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DOE OSTI2020

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials (Second Annual Progress Report)

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of nuclear reactor parts. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process, which can introduce internal material flaws, such as pores and anisotropy. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures due to exposure to high temperature, radiation and corrosive environment in a nuclear reactor. Thermal tomography (TT) provides a capability for non-destructive evaluation of sub-surface defects in arbitrary size structures. Thermal tomography is a computational method for heat diffusion-based imaging of solids, which provides 3D visualization of data from flash thermography measurements. We investigate thermal tomography imaging and nondestructive evaluation of stainless steel and nickel super alloy metallic structures produced with laser powder bed fusion (LPBF) additive manufacturing (AM) process. Metallic structures produced with LPBF contain defects, and there are limited capabilities to evaluate these structures non-destructively. Thermal tomography reconstruction of 3D apparent spatial effusivity provides information about AM structure geometry and internal material flaws. We study performance of thermal tomography in imaging of metallic structures through COMSOL computer simulations of transient heat transfer, and through reconstruction of data obtained from experimental measurements. Reconstruction of internal defects is investigated using a stainless steel 316L specimen with flat bottom hole (FBH) indentations, and Inconel 718 plate produced with laser powder bed fusion (LPBF) method, which contains imprinted hemispherical shape low density regions containing non-sintered metallic powder. The FBH’s have the same sizes as the imprinted defects in the LPBF specimens, but offer better imaging contrast. Thermal tomography reconstructions provide visualizations of internal defects, and allow for estimation of their sizes and locations. Detection sensitivity of TT is limited by noises. We investigate separation of signal from noise in thermography images using several machine learning (ML) methods, including new spatio-temporal blind source separation (STBSS) and spatio-temporal sparse dictionary learning (STSDL) methods. Performance of the ML methods is benchmarked using thermography data obtained from imaging stainless steel 316L and Inconel 718 specimens produced LPBF method with imprinted calibrated porosity defects. The ML methods are ranked by F-score and execution runtime. Finally, we investigate TT of AM stainless steel 316L specimen with imprinted internal porosity defects using relatively low-cost, small form factor infrared (IR) camera based on uncooled micro bolometer detector. Sparse coding related K-means singular value decomposition (SVD) machine learning, image processing algorithms are developed to improve quality of TT images through removal of Additive white Gaussian noise without blurring the images. Following initial qualification of an AM component for deployment in a nuclear reactor, a compact TT can also be used for in-service nondestructive evaluation (NDE). With capability to perform in-service NDE of the AM component lifecycle, TT data can be used for development of a component digital twin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials

Natural porous materials such as nanoporous clays are used as green and low-cost adsorbents and catalysts. The key factors determining their performance in these applications are the pore morphology and surface activity, which are typically represented by properties such as specific surface area, pore volume, micropore content and pH. The latter may be modified and tuned to specific applications through material processing and/or chemical treatment. Characterization of the material, raw or processed, is typically performed experimentally, which can become costly especially in the context of tuning of the properties towards specific application requirements and needing numerous experiments. In this work, we present an application of tree-based machine learning methods trained on experimental datasets to accelerate the characterization of natural porous materials. The resulting models allow reliable prediction of the outcomes of experimental characterization of processed materials (R2 from 0.78 to 0.99) as well as identification of key factors contributing to those properties through feature importance analysis. Furthermore, the high throughput of the models enables exploration of processing parameter–property correlations and multiobjective optimization of prototype materials towards specific applications. We have applied these methodologies to pinpoint and rationalize optimal processing conditions for clays exploitable in acid catalysis. One of such identified materials was synthesized and tested revealing appreciable acid character improvement with respect to the pristine material. Specifically, it achieved 79% removal of chlorophyll-a in acid catalyzed degradation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

First multi-institutional systematic comparison of the neutron ambient dose equivalent produced by proton therapy systems

Objective. Isochronous cyclotrons, synchrocyclotrons, and synchrotrons are used to accelerate protons for proton therapy. An accurate measurement of neutron doses generated by these accelerators and associated delivery systems and its clinical relevance requires systematic protocols and proper neutron dosimetry for a meaningful assessment. We present the first comprehensive comparison of neutron ambient dose equivalent (H*(10)) produced by clinically operational proton therapy systems. Approach. Treatment plans with 10 cm modulation-depth and ranges of 10 cm (R10M10) and 25 cm (R25M10) were created to cover a 10 × 10 × 10 cm 3 water target. The pencil beam scanning proton therapy machines studied were: two gantry-mounted synchrocyclotrons (Hyperscan, Mevion, half-gantry), two isochronous cyclotrons (ProBeam, Varian, full-gantry), one isochronous cyclotron (Proteus, IBA, full-gantry), and two synchrotrons (PROBEAT, Hitachi, full- and half-gantry). Proton beams were delivered to 30 × 30 × 40 cm 3 plastic water phantoms. WENDI-II and LUPIN-BF3-NP neutron rem-meters were positioned at three angles (0°, 45°, 90°) relative to the beam direction to measure the neutron H*(10) at distances between 50–300 cm from the isocenter. Main results. H*(10) showed dependence on beam energy, machine type, and measurement location. The highest reading was for the gantry-mounted synchrocyclotron, whereas other systems produced approximately comparable neutron doses. In all cases, the H*(10) reduced with distance from the isocenter. The H*(10) drop at 2 m distance compared to that at 0.5 m was a factor of ∼5 for the gantry-mounted synchrocyclotron whereas in other systems the decrease was a factor of 10. The WENDI-II device suffered from dead-time-associated under-estimation of the dose by a factor of ∼2–3 under the synchrocyclotron beam due to its high dose-per-pulse. However, WENDI-II and LUPIN-BF3-NP results were within reasonable agreement in isochronous cyclotron and synchrotron beams, indicating that both devices are suitable for those systems. Significance. Neutron H*(10) is dependent on various parameters including beam energy, measurement location, as well as machine design. Caution must be exercised in choosing the appropriate neutron-dose-measurement device to be used for low-duty-factor, particularly in high-instantaneous-rate proton delivery systems. By delivering the same volumetric proton dose across different machines, this work provides a benchmark for inter-system comparisons and serves as a foundation for future studies.

LUPIN↗

DOE OSTI2023

Explainable machine learning for hydrogen diffusion in metals and random binary alloys

Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen diffusion, they often lack accuracy when making quantitative predictions. Machine learning models are capable of making accurate predictions, but their inner workings are obscured, rendering it unclear which physical features are truly important. To develop interpretable machine learning models to predict the activation energies of hydrogen diffusion in metals and random binary alloys, we create a database for physical and chemical properties of the species and use it to fit six machine learning models. Our models achieve root-mean-squared errors between 98–119 meV on the testing data and accurately predict that elemental Ru has a large activation energy, while elemental Cr and Fe have small activation energies. By analyzing the feature importances of these fitted models, we identify relevant physical properties for predicting hydrogen diffusivity. While metrics for measuring the individual feature importances for machine learning models exist, correlations between the features lead to disagreement between models and limit the conclusions that can be drawn. Instead grouped feature importance, formed by combining the features via their correlations, agree across the six models and reveal that the two groups containing the packing factor and electronic specific heat are particularly significant for predicting hydrogen diffusion in metals and random binary alloys. In conclusion, this framework allows us to interpret machine learning models and enables rapid screening of new materials with the desired rates of hydrogen diffusion.

36 MATERIALS SCIENCE↗

DOE OSTI2025

MLSPICE: Machine Learning based SPICE Modeling Platform for Power Magnetics

Electrical power converters are critical to a wide range of applications ranging from renewable integration to transportation electrification, and can be a key factor determining the size, weight, and efficiency of energy conversion systems. Magnetic components are typically the largest and least efficient components in power electronics. While there have been major strides in the modeling and analysis of power semiconductor devices and circuit simulations, the necessary advances in the design of power magnetics have lagged. In this project, we have transformed the modeling and design of power magnetics with machine learning enabled methods and catalyze simultaneous disruptive improvements for ML-based power electronics design tools. A fully automated open-source machine learning based magnetics modeling platform – the MagNet project - with innovations in full stack have been developed to greatly accelerate the design process and provide new insights to magnetic material and geometry design. The ARPA-E funded MagNet platform contains three major building blocks: 1) a ML-Integrated Data Acquisition System (MIDAS): a highly automated data acquisition testbed which is capable of measuring a large number of magnetic cores with a wide range of electrical circuit excitations; 2) a ML-integrated Core Loss Model (MICLM): a machine-learning trained modeling method for modeling the core loss and saturation effects of magnetic materials for arbitrary excitation waveforms; 3) ML-guided Magnetics SPICE Simulation Tool (PMSPICE): a fully integrated CAD tool which can simulate the magnetics in SPICE. It can help the designers to quickly model the linear and non-linear characteristics of magnetic components and evaluate their behavior in SPICE simulations. The developed MagNet system has fully demonstrated the proposed performance target and has been open sourced to the entire power electronics community to advance the modeling and design of power magnetics from many different angles.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Accelerating accurate simulations of calorimeter showers with normalizing flows and probability density distillation

Recently, we introduced caloflow, a high-fidelity generative model for GEANT4 calorimeter shower emulation based on normalizing flows. Here, we present caloflow v2, an improvement on our original framework that speeds up shower generation by a further factor of 500 relative to the original. The improvement is based on a technique called probability density distillation, originally developed for speech synthesis in the machine learning literature, and which we develop further by introducing a set of powerful new loss terms. We demonstrate that caloflow v2 preserves the same high fidelity as the original using qualitative (average images, histograms of high-level features) and quantitative (classifier metric between geant4 and generated samples) measures. The result is a generative model for calorimeter showers that matches the state of the art in speed (a factor of 10 4 faster than GEANT4) and greatly surpasses the previous state of the art in fidelity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

A digital twin for rapid qualification of 3D printed metallic components

The customized production of complex components by 3D printing has been hailed as a potentially transformative tool in manufacturing with important applications in health care, automotive and aerospace industries. However, after about a quarter of a century of research and development, only a handful of commercial alloys can be printed and the market value of all 3D printed products now amounts to a negligible portion of the manufacturing economy. This difficulty is attributable to a remarkable diversity in structure and properties of the printed components and susceptibility to defects. In addition, the current practice of qualifying components by prolonged trial and error with expensive printing equipment and feed stock material confine the printed products to a niche market where the high product cost and the delay in the qualification are not critical factors. In this report we explain how a digital twin or a digital replica of the printing machine will reduce the number of trial and error tests to obtain desired product attributes and reduce the time required for part qualification to make the printed components cost effective. It is shown that a comprehensive digital twin of 3D printing machine consisting of mechanistic, control and statistical models of 3D printing, machine learning and big data can reduce the volume of trial and error testing, reduce defects and shorten time between the design and production.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Pavement condition and climatic data in southeast Texas: A dataset for evaluating flood impacts on pavement performance

Effective pavement maintenance is essential for economic stability, optimal network performance, and roadway safety. Achieving this requires thorough evaluation of pavement conditions, including structural integrity, surface roughness, and distress characteristics. Pavement performance indicators play a critical role in influencing vehicle safety and ride quality. Recent advances have emphasized the use of data-driven modeling to anticipate pavement behavior, with the goal of optimizing resource allocation and refining Maintenance and Rehabilitation (M&R) strategies through accurate condition assessment. A foundational requirement for these modeling efforts is the availability of standardized, high-quality datasets that can support robust and reproducible infrastructure analysis. This data article presents a comprehensive dataset assembled to facilitate pavement performance prediction, with a geographic focus on Southeast Texas, particularly the flood-vulnerable area of Beaumont. The dataset encompasses pavement and traffic attributes, meteorological records, flood simulation outputs, ground deformation measurements, and topographic indices, enabling detailed examination of both load-associated and non-load-associated degradation mechanisms. Data preprocessing was performed using ArcGIS Pro, Microsoft Excel, and Python to ensure consistency and usability in data-driven modeling applications, including machine learning workflows. Key contributions of this dataset include its utility in analyzing the climatic and environmental factors affecting pavement conditions, identifying critical predictive features, and enabling in-depth correlation analysis across diverse variables. By filling existing gaps in input variable selection resources, this dataset supports the development of predictive tools for estimating future maintenance demand and enhancing the resilience of pavement networks in flood-impacted areas. The resource highlights the importance of standardized datasets for advancing pavement management practices and provides a robust foundation for ongoing infrastructure performance modeling.

42 ENGINEERING↗

DOE OSTI2022

Bridging Nano- and Microscale X-Ray Tomography for Battery Research by Leveraging Artificial Intelligence

X-ray computed tomography (CT) is a non-destructive imaging technique in which contrast originates from the materials' absorption coefficient. The recent development of laboratory nanoscale CT (nano-CT) systems has pushed the spatial resolution for battery material imaging to voxel sizes of 50 nm, a limit previously achievable only with synchrotron facilities. Given the non-destructive nature of CT, in situ and operando studies have emerged as powerful methods to quantify morphological parameters, such as tortuosity factor, porosity, surface area and volume expansion, during battery operation or cycling. Combined with artificial intelligence and machine learning analysis techniques, nano-CT has enabled the development of predictive models to analyse the impact of the electrode microstructure on cell performances or the influence of material heterogeneities on electrochemical responses. In this Review, we discuss the role of X-ray CT and nano-CT experimentation in the battery field, discuss the incorporation of artificial intelligence and machine learning analyses and provide a perspective on how the combination of multiscale CT imaging techniques can expand the development of predictive multiscale battery behavioural models.

diagnostics↗

DOE OSTI2016

Bifurcations, chaos and adaptive backstepping sliding mode control of a power system with excitation limitation

The bifurcation and Lyapunov exponent for a single-machine-infinite bus system with excitation model are carried out by varying the mechanical power, generator damping factor and the exciter gain, from which periodic motions, chaos and the divergence of system are observed respectively. From given parameters and different initial conditions, the coexisting motions are developed in power system. The dynamic behaviors in power system may switch freely between the coexisting motions, which will bring huge security menace to protection operation. Especially, the angle divergences due to the break of stable chaotic oscillation are found which causes the instability of power system. Finally, a new adaptive backstepping sliding mode controller is designed which aims to eliminate the angle divergences and make the power system run in stable orbits. Numerical simulations are illustrated to verify the effectivity of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

SU-E-T-07: A Comparison of SSD and Field Size Dependence of Output for Megavoltage Electron Beams for Different Manufacturers

Purpose: The purpose of this study was to compare the electron beam in-air output factor (H) for Varian and Siemens accelerators. Methods: Measurements were performed among four accelerators: Varian CL2300ix, Varian TrueBeam, Siemens Oncor, and Siemens Primus. The nominal electron energy measured ranges from 6 to 21 MeV. Measurements were made in air using a diode detector for different square cone sizes (6 – 25cm) with circular field inserts with radius r between 1 cm and 8 cm and for different SSD (100 – 120 cm). H is defined asH(r,SSD){sup =} X(r,SSD)/X(open,SSD), where X is the charge measured by the diode detector without buildup cap in air. Results: For the same nominal energy, cone size, radius of circular cutout, and SSD, H agreed within a maximum deviation of 2.3% and standard deviation of 1% among Varian accelerators but can be as much as 8.7% different between the Varian and the Siemens accelerators. H is a function of electron energy and cutout radius only when the field radius for H measured at different SSD is renormalized as r = r0*5/(SSD-95), where r{sub 0} is the physical field radius at the end of the cone. The radius dependence of H for five cone sizes (6×6, 10×10, 15×15, 20×20 and 25×25cm{sup 2}) and three SSD(100, 110 and 120cm) for three energies was measured. Conclusion: The in air output factor (H) measured for the same manufacturer can be treated as identical to within 1.1% for Varian machines and to within 1.6% for Siemens machines, but the difference in H measured for the different manufacturers is large enough (>2%) to require machine specific data set.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Power Take-off System for Marine Renewable Devices

The Power Take-off (PTO) System for Marine Renewable Devices (Project) envisioned the design, manufacture and testing of a generator that would ultimately be suitable for fully flooded seawater operation. This would require a generator design and bearing system capable of operating in the presence of seawater without corrosion. The original generator concept design focused on a switched reluctance electromagnetic design for the generator with the understanding that the switched reluctance design would be more robust and tolerant of a seawater medium. A trade study was conducted to prove that hypothesis, but the results of the study indicated that there was no benefit to adopting a switched reluctance design over a more conventional synchronous permanent magnet design. In addition, the novelty of the switched reluctance design added more technical risk to the Project than was warranted. ORPC’s cost of energy analyses pointed to reliability as being the most critical factor for achieving Project systems performance advancement (SPA) metrics. Consequently, the choice of a permanent magnet (PM) machine design over a potentially less reliable switched reluctance design was necessary to achieve the Project results. As a result, ORPC determined that a PM design was a more appropriate design to achieve the Project goals and ORPC selected a highly qualified PM generator firm for the design, manufacture and factory testing of the generator. The factory acceptance test (FAT) of the generator took place on March 20-22, 2017 and all tests were successfully passed. Developing a design for a driveline as part of the PTO system required a full understanding of the loads and operating conditions expected. Detailed analyses for developing turbine loads and subsequent definition of bearing specifications were performed using various analytical methods. Two candidate bearing designs were proposed as part of the Project. After initial design work had been completed, ORPC designed a representative full-scale driveline to validate the detailed design of the advanced driveline components. Full-scale components were manufactured, instrumented and tested, simulating actual system parameters. This full-scale bearing test was conducted at the University of Maine Advanced Structures and Composites Laboratory. The purpose of this test was to characterize the frictional losses associated with bearings and test the suitability and functionality of some commercially available shaft couplings and expansion bushings in cross-flow turbine drivelines. In parallel with component testing and dynamometer testing of the PTO system, ORPC performed design work to demonstrate how the advanced PTO system will be integrated with all ORPC turbine generator units (TGUs). The work would focus primarily on the TidGen® TGU and assess how the advanced PTO would be integrated into TidGen® 001 or other units, then field-deployed and tested in an open water environment under actual operational conditions. In addition to the benefits provided to the MHK industry in general, and ORPC in particular, the Project provided benefits to the general public, including the following: • Increased general awareness of the potential for generation of electricity from ocean energy resources • Demonstrated continuing advancements in the commercialization of MHK technologies, making them more likely to contribute to the electricity generation supply in America in the coming years • Continued awareness of the local economic benefits from the MHK industry through job creation and local spending • Confirmation of a path to improvements in availability, power-to-weight ratio (PWR) and reduction in levelized cost of energy (LCOE). All Project tasks were completed, and the Project objectives were accomplished. All project milestones and deliverables were met. The designs, methodologies, practices, testing, data, analysis and lessons learned from the Project are a step forward in the development of the U.S. MHK industry and provide a sound basis for ultimate commercialization of ORPC’s power systems. Based on the what was learned and demonstrated during the Project, ORPC has determined that the ORPC power systems have the potential of accelerating the commercialization of tidal and ocean current MHK power systems.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

NMF-Based Anomaly Detection in CMS 2D Tracking Occupancy Histograms

The CMS experiment relies on Data Quality Monitoring (DQM) to ensure that recorded collision data are suitable for physics analysis. During LHC Run 3, each run contains many lumisections and tracking monitoring elements, making offline inspection challenging, especially for localized detector effects that may appear only for short periods of time. This poster presents an unsupervised machine-learning approach to identify anomalous lumisections in CMS tracking occupancy histograms using Non-Negative Matrix Factorization (NMF). The workflow uses offline CMS DQMIO tracking histograms retrieved with the CMS DIALS API and organized as two-dimensional occupancy maps for each lumisection. After selecting stable lumisections, the occupancy maps are normalized and arranged into a non-negative data matrix. The NMF model learns a compact set of basis patterns describing normal tracking occupancy. Each lumisection is then reconstructed from these learned components, and the reconstruction error is used as an anomaly score. Large residuals indicate occupancy patterns that deviate from normal detector behavior and are flagged for further inspection. This NMF-based approach provides a fast and interpretable way to flag lumisections whose tracking occupancy patterns differ from normal detector behavior. Preliminary studies show sensitivity to known tracking anomalies, and ongoing work is focused on validating the method across additional Run 3 Pixel and Strip detector issues.

Rodríguez Ramos, Iliomar [Puerto Rico U., Mayaguez↗

DOE OSTI2019

Determining the Machining Error due to Tool Heating

Principles are outlined for calculating the machining error associated with shift of the cutting edge due to tool heating on cutting. The following factors are taken into account in calculating the temperature at the workpiece surface: the cutting conditions, the tool geometry, and the physicomechanical properties of the workpiece and tool.

42 ENGINEERING↗

DOE OSTI2017

Upscaling instantaneous to daily evapotranspiration using modelled daily shortwave radiation for remote sensing applications: An artificial neural network approach

Upscaling instantaneous evapotranspiration retrieved at any specific time-of-day (ET i ) to daily evapotranspiration (ET d ) is a key challenge in mapping regional ET using polar orbiting sensors. Various studies have unanimously cited the shortwave incoming radiation ( R S ) to be the most robust reference variable explaining the ratio between ET d and ET i . This study aims to contribute in ET i upscaling for global studies using the ratio between daily and instantaneous incoming shortwave radiation ( R Sd / R Si ) as a factor for converting ET i to ET d . This paper proposes an artificial neural network (ANN) machine-learning algorithm first to predict R Sd from R Si followed by using the R Sd / R Si ratio to convert ET i to ET d across different terrestrial ecosystems. Using R Si and R Sd observations from multiple sub-networks of the FLUXNET database spread across different climates and biomes (to represent inputs that would typically be obtainable from remote sensors during the overpass time) in conjunction with some astronomical variables (e.g. solar zenith angle, day length, exoatmospheric shortwave radiation), we developed the ANN model for reproducing R Sd and further used it to upscale ET i to ET d . The efficiency of the ANN is evaluated for different morning and afternoon times of day, under varying sky conditions, and also at different geographic locations. R S -based upscaled ET d produced a significant linear relation ( R 2 = 0.65 to 0.69), low bias (-0.31 to -0.56 MJ m -2 d -1 ; approx. 4 %), and good agreement (RMSE 1.55 to 1.86 MJ m -2 d -1 ; approx. 10 %) with the observed ET d , although a systematic overestimation of ET d was also noted under persistent cloudy sky conditions. Inclusion of soil moisture and rainfall information in ANN training reduced the systematic overestimation tendency in predominantly overcast days. An intercomparison with existing upscaling method at daily, 8-day, monthly, and yearly temporal resolution revealed a robust performance of the ANN-driven R S -based ET i upscaling method and was found to produce lowest RMSE under cloudy conditions. Sensitivity analysis revealed variable sensitivity of the method to biome selection and high ET d prediction errors in forest ecosystems are primarily associated with greater rainfall and cloudiness. As a result, the overall methodology appears to be promising and has substantial potential for upscaling ET i to ET d for field and regional-scale evapotranspiration mapping studies using polar orbiting satellites.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Polarized and unpolarized gluon PDFs: Generative machine learning applications for lattice QCD matrix elements at short distance and large momentum

Lattice quantum chromodynamics (QCD) calculations share a defining challenge by requiring a small finite range of spatial separation z between quark/gluon bilinears for controllable power corrections in the perturbative QCD factorization, and a large hadron boost p z for a successful determination of collinear parton distribution functions (PDFs). However, these two requirements make the determination of PDFs from lattice data very challenging. We present the application of generative machine learning algorithms to estimate the polarized and unpolarized gluon correlation functions utilizing short-distance data and extending the correlation up to z p z ≲ 14 , surpassing the current capabilities of lattice QCD calculations. We train physics-informed machine learning algorithms to learn from the short-distance correlation at z ≲ 0.36 fm and take the limit, p z → ∞ , thereby minimizing possible contamination from the higher-twist effects for a successful reconstruction of the polarized gluon PDF. We also expose the bias and problems with underestimating uncertainties associated with the use of model-dependent and overly constrained functional forms, such as x α ( 1 − x ) β and its variants to extract PDFs from the lattice data. We propose the use of generative machine learning algorithms to mitigate these issues and present our determination of the polarized and unpolarized gluon PDFs in the nucleon. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Developing an in silico minimum inhibitory concentration panel test for Klebsiella pneumoniae

Here, antimicrobial resistant infections are a serious public health threat worldwide. Whole genome sequencing approaches to rapidly identify pathogens and predict antibiotic resistance phenotypes are becoming more feasible and may offer a way to reduce clinical test turnaround times compared to conventional culture-based methods, and in turn, improve patient outcomes. In this study, we use whole genome sequence data from 1668 clinical isolates of Klebsiella pneumoniae to develop a XGBoost-based machine learning model that accurately predicts minimum inhibitory concentrations (MICs) for 20 antibiotics. The overall accuracy of the model, within ± 1 two-fold dilution factor, is 92%. Individual accuracies are >= 90% for 15/20 antibiotics. We show that the MICs predicted by the model correlate with known antimicrobial resistance genes. Importantly, the genome-wide approach described in this study offers a way to predict MICs for isolates without knowledge of the underlying gene content. This study shows that machine learning can be used to build a complete in silico MIC prediction panel for K. pneumoniae and provides a framework for building MIC prediction models for other pathogenic bacteria.

60 APPLIED LIFE SCIENCES↗