates significant challenges in utilizing the full analytical capabilities of techniques which separate and generate spectra for complex environmental samples. In this work, we develop the use of machine learning techniques to quantify and characterize novel, or unidentifiable, organic material. This work introduces Ch3MS-RF (Chemical Characterization by Chromatography–Mass Spectrometry Random Forest Modeling), an open-source, R-based software tool, for efficient machine-learning-enabled characterization of compounds separated in chromatography–mass spectrometry applications but not identifiable by comparison to mass spectral databases. A random forest model is trained and tested on a known 130 component representative external standard to predict the response factors of novel environmental organics based on position in volatility–polarity space and mass spectrum, enabling the reproducible, efficient, and optimized quantification of novel environmental species. Quantification accuracy on a reserved 20 % test set randomly split from the external standard compound list indicates that random forest modeling significantly outperforms the commonly used methods in both precision and accuracy, with a median response factor percent error of −2 %, for modeled response factors, compared to > 15 %, for typically used proxy assignment-based methods. Chemical properties modeling, evaluated on the same reserved 20 % test set and an extrapolation set of species identified in ambient organic aerosol samples collected in the Amazon rainforest, also demonstrate robust performance. Extrapolation set property prediction mean absolute errors for carbon number, oxygen to carbon ratio (O : C), average carbon oxidation state (OSc‾), and vapor pressure are 1.8, 0.15, 0.25, and 1.0 (log(atm)), respectively. Extrapolation set out-of-sample R2 for all properties modeled are above 0.75, with the exception of vapor pressure. While predictive performance for vapor pressure is less robust compared to the other chemical properties modeled, random-forest-based modeling was significantly more accurate than other commonly used methods of vapor pressure prediction, decreasing the mean vapor pressure prediction error to 0.24 (log(atm)) from 0.55 (log(atm)) (chromatography-based vapor pressure prediction) and 1.2 (log(atm)) (chemical formula-based vapor pressure prediction). The random forest model significantly advances an untargeted analysis of the full scope of chemical speciation yielded by two-dimensional gas chromatography (GCxGC-MS) techniques and can be applied to gas chromatography coupled with electron ionization mass spectrometry (GC-MS) as well. It enables the accurate estimation of key chemical properties commonly utilized in the atmospheric chemistry community, which may be used to more efficiently identify important tracers for further individual analysis and to characterize compound populations uniquely formed under specific ambient conditions.

54 ENVIRONMENTAL SCIENCES↗

Transfer learning for analysis of collective and non-collective Thomson scattering spectra

Thomson scattering (TS) diagnostics provide reliable, minimally perturbative measurements of fundamental plasma parameters, such as electron density (⁠n e ) and electron temperature (⁠T e ⁠). Deep neural networks can provide accurate estimates of ⁠n e and T e when conventional fitting algorithms may fail, such as when TS spectra are dominated by noise, or when fast analysis is required for real-time operation. Although deep neural networks typically require large training sets, transfer learning can improve model performance on a target task with limited data by leveraging pre-trained models from related source tasks, where select hidden layers are further trained using target data. We present five architecturally diverse deep neural networks, pre-trained on synthetic TS data and adapted for experimentally measured TS data, to evaluate the efficacy of transfer learning in estimating n e and T e in both the collective and non-collective scattering regimes. We evaluate errors in n e and T e estimates as a function of training set size for models trained with and without transfer learning, and we observe decreases in model error from transfer learning when the training set contains ≲ 200 experimentally measured spectra.

Artificial neural networks↗

A cross-dimensional analysis of data-driven short-term load forecasting methods with large-scale smart meter data

Electricity load forecasting is essential to utility operation and power grid stability. A wide spectrum of data-driven methods, ranging from linear regression models to more recent deep learning models have been adopted to forecast electric load over the years. However, there still lacks a holistic evaluation of the applicability of conventional statistical and machine learning based algorithms with respect to different temporal and spatial scopes, computational requirements, and sensitivity of model-tuning. Enabled by a large-scale electricity load profile dataset of over 40,000 residential customers in a utility region, we conducted a cross-dimensional analysis of data-driven load forecasting methods. Three regression-based and seven deep learning algorithms with different model configurations were evaluated in terms of their overall and peak load prediction accuracy, and training burdens, across spatial aggregation levels ranging from the transformer, feeder, substation, to neighborhood. We found, first, the load forecasting accuracy is constrained by a predictability boundary, influenced by the forecasting horizon and spatial aggregation level. Specifically, RandomForest, XGBoost, TFT, TSMixer, and TiDE models achieved less than 10 % prediction error for up to 96-h ahead forecasting for district, substation, and feeder levels, while other models struggle at long-horizon predictions; Second, for winter and summer peak load dates, most models were able to predict the peak demand timing within ± 1 h, but the prediction percentage error varied by models, with TFT and TiDE models being the top performers; Third, models with similar prediction accuracy can differ in training burden by an order of magnitude. Therefore, choosing model configurations that balance prediction performance and computational resource is an important practical consideration for large-scale deployment of the machine learning based load forecasting. The outcome of this study can guide researchers and practitioners to choose the proper load forecasting algorithms based on their problem scope, required accuracy, and available resources. The predictability boundary can serve as a benchmark for electricity load forecasting problems with new algorithms and datasets.

Li, Han↗

Impact of Lateral Flow on Surface Water and Energy Budgets over the Southern Great Plains – A Modeling Study

As we see the horizontal grid spacing decrease, treatment of hydrologic processes in land surface models, such as the lateral flow of surface and subsurface flow, need to be explicitly represented. Unlike previous studies that mainly focused on the mountainous regions, in this study the offline WRF-Hydro model is employed to study the impact of lateral flow on soil moisture and energy fluxes over the relatively flat southern Great Plains (SGP). The vast amount of measurements over the SGP provide an unique opportunity to assess the model behavior. In addition, newly developed land surface properties and input forcing are ingested into the model, in an attempt to reduce uncertainties associated with the initial and boundary forcing and help to identify model deficiencies. Our results show that the more realistic inputs (parameters, soil types, forcing) lead to larger underestimation of latent heat flux and dry bias, indicating the existence of model structural uncertainty (embedded errors) in WRF-Hydro that need to be characterized to inform future model development efforts. Including lateral flow processes partly mitigates the model deficiencies in representing hydrologic processes and alleviates the dry bias. In particular, both surface and subsurface lateral flow increase soil moisture mainly over the lower elevations, except that subsurface flow also affects soil moisture over steeper terrains. Additional simulations are performed to assess the effect of routing resolution on model results. When LSM resolution is high, noticeable differences in soil moisture are produced between different routing resolutions especially over steep terrain. Whereas when LSM resolution is coarse, differences between routing resolutions become negligible, especially over flat terrain.

54 ENVIRONMENTAL SCIENCES↗

Synthetic method of analogues for emerging infectious disease forecasting

The Method of Analogues (MOA) has gained popularity in the past decade for infectious disease forecasting due to its non-parametric nature. In MOA, the local behavior observed in a time series is matched to the local behaviors of several historical time series. The known values that directly follow the historical time series that best match the observed time series are used to calculate a forecast. This non-parametric approach leverages historical trends to produce forecasts without extensive parameterization, making it highly adaptable. However, MOA is limited in scenarios where historical data is sparse. This limitation was particularly evident during the early stages of the COVID-19 pandemic, where the emerging global epidemic had little-to-no historical data. In this work, we propose a new method inspired by MOA, called the Synthetic Method of Analogues (sMOA). sMOA replaces historical disease data with a library of synthetic data that describe a broad range of possible disease trends. This model circumvents the need to estimate explicit parameter values by instead matching segments of ongoing time series data to a comprehensive library of synthetically generated segments of time series data. We demonstrate that sMOA has competitive performance with state-of-the-art infectious disease forecasting models, out-performing 78% of models from the COVID-19 Forecasting Hub in terms of averaged Mean Absolute Error and 76% of models from the COVID-19 Forecasting Hub in terms of averaged Weighted Interval Score. Additionally, we introduce a novel uncertainty quantification methodology designed for the onset of emerging epidemics. Developing versatile approaches that do not rely on historical data and can maintain high accuracy in the face of novel pandemics is critical for enhancing public health decision-making and strengthening preparedness for future outbreaks.

97 MATHEMATICS AND COMPUTING↗

Modeling a Miniature Voitenko-Like Explosively-Driven Shock Tube Using FLAG

Using the FLAG hydrocode, hypervelocity plasma jets observed in miniature explosively–driven shock tube experiments have been modeled with a relative error in velocity of less than 5% (a reduction from previous attempts which yielded errors of 37%). This suggests that FLAG may be well-suited to model HE systems involving the acceleration of gases through complex crack systems in HE devices: A phenomenon not accurately captured using current modeling capabilities. The Eulerian hydrocode model presented here leverages AMR to reduce computational cost and, importantly, it was found that mesh resolution and model geometry each significantly affected the average jet velocity. The model and the results are detailed here together with comments on challenges during its development and avenues for future work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Vertical variation of turbulent entrainment mixing processes in marine stratocumulus clouds using high-resolution digital holography

Marine stratocumulus clouds contribute signi?cantly to the Earth’s radiation budget due to their extensive coverage and high albedo. Yet, subgrid variability in cloud properties such as aerosol concentration, droplet number and precipitation rates lead to considerable errors in global climate models. While these clouds usually have small vertical ex-tent, turbulent entrainment-mixing and precipitation can generate signi?cant variations in droplet number, size and relative dispersion with altitude. In this paper, we analyze turbulent entrainment-mixing processes and the variability in cloud microphysical properties as a function of height within a warm marine stratocumulus cloud layer over the Eastern North Atlantic. We use high resolution airborne holographic measurements and compare them with local turbulence measurements. We ?nd that entrainment-mixing is primarily inhomogeneous near cloud top leading to larger droplet sizes and homogeneous near cloud base leading to smaller droplet sizes. Further analysis of Damk¨ohler number measurements are able to explain the mixing mechanisms at di?erent cloud heights, reinforcing the importance of turbulent mixing and microphysical time scales in deter-mining cloud microphysics.

Desai, Neel↗