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At least 973 records · Page 54

Regularization via f -Divergence: An Application to Multi-Oxide Spectroscopic Analysis

In this paper, we explore the application of convolutional neural networks (CNNs) for predicting the chemical composition of complex geologic samples in a simulated Martian atmospheric environment. Specifically, we aim to characterize oxide weight percentages (wt.%) of rock samples analyzed by remote Laser-Induced Breakdown Spectroscopy (LIBS), framing the problem as a multi-target regression task . Neural networks trained on LIBS spectra are prone to overfitting due to high spectral complexity, limited labeled data, and measurement noise. While regularization is critical for improving generalization, common methods (e.g., ℓ 2 regularization) impose constraints not directly tied to data distribution properties. We propose a novel regularization method based on a specific ƒ-divergence induced by a graph-based estimator, designed to constrain the distributional discrepancy between predictions and targets. This regularizer serves a dual purpose: (a) mitigating overfitting by enforcing a constraint on the distributional difference between predictions and noisy targets, and (b) acting as an auxiliary loss that penalizes large divergences. To enable backpropagation, we develop a differentiable approximation of this particular ƒ-divergence, making the method feasible for neural networks. Experiments on ChemCam and SuperCam LIBS calibration spectra show that mathematical equation-divergence regularization outperforms or matches standard regularization methods (ℓ 1 , ℓ 2 , dropout) and the classical baseline, partial least squares (PLS). Combining ƒ-divergence regularization with standard regularization yields further performance gains, indicating that distributional regularization is useful in this context giving a promising direction for robust model training in planetary science applications. Source code is publicly available at Klein and Li (2025), https://doi.org/10.11578/dc.20250530.7.

58 GEOSCIENCES↗

The dark matter haloes of HI selected galaxies

We present the neutral hydrogen mass (M HI) function (HIMF) and velocity width (w 50 ) function (HIWF) based on a sample of 7857 galaxies from the 40 per cent data release of the ALFALFA survey (α.40). The low mass (velocity width) end of the HIMF (HIWF) is dominated by the blue population of galaxies whereas the red population dominates the HIMF (HIWF) at the high mass (velocity width) end. We use a deconvolution method to estimate the HI rotational velocity (V rot ) functions (HIVF) from the HIWF for the total, red, and blue samples. The HIWF and HIVF for the red and blue samples are well separated at the knee of the function compared to their HIMFs. We then use recent stacking results from the ALFALFA survey to constrain the halo mass (M h ) function of HI-selected galaxies. This allows us to obtain various scaling relations between M HI –w 50 –V rot –M h , which we present. The M HI –M h relation has a steep slope ~2.10 at small masses and flattens to ~0.34 at masses larger than a transition halo mass, $\log _{10}(M_{\rm{ht}}h_{70}^2/M_{\odot })=10.62$. Our scaling relation is robust and consistent with a volume-limited sample of α.40. The M HI –M h relation is qualitatively similar to the M star –M h relation but the transition halo mass is smaller by ~1.4 dex compared to that of the M star –M h relation. Our results suggest that baryonic processes like heating and feedback in larger mass haloes suppress HI gas on a shorter time-scale compared to star formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Sign-OPT: A Query-Efficient Hard-label Adversarial Attack

We study the most practical problem setup for evaluating adversarial robustness of a machine learning system with limited access: the hard-label black-box attack setting for generating adversarial examples, where limited model queries are allowed and only the decision is provided to a queried data input. Several algorithms have been proposed for this problem but they typically require huge amount (>20,000) of queries for attacking one example. Among them, one of the state-of-the-art approaches (Cheng et al., 2019) showed that hard-label attack can be modeled as an optimization problem where the objective function can be evaluated by binary search with additional model queries, thereby a zeroth order optimization algorithm can be applied. In this paper, we adopt the same optimization formulation but propose to directly estimate the sign of gradient at any direction instead of the gradient itself, which enjoys the benefit of single query. Using this single query oracle for retrieving sign of directional derivative, we develop a novel query-efficient Sign-OPT approach for hard-label black-box attack. We provide a convergence analysis of the new algorithm and conduct experiments on several models on MNIST, CIFAR-10 and ImageNet. We find that Sign-OPT attack consistently requires 5X to 10X fewer queries when compared to the current state-of-the-art approaches, and usually converges to an adversarial example with smaller perturbation.

Cheng, Minhao↗

Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction

Deep learning models have proven to be a powerful tool for the prediction of molecular properties for applications including drug design and the development of energy storage materials. However, in order to learn accurate and robust structure–property mappings, these models require large amounts of data which can be a challenge to collect given the time and resource-intensive nature of experimental material characterization efforts. Additionally, such models fail to generalize to new types of molecular structures that were not included in the model training data. The acceleration of material development through uncertainty-guided experimental design has the promise to significantly reduce the data requirements and enable faster generalization to new types of materials. To evaluate the potential of such approaches for electrolyte design applications, we perform comprehensive evaluation of existing uncertainty quantification methods on the prediction of two relevant molecular properties - aqueous solubility and redox potential. We develop novel evaluation methods to probe the utility of the uncertainty estimates for both in-domain and out-of-domain data sets. Finally, we leverage selected uncertainty estimation methods for active learning to evaluate their capacity to support experimental design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data-driven method to estimate contamination from light ion beam transmutation at colliders

Collisions of relativistic light ions, such as oxygen, neon, and magnesium, have been proposed as a way to examine the system-size dependence of dynamics typically associated with the quark-gluon plasma produced in collisions of heavier ions such as xenon, gold, or lead. Recent efforts at both the Relativistic Heavy Ion Collider (RHIC) and Large Hadron Collider (LHC) have produced large datasets of proton-oxygen, oxygen-oxygen, and neon-neon collisions, catalyzing intense interest in experimental backgrounds associated with light-ion collisions. In particular, electromagnetic dissociation of light ions while they are circulating in a collider can result in beam contamination that is difficult to simulate precisely. Here we propose a data-driven method for evaluating the potential impact of beam contaminants on physics analyses. The method exploits the time dependence and smaller size of contaminant ion species to define control regions that can be used to quantify potential contamination effects. A simple model is used to illustrate the method and to study its robustness. Furthermore, this method can inform studies of recent LHC and RHIC data and could also be useful for future light-ion programs at the LHC and beyond.

Beam loss↗

Explainable discrepancy checker and diagnosis for digital Twin-based supervisory control system

By virtually representing a physical object and process, a digital twin (DT) enables optimal autonomous operations by combining classical and novel frameworks in sensors, state predictions, and multi-input/multi-output systems. A DT’s values depend on how well models estimate quantities of interest and on how uncertainty is handled. Moreover, DTs often combine physics-based and data-driven models with mixed fidelities, where classical uncertainty quantification (UQ) struggles with many sources of uncertainty and real-time constraints. Here, this work presents a UQ-based discrepancy checking and diagnosis tool for a DT-based supervisory control system. The tool is developed using metadata from an automated DT development process to learn correlations between sources of uncertainties and outcomes. During operation, it compares predictions with measurements, attributes discrepancies to dominant sources, and recommends parameter and configuration updates. We verify the workflow on a synthetic temperature-control problem and deploy it on a virtual Thermal Energy Delivery System, reducing mismatch and improving control robustness.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Dynamics of Electric Polarization and Relaxation of Ions at Humid Calcite Surfaces

Mobile ions at mineral surfaces can respond to an applied electric field, adopting a new distribution that effectively represents polarization of the electrical double layer. When the field is released, the ions relax to their equilibrium distribution. In both cases, the dynamics are characteristic of the interface. However, current models of electrokinetic phenomena are not sufficiently robust to accurately predict collective ion dynamics at structurally and chemically specific mineral–water interfaces. Here, in this study, we use electrostatic force microscopy (EFM) to investigate the dynamics of ion relaxation at hydrated calcite (104) surfaces at controlled relative humidity (RH). Electrically biased probes are used to polarize the distributions of calcium and carbonate ions that are intrinsic to this interface across a range of RH values. Polarization kinetics are tracked by monitoring the tip–sample force gradient during charging, and EFM imaging is used to characterize the spatial relaxation dynamics after the applied field is released. Electrostatic finite element modeling of the sample/probe system across length-scales from nanometers to millimeters reproduces the observed stretched exponential charging response. Together, these results allow us to estimate the ion diffusivities at the interface across a wide range of RH values. These diffusivities increase by roughly 5 orders of magnitude as the RH is increased from 5 to 90%, highlighting the critical role of adsorbed water for surface ion solvation that enables ion mobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures

A challenge of atomistic machine-learning (ML) methods is ensuring that the training data are suitable for the system being simulated, which is particularly challenging for systems with large numbers of atoms. Most atomistic ML approaches rely on the nearsightedness principle (“all chemistry is local”), using information about the position of an atom’s neighbors to predict a per-atom energy. Here, in this work, we develop a framework that exploits the nearsighted nature of ML models to systematically produce an appropriate training set for large structures. We use a per-atom uncertainty estimate to identify the most uncertain atoms and extract chunks centered around these atoms. It is crucial that these small chunks are both large enough to satisfy the ML’s nearsighted principle (that is, filling the cutoff radius) and are large enough to be converged with respect to the electronic structure calculation. We present data indicating when the electronic structure calculations are converged with respect to the structure size, which fundamentally limits the accuracy of any nearsighted ML calculator. These new atomic chunks are calculated in electronic structures, and crucially, only a single force—that of the central atom—is added to the growing training set, preventing the noisy and irrelevant information from the piece’s boundary from interfering with ML training. The resulting ML potentials are robust, despite requiring single-point calculations on only small reference structures and never seeing large training structures. We demonstrated our approach via structure optimization of a 260-atom structure and extended the approach to clusters with up to 1415 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pathways towards break even for low convergence ratio direct-drive inertial confinement fusion

Following indirect-drive experiments which demonstrated promising performance for low convergence ratios (below 17), previous direct-drive simulations identified a fusion-relevant regime which is expected to be robust to hydrodynamic instability growth. This paper expands these results with simulated implosions at lower energies of 100 and 270 kJ, and ‘hydrodynamic equivalent’ capsules which demonstrate comparable convergence ratio, implosion velocity and in-flight aspect ratio without the need for cryogenic cooling, which would allow the assumptions of one-dimensional-like performance to be tested on current facilities. A range of techniques to improve performance within this regime are then investigated, including the use of two-colour and deep ultraviolet laser pulses. Finally, further simulations demonstrate that the deposition of electron energy into the hotspot of a low convergence ratio implosion through auxiliary heating also leads to significant increases in yield. Results include break even for 1.1 MJ of total energy input (including an estimated 370 kJ of short-pulse laser energy to produce electron beams for the auxiliary heating), but are found to be highly dependent upon the efficiency with which electron beams can be created and transported to the hotspot to drive the heating mechanism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparing Capacity Credit Calculations for Wind: A Case Study in Texas

The degree to which wind energy can contribute to the capacity needed to meet resource adequacy requirements, also known as capacity credit (CC), varies regionally with wind resource and correlation to net load. CC is an important metric widely used for resource planning and resource adequacy assessments. However, there are multiple methods for computing and estimating CC, depending on specific needs, access to data, and computational burden. It is unclear the extent to which the CC computation method may influence the result. To address this, we use a probabilistic resource adequacy tool and multiple approximation methods to systematically assess the CC of wind for near-term wind deployment under a case study in Texas. We find that proper consideration of transmission constraints is important; some approximation methods may overestimate the CC of wind due to a lack of consideration of transmission constraints, while other approximation methods may underestimate the CC by not capturing the ability of wind to be shipped to neighboring regions. In this case study, we find that several approximation methods do come close to the CC calculated by more robust probabilistic methods. However, the best approximation method may vary on a case-by-case basis, depending on system-specific considerations.

17 WIND ENERGY↗

Second harmonic generation for estimating state of charge of lithium-ion batteries

This study applied the nonlinear ultrasonic method, second harmonic generation, to precisely estimate the state of charge (SoC) in lithium-ion batteries. The second harmonic of the longitudinal wave is generated on a pouch cell battery at 5 MHz with a through-transmission setup. The relative nonlinear parameter β' is determined by analyzing the amplitudes at the fundamental and second harmonic frequencies. To enhance the nonlinear parameter's measurement accuracy, multiple excitation amplitudes are employed. Two separate charge/discharge tests (four-cycle and eight-cycle) are conducted on the battery at a rate of C/10. The nonlinear parameter is measured periodically during the charge/discharge process, and temperature compensation is applied to the measurement. The correlation curves between the nonlinear parameter and the actual SoC align well for the four-cycle and eight-cycle tests, and a robust linear relationship is observed for both correlation curves. A linear model and a second-order polynomial model are applied to fit the correlation using all data points from both tests. The two models are employed to validate the SoC prediction on a second battery by using a four-cycle test. Furthermore, the results indicate that both models can predict the SoC with an accuracy of approximately 3%, whereas the polynomial model demonstrates smaller errors in the regions near 0% and 100% SoC. Therefore, the nonlinear parameter β', measured through the second harmonic generation, can effectively predict lithium-ion battery SoC with an accuracy of less than 3%.

25 ENERGY STORAGE↗

The Global Technical, Economic, and Feasible Potential of Renewable Electricity

Renewable electricity generation will need to be rapidly scaled to address climate change and other environmental challenges. Doing so effectively will require an understanding of resource availability. We review estimates for renewable electricity of the global technical potential, defined as the amount of electricity that could be produced with current technologies when accounting for geographical and technical limitations as well as conversion efficiencies; economic potential, which also includes cost; and feasible potential, which accounts for societal and environmental constraints. We consider utility-scale and rooftop solar photovoltaics, concentrated solar power, onshore and offshore wind, hydropower, geothermal electricity, and ocean (wave, tidal, ocean thermal energy conversion, and salinity gradient energy) technologies. We find that the reported technical potential for each energy resource ranges over several orders of magnitude across and often within technologies. Therefore, we also discuss the main factors explaining why authors find such different results. According to this review and on the basis of the most robust studies, we find that technical potentials for utility-scale solar photovoltaic, concentrated solar power, onshore wind, and offshore wind are above 100 PWh/year. Hydropower, geothermal electricity, and ocean thermal energy conversion have technical potentials above 10 PWh/year. Rooftop solar photovoltaic, wave, and tidal have technical potentials above 1 PWh/year. Salinity gradient has a technical potential above 0.1 PWh/year. The literature assessing the global economic potential of renewables, which considers the cost of each renewable resource, shows that the economic potential is higher than current and near-future electricity demand. Fewer studies have calculated the global feasible potential, which considers societal and environmental constraints. While these ranges are useful for assessing the magnitude of available energy sources, they may omit challenges for large-scale renewable portfolios.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Developing and Testing a Novel Stochastic Ice Microphysics Parameterization for Cloud and Climate Models Using ARM Field Campaign Data (Final Progress Report)

The major goals of this project were: 1) to use field campaign measurements from DOE’s Atmospheric Radiation Measurement (ARM) program to characterize variability of important parameters describing properties of ice particles in the atmosphere; 2) based on this observational analysis, to develop a parameterization scheme for weather and climate models that stochastically varies these parameters, and implement the new scheme into a weather model called the Weather Research and Forecasting model (WRF); 3) to use WRF coupled with the new stochastic scheme to simulate ARM field campaign thunderstorm cases and analyze how accounting for this parameter variability affects the model simulations. This work was performed jointly between the National Center for Atmospheric Research, University of Oklahoma, and University of Utah. To accomplish these goals, we extended an approach previously developed to characterize the variability in the size distribution of ice particles to parameters that are explicitly represented in models (i.e., relationships between ice particle mass and size, and between particle fall velocity and size). Our project was, to our knowledge, the first to apply observationally-constrained estimates of this parameter variability describing mass-size and fall velocity-size in a modeling framework. Our results showed efficacy of the approach, evaluated using ARM observations. Similarly, to our knowledge, work in this project was the first to propose and evaluate in detail a stochastic approach for unresolved turbulent mixing in high-resolution model simulations against detailed, benchmark large eddy simulations and ARM observations. Results showed some promising behavior, particularly with increased mixing and dilution of air in thunderstorm cores with surrounding environmental air, bringing the stochastic simulations closer to the benchmark large eddy simulations; however, results were somewhat degraded using stochastic mixing compared to observations from the AMIE/DYNAMO field campaign. This project also further refined and applied a modeling methodology called “piggybacking” that can robustly separate dynamical and thermodynamic impacts of model changes, and comparison studies of different models based on cases developed from ARM observations. Finally, this project directly supported three graduate students who completed their PhDs as well as a postdoctoral research fellow.

54 ENVIRONMENTAL SCIENCES↗

A multi-algorithm approach for modeling coastal wetland eco-geomorphology

Coastal wetlands play an important role in the global water and biogeochemical cycles. Climate change makes it more difficult for these ecosystems to adapt to the fluctuation in sea levels and other environmental changes. Given the importance of eco-geomorphological processes for coastal wetland resilience, many eco-geomorphology models differing in complexity and numerical schemes have been developed in recent decades. However, their divergent estimates of the response of coastal wetlands to climate change indicate that substantial structural uncertainties exist in these models. To investigate the structural uncertainty of coastal wetland eco-geomorphology models, we developed a multi-algorithm model framework of eco-geomorphological processes, such as mineral accretion and organic matter accretion, within a single hydrodynamics model. The framework is designed to explore possible ways to represent coastal wetland eco-geomorphology in Earth system models and reduce the related uncertainties in global applications. We tested this model framework at three representative coastal wetland sites: two saltmarsh wetlands (Venice Lagoon and Plum Island Estuary) and a mangrove wetland (Hunter Estuary). Through the model–data comparison, we showed the importance of using a multi-algorithm ensemble approach for more robust predictions of the evolution of coastal wetlands. We also found that more observations of mineral and organic matter accretion at different elevations of coastal wetlands and evaluation of the coastal wetland models at different sites in diverse environments can help reduce the model uncertainty.

58 GEOSCIENCES↗

LA100 Equity Strategies. Chapter 11: Truck Electrification for Improved Air Quality and Health

The LA100 Equity Strategies project integrates community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. This report focuses on truck electrification as a means to improve air quality and health in traffic and air quality disadvantaged communities. It also identifies potential strategies to more equitably distribute air quality benefits from electrification of trucks, defined here as heavy-duty vehicles over 8,500 pounds (lbs) gross vehicle weight. Specifically, NREL analyzed 1) baseline air pollutant emissions, 2) emissions reductions associated with incremental increases in electrification of three types of heavy-duty trucks in 2035, and 3) resultant changes to air pollutant concentrations for selected census tracts along major roadways in disadvantaged and non-disadvantaged communities for comparison. In addition, NREL analyzed the impact of estimated pollutant concentrations on several health effects and the distribution of those health effects by disadvantaged community status. NREL's analysis is complemented by a University of California Los Angeles (UCLA) analysis of air quality benefits from transportation electrification, which included light-duty vehicles (Chapter 15) and evaluated regional air-quality changes across Los Angeles. Research was guided by input from the community engagement process, and associated equity strategies are presented in alignment with that guidance.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Robust Rapid Cellular Metabolite Sensing Using Benchtop NMR and SABRE-Hyperpolarized [1- 13 C]Pyruvate

Hyperpolarized NMR has emerged as a powerful analytical technique to significantly enhance targeted NMR signals, improving the sensitivity for investigations of unique chemical and biological dynamics. Here, we demonstrate the use of a hyperpolarization strategy based on Signal Amplification By Reversible Exchange (SABRE) to generate highly reproducible doses of a hyperpolarized [1- 13 C]pyruvate probe for benchtop characterization of yeast metabolism. This method allows rapid, scalable, and benchtop preparation of biocompatible hyperpolarized solutions suitable for live-cell experiments. We show that this production can be dove-tailed into a modular, compact workflow to characterize real-time metabolism in cell cultures, using Saccharomyces cerevisiae (Baker’s yeast) as a model organism. With high temporal resolution, we show that this method can resolve the conversion of hyperpolarized [1- 13 C]pyruvate into oxidative decarboxylation products CO 2 and bicarbonate. This conversion exhibits sustained and detectable metabolic activity for over 300 s after introduction of the agent to the cells. We model the metabolite kinetics to show decarboxylation activity and derive estimates of the pH over time from the CO 2 and bicarbonate (carbonic acid buffer system) equilibrium to probe changes in the cellular environment during active metabolism. These results highlight the utility of benchtop SABRE-hyperpolarized [1- 13 C]pyruvate as a scalable, specific probe for metabolic phenotyping of living cells using compact, low-cost instrumentation well-suited for future high-throughput applications across microbial engineering, drug response profiling, and dynamic metabolic screening.

fungi↗

Assessing tension metrics with dark energy survey and Planck data

ABSTRACT Quantifying tensions – inconsistencies amongst measurements of cosmological parameters by different experiments – has emerged as a crucial part of modern cosmological data analysis. Statistically significant tensions between two experiments or cosmological probes may indicate new physics extending beyond the standard cosmological model and need to be promptly identified. We apply several tension estimators proposed in the literature to the dark energy survey (DES) large-scale structure measurement and Planck cosmic microwave background data. We first evaluate the responsiveness of these metrics to an input tension artificially introduced between the two, using synthetic DES data. We then apply the metrics to the comparison of Planck and actual DES Year 1 data. We find that the parameter differences, Eigentension, and Suspiciousness metrics all yield similar results on both simulated and real data, while the Bayes ratio is inconsistent with the rest due to its dependence on the prior volume. Using these metrics, we calculate the tension between DES Year 1 3 × 2pt and Planck, finding the surveys to be in ∼2.3σ tension under the ΛCDM paradigm. This suite of metrics provides a toolset for robustly testing tensions in the DES Year 3 data and beyond.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Quantifying Uncertainties In Neutron-Alpha Scattering With Chiral Nucleon-Nucleon And Three-Nucleon Forces

We report that modern ab initio theory combined with high-quality nucleon-nucleon (NN) and three-nucleon (3N) interactions from chiral effective field theory (EFT) can provide a predictive description of low-energy light-nuclei reactions relevant for astrophysics and fusion-energy applications. However, the high cost of computations has so far impeded a complete analysis of the uncertainty budget of such calculations. Starting from NN potentials up to fifth order (N 4 LO) combined with leading-order 3N forces, we study how the order-by-order convergence of the chiral expansion and confidence intervals for the 3N contact and contact-plus-one-pion-exchange low-energy constants (c E and c D ) contribute to the overall uncertainty budget of many-body calculations of neutron- 4 He (n-α) elastic scattering. We compute structure and reaction observables for three-, four-, and five-nucleon systems within the ab initio frameworks of the no-core shell model and no-core shell model with continuum. Using a small set of design runs, we construct a Gaussian process model (GPM) that acts as a statistical emulator for the theory. With this, we gain insight into how uncertainties in the 3N low-energy constants propagate throughout the calculation and determine the Bayesian posterior distribution of these parameters with Markov-Chain Monte Carlo. We find rapidly converging n-α phase shifts with respect to the chiral order. With the adopted leading-order 3N force, calculations based on the NN interaction at N 4 LO of Entem, Machleidt, and Nosyk are unable to reproduce the experimental phase shifts in the 3/2 - channel within the estimated chiral truncation errors. Closer agreement with empirical data is found when using an older parametrization of the NN interaction at order N 3 LO, and the position and width of the P-wave resonances can be used to reduce the uncertainty of the 3N low-energy constants. The present results point to a lack of spin-orbit strength when the newer parametrization of the chiral NN force up to fifth order is combined with the leading-order 3N force. The inclusion of higher-order 3N-force terms may be required to recover the missing strength. GPMs can act as fast and accurate emulators of ab initio many-body calculations of low-energy scattering and reactions of light nuclei, opening the way to a robust quantification of theoretical uncertainties grounded in the description of the underlying chiral Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗