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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Silver diamine fluoride differentially affects dentin and hypomineralized enamel permeabilities

OBJECTIVES: To investigate the physicochemical effect of silver diamine fluoride (SDF) by correlating permeability with mineral density and elemental composition of hypomineralized enamel and carious dentin. METHODS: Enamel and dentin from human carious primary teeth with and without SDF treatment in-vivo, and hypomineralized enamel from permanent molars with and without SDF treatment in-vitro were scanned using micro X-ray computed tomography. Spatial maps of biometals (calcium, zinc), phosphorus, and silver were generated using X-ray fluorescence microprobe. Permeabilities were computed using Porous Microstructure Analysis software. RESULTS: The intrinsic permeability of SDF-treated carious dentin was 14.3 % lower than untreated sound dentin (6.39e-15 ± 3.01e-15 m² vs 7.46e-15 ± 1.82e-15 m²; P < 0.0001), while untreated carious dentin was 98.4 % higher (1.48e-14 ± 7.11e-15 m²; P < 0.0001). SDF-treated and untreated transparent dentin showed similar reduced permeabilities (75.6 % and 78.4 % lower than untreated sound dentin, respectively; P = 0.93). Severely hypomineralized enamel showed permeability reaching 108.1 % of adjacent sound dentin (5.71e-15 ± 2.04e-15 m² vs 5.28e-15 ± 1.30e-15 m²; P = 0.1409) and was significantly higher than mildly hypomineralized enamel (1.39e-15 ± 1.04e-15 m²; P < 0.0001). SDF treatment did not significantly impact the permeability of severely hypomineralized enamel (12.4 % reduction; P = 0.07). Principal component regression identified Zn level as a significant effector of tissue permeabilities in carious primary teeth (P < 0.0001). SIGNIFICANCE: This study introduces a computational method to measure dental tissue permeability, and demonstrates that SDF significantly reduces permeability in carious dentin but not intact hypomineralized enamel. The study reveals biometal Zn localization can alter dentin and enamel permeabilities, providing new insights into pathobiological mechanisms underlying caries and hypomineralization.

Chou, Conrad↗
DOE OSTI2025

Evaluating the Trustworthiness of Explainable Artificial Intelligence (XAI) Methods Applied to Regression Predictions of Arctic Sea Ice Motion

Abstract Recent advances in explainable artificial intelligence (XAI) methods show promise for understanding predictions made by machine learning (ML) models. XAI explains how the input features are relevant or important for the model predictions. We train linear regression (LR) and convolutional neural network (CNN) models to make 1-day predictions of sea ice velocity in the Arctic from inputs of present-day wind velocity and previous-day ice velocity and concentration. We apply XAI methods to the CNN and compare explanations to variance explained by LR. We confirm the feasibility of using a novel XAI method [i.e., global layerwise relevance propagation (LRP)] to understand ML model predictions of sea ice motion by comparing it to established techniques. We investigate a suite of linear, perturbation-based, and propagation-based XAI methods in both local and global forms. Outputs from different explainability methods are generally consistent in showing that wind speed is the input feature with the highest contribution to ML predictions of ice motion, and we discuss inconsistencies in the spatial variability of the explanations. Additionally, we show that the CNN relies on both linear and nonlinear relationships between the inputs and uses nonlocal information to make predictions. LRP shows that wind speed over land is highly relevant for predicting ice motion offshore. This provides a framework to show how knowledge of environmental variables (i.e., wind) on land could be useful for predicting other properties (i.e., sea ice velocity) elsewhere. Significance Statement Explainable artificial intelligence (XAI) is useful for understanding predictions made by machine learning models. Our research establishes trustability in a novel implementation of an explainable AI method known as layerwise relevance propagation for Earth science applications. To do this, we provide a comparative evaluation of a suite of explainable AI methods applied to machine learning models that make 1-day predictions of Arctic sea ice velocity. We use explainable AI outputs to understand how the input features are used by the machine learning to predict ice motion. Additionally, we show that a convolutional neural network uses nonlinear and nonlocal information in making its predictions. We take advantage of the nonlocality to investigate the extent to which knowledge of wind on land is useful for predicting sea ice velocity elsewhere.

Hoffman, Lauren [Scripps Institution of Oceanograp↗
DOE OSTI2021

Machine learning-based microstructure prediction during laser sintering of alumina

Abstract Predicting material’s microstructure under new processing conditions is essential in advanced manufacturing and materials science. This is because the material’s microstructure hugely influences the material’s properties. We demonstrate an elegant machine learning algorithm that faithfully predicts the microstructure under new conditions, without the need of knowing the governing laws. We name this algorithm, RCWGAN-GP, which is regression-based conditional generative adversarial networks with Wasserstein loss function and gradient penalty. This algorithm was trained with experimental SEM micrographs from laser-sintered alumina under various laser powers. The RCWGAN-GP realistically regenerates the SEM micrographs under the trained laser powers. Impressively, it also faithfully predicts the alumina’s microstructure under unexplored laser powers. The predicted microstructure features, including the morphology of the sintered particles and the pores, match the experimental SEM micrographs very well. We further quantitatively examined the prediction accuracy of the RCWGAN-GP. We trained the algorithm with computer-created micrograph datasets of secondary-phase growth governed by the well-known Johnson–Mehl–Avrami (JMA) equation. The RCWGAN-GP accurately regenerates the micrographs at the trained time series, in terms of the grains’ shapes, sizes, and spatial distributions. More importantly, the predicted secondary phase fraction accurately follows the JMA curve.

08 HYDROGEN↗
DOE OSTI2024

Object-oriented analysis as a foundation for building climate storylines of compounding short-term drought and crop heat stress

Introduction: Crops are vulnerable to precipitation and heat extremes during late spring through summer. Methods: We analyzed for a north-central U.S. region short-term drought and agricultural heat stress during April-May-June-July. We used the 4-km Parameter Elevation Regression on Independent Slopes Model (PRISM) for observations, aggregated to a 25-km grid, and two 25-km Regional Climate Model version 4 (RegCM4) simulns used either GFDL- or MPI-GCM boundary conditions. We chose 1981-2000 as our contemporary time period, and 2041- 2060 as our scenario time period, which used the Representative Concentration Pathway 8.5 emissions scenario. We used object-oriented analysis to identify events of interest in observations and simulations by identifying objects in a space-time domain that meet specified criteria, such as exceeding a heat-stress temperature threshold. The event diagnosis allowed analysis of compound events, occurring when temperature and drought objects overlap. Results: Identified objects yielded events that can undermine agricultural productivity and which are thus relevant to decision makers, making them building blocks for possible climate storylines. The observations and simulations showed similar spatial distributions of event frequencies across the analysis region. However, the simulations attained this distribution by having fewer events that tend to cover larger areas compared to observed events, suggesting that the effective resolution of the simulations was coarser than their 25-km grids. Short-term drought frequency increased and heat-stress frequency decreased in transitioning to the scenario climate. When compounding occurred heat-stress events generally preceded the short-term drought events. The overlapping, compound events tended to be more extreme compared to non-overlapping events of either type. Discussion: The information yielded projected changes in these agriculturally motivated events. One prominent conditional behavior emerging from the work was that a heat-stress event should be a warning to watch for potential drought, as both could compound each other to more intense levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Disentangling Alzheimer’s disease neurodegeneration from typical brain ageing using machine learning

Abstract Neuroimaging biomarkers that distinguish between changes due to typical brain ageing and Alzheimer’s disease are valuable for determining how much each contributes to cognitive decline. Supervised machine learning models can derive multivariate patterns of brain change related to the two processes, including the Spatial Patterns of Atrophy for Recognition of Alzheimer’s Disease (SPARE-AD) and of Brain Aging (SPARE-BA) scores investigated herein. However, the substantial overlap between brain regions affected in the two processes confounds measuring them independently. We present a methodology, and associated results, towards disentangling the two. T1-weighted MRI scans of 4054 participants (48–95 years) with Alzheimer’s disease, mild cognitive impairment (MCI), or cognitively normal (CN) diagnoses from the Imaging-based coordinate SysTem for AGIng and NeurodeGenerative diseases (iSTAGING) consortium were analysed. Multiple sets of SPARE scores were investigated, in order to probe imaging signatures of certain clinically or molecularly defined sub-cohorts. First, a subset of clinical Alzheimer’s disease patients (n = 718) and age- and sex-matched CN adults (n = 718) were selected based purely on clinical diagnoses to train SPARE-BA1 (regression of age using CN individuals) and SPARE-AD1 (classification of CN versus Alzheimer’s disease) models. Second, analogous groups were selected based on clinical and molecular markers to train SPARE-BA2 and SPARE-AD2 models: amyloid-positive Alzheimer’s disease continuum group (n = 718; consisting of amyloid-positive Alzheimer’s disease, amyloid-positive MCI, amyloid- and tau-positive CN individuals) and amyloid-negative CN group (n = 718). Finally, the combined group of the Alzheimer’s disease continuum and amyloid-negative CN individuals was used to train SPARE-BA3 model, with the intention to estimate brain age regardless of Alzheimer’s disease-related brain changes. The disentangled SPARE models, SPARE-AD2 and SPARE-BA3, derived brain patterns that were more specific to the two types of brain changes. The correlation between the SPARE-BA Gap (SPARE-BA minus chronological age) and SPARE-AD was significantly reduced after the decoupling (r = 0.56–0.06). The correlation of disentangled SPARE-AD was non-inferior to amyloid- and tau-related measurements and to the number of APOE ε4 alleles but was lower to Alzheimer’s disease-related psychometric test scores, suggesting the contribution of advanced brain ageing to the latter. The disentangled SPARE-BA was consistently less correlated with Alzheimer’s disease-related clinical, molecular and genetic variables. By employing conservative molecular diagnoses and introducing Alzheimer’s disease continuum cases to the SPARE-BA model training, we achieved more dissociable neuroanatomical biomarkers of typical brain ageing and Alzheimer’s disease.

Hwang, Gyujoon↗
DOE OSTI2023

Field evaluation of semi‐automated moisture estimation from geophysics using machine learning

Geophysical methods can provide three-dimensional (3D), spatially continuous estimates of soil moisture. However, point-to-point comparisons of geophysical properties to measure soil moisture data are frequently unsatisfactory, resulting in geophysics being used for qualitative purposes only. This is because (1) geophysics requires models that relate geophysical signals to soil moisture, (2) geophysical methods have potential uncertainties resulting from smoothing and artifacts introduced from processing and inversion, and (3) results from multiple geophysical methods are not easily combined within a single soil moisture estimation framework. To investigate these potential limitations, an irrigation experiment was performed wherein soil moisture was monitored through time, and several surface geophysical datasets indirectly sensitive to soil moisture were collected before and after irrigation: ground penetrating radar, electrical resistivity tomography (ERT), and frequency domain electromagnetics (FDEM). Data were exported in both raw and processed form, and then snapped to a common 3D grid to facilitate moisture prediction by standard calibration techniques, multivariate regression, and machine learning. A combination of inverted ERT data, raw FDEM, and inverted FDEM data was most informative for predicting soil moisture using a random regression forest model (one-thousand 60/40 training/test cross-validation folds produced root mean squared errors ranging from 0.025–0.046 cm 3 /cm 3 ). This cross-validated model was further supported by a separate evaluation using a test set from a physically separate portion of the study area. Machine learning was conducive to a semi-automated model-selection process that could be used for other sites and datasets to locally improve accuracy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Leveraging transfer learning and leaf spectroscopy for leaf trait prediction with broad spatial, species, and temporal applicability

Accurate and reliable prediction of leaf traits is crucial for understanding plant adaptations to environmental variation, monitoring terrestrial ecosystems, and enhancing comprehension of functional diversity and ecosystem functioning. Currently, various approaches (e.g., statistical, physical models) have been developed to estimate leaf traits through hyperspectral remote sensing and leaf spectroscopy. However, the absence of high-performing, transferable, and stable models across various domains of space, plant functional types (PFTs) and seasons hinder our ability to quantify and comprehend spatiotemporal variations in leaf traits. This study proposes robust and highly transferable models for better predicting leaf traits with hyperspectral reflectance. Initially, three datasets were assembled, pairing common leaf traits — chlorophyll (Chla+b), carotenoids (Ccar), leaf mass per area (LAM), equivalent water thickness (EWT) — with leaf spectra measurements collected across diverse geographic locations in the U.S. and Europe, PFTs, and seasons. Measurements were acquired using spectroradiometers (e.g., ASD FieldSpec 3/4/Pro and SVC HR-1024i) with integrating spheres, leaf clips, and contact probes. Here, we then developed transfer learning-based hybrid models that incorporated the domain knowledge of radiative transfer models (RTMs) through pretraining processes and were well-constrained by fine-tuning with field measurements. Through comparison with other state-of-the-art statistical models, including partial-least squares regression (PLSR) and Gaussian Process Regression (GPR), as well as pure physical models, we found that the proposed transfer learning models achieved better predictive performance and higher transferability. Specifically, compared to other statistical models and pure RTMs, the transfer learning model exhibited higher coefficient of determination (R 2 ) values with range of 0.01 to 0.79, lower normalized root mean square error (NRMSE) with range of 0.06 % to 33.25 % in model performance. Additionally, the models exhibited improved transferability, with higher R 2 values range from 0.04 to 0.32, lower NRMSE range from 0.08 % to 30.81 %. The findings underscore that transfer learning models through integrating domain knowledge from RTMs and limited observations, can harness the advantages of both RTMs and statistical models and serve as a promising approach for effectively predicting leaf traits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Mapping foliar photosynthetic capacity in sub-tropical and tropical forests with UAS-based imaging spectroscopy: Scaling from leaf to canopy

Accurate understanding of the variability in foliar physiological traits across landscapes is critical to improve parameterization and evaluation of terrestrial biosphere models (TBMs) that seek to represent the response of terrestrial ecosystems to a changing climate. Numerous studies suggest imaging spectroscopy can characterize foliar biochemical and morphological traits at the canopy scale, but there is only limited evidence for retrieving canopy photosynthetic capacity (e.g., maximum carboxylation rate, V c,max and maximum electron transport rate, J max ). Moreover, the effect of canopy structure within forest communities on scaling up spectra-trait relationships from leaf to canopy level is not well known. To advance the spectra-trait approach and enable the estimation of key traits using remote sensing, we collected imaging spectroscopy data from an Unoccupied Aerial System (UAS) platform over two forest sites in China (a subtropical forest in Mt. Dinghu and a tropical rainforest in Xishuangbanna). At these sites, we also collected ground measurements of leaf spectra and traits, including biochemical (leaf nitrogen, phosphorus, chlorophyll, and water content), morphological (leaf mass per area, LMA) and physiological (V c,max25 and J max25 ) traits (n=135 tree-crowns from 42 species across two sites). Using a partial least-squares regression (PLSR) approach, we built and tested spectra-trait models with repeated cross-validation. The spectral models developed with leaf spectra were directly transferred to canopy spectra to evaluate the effect of canopy structure. Here we further applied canopy spectral models to map these traits at individual tree-crown scale. The results demonstrate that (1) UAS-based canopy spectra can be used to estimate V c,max (R 2 =0.55, nRMSE=11.79%), Jmax (R 2 =0.54, nRMSE=12.34%), and five additional foliar traits (R 2 =0.38-0.60, nRMSE=10.11-13.56%) at the tree-crown scale with demonstrated generalizability across two sites; (2) canopy structure strongly affects the spectratrait relationships from leaf to canopy level, but the effects vary considerably across foliar traits and cannot be well captured by the 4SAIL canopy radiative transfer model. UAS-based imaging spectroscopy maps large variability in all foliar traits (including physiological traits) with spatially explicit information, reproducing the field-observed inter- and intra-specific variations. These results demonstrate the capability of using UAS-based imaging spectroscopy for characterizing the variability of foliar physiological traits at individual tree-crown scale over forest landscapes and highlight the similar generalizability but different biophysical mechanisms underlying spectra-trait relationships at leaf and canopy levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Distribution Development for the RDX Regional Model at Los Alamos National Laboratory - 20385

Representing uncertainty in model inputs often means finding a balance between uncertainty and physical reality. Developing wide distributions may seem conservative in principle, but this approach may lead to unrealistic model results. Characterizing the current state of knowledge of stochastic inputs presents many challenges, especially if the data available are limited or have limited relevance to the site. Relationships among these inputs may also be important to represent but are typically complex or difficult to define. Often special adjustments must be made to account for reduced credibility in particular data. If parameters are strongly related to one another, a correlation structure may be developed for input to the model. Other techniques such as regression models may be used to incorporate relationships between the information available and the desired parameters. The process of developing distributions must consider details of the model in terms of what the distribution is meant to represent. This paper uses the example of a probabilistic fate and transport model for hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the regional aquifer at Los Alamos National Laboratory (LANL). For many parameters, a single draw is applied to all space and time over which the model is run, for a single iteration. This simplification is often made for many reasons, and can often be beneficial, but also adds additional complexity in the distribution development process. Defining the distributional goals as they relate to the modeling process is an important step, which should take place prior to evaluation of the data. Usually, the distributions developed are meant to characterize the average value of the parameter over the spatial and temporal domain of the model. Distribution development requires consideration of many sources of information on the parameter where available, ideally from multiple references. Examples of different sources include data from different references but also from different conditions, measurement methods, or experimental types. Depending on these conditions and the reliability or relevance of particular references, different sources of data may each contribute valuable information but have varying relevance to the site. In these cases, weighting data unequally is a useful way to incorporate this information. As an example, aqueous dispersivity data are available for a variety of rock types. Only a few values are available for the desired rock type, and this is not enough to develop a distribution. Therefore, dispersivity values from other rock types are included in distribution development but are down-weighted such that the best data have the most influence on the distribution developed. In another case, K{sub d} distributions in the model are meant to represent a known composition of multiple soil types. Data from these materials are weighted accordingly to develop a distribution for the weighted average K{sub d} across soil types. Other cases include varying reliability of different sources, and weighting data according to the confidence in these sources. In some cases, input parameters are correlated with one another. An example is advective porosity, which is positively correlated with total porosity and must be less than total porosity. Paired data with both parameters must exist to discern the relationship between the two parameters and if it is necessary to build a correlation structure into the model. In general, correlated parameters may be represented in the model by a multivariate distribution, or perhaps more desirably, capturing the correlation within the developed distributions which may be treated as independent from one another. In the example of porosity, this can be done by transforming advective porosity into a proportion of total porosity which may be drawn independently from the distribution of total porosity. This paper explores how complex data and correlations can be incorporated to meet the distributional goals of the model, using the RDX regional model as a detailed example. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

EFIT-Prime: Probabilistic and physics-constrained reduced-order neural network model for equilibrium reconstruction in DIII-D

We introduce EFIT-Prime, a novel machine learning surrogate model for EFIT (Equilibrium FIT) that integrates probabilistic and physics-informed methodologies to overcome typical limitations associated with deterministic and ad hoc neural network architectures. EFIT-Prime utilizes a neural architecture search-based deep ensemble for robust uncertainty quantification, providing scalable and efficient neural architectures that comprehensively quantify both data and model uncertainties. Physically informed by the Grad–Shafranov equation, EFIT-Prime applies a constraint on the current density J tor and a smoothness constraint on the first derivative of the poloidal flux, ensuring physically plausible solutions. Furthermore, the spatial location of the diagnostics is explicitly incorporated in the inputs to account for their spatial correlation. Extensive evaluations demonstrate EFIT-Prime's accuracy and robustness across diverse scenarios, most notably showing good generalization on negative-triangularity discharges that were excluded from training. Timing studies indicate an ensemble inference time of 15 ms for predicting a new equilibrium, offering the possibility of plasma control in real-time, if the model is optimized for speed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Machine Learning Correlation of Electron Micrographs and ToF-SIMS for the Analysis of Organic Biomarkers in Mudstone

The spatial distribution of organics in geological samples can be used to determine when and how these organics were incorporated into the host rock. Mass spectrometry (MS) imaging can rapidly collect a large amount of data, but ions produced are mixed without discrimination, resulting in complex mass spectra that can be difficult to interpret. Here, we apply unsupervised and supervised machine learning (ML) to help interpret spectra from time-of-flight-secondary ion mass spectrometry (ToF-SIMS) of an organic-carbon-rich mudstone of the Middle Jurassic of England (UK). It was previously shown that the presence of sterane molecular biomarkers in this sample can be detected via ToF-SIMS (Pasterski, M. J. et al., Astrobiology 2023, 23, 936). We use unsupervised ML on scanning electron microscopy–electron dispersive spectroscopy (SEM-EDS) measurements to define compositional categories based on differences in elemental abundances. We then test the ability of four ML algorithms─k-nearest neighbors (KNN), recursive partitioning and regressive trees (RPART), eXtreme gradient boost (XGBoost), and random forest (RF)─to classify the ToF-SIM spectra using (1) the categories assigned via SEM-EDS, (2) organic and inorganic labels assigned via SEM-EDS, and (3) the presence or absence of detectable steranes in ToF-SIMS spectra. In terms of predictive accuracy and balanced accuracy, KNN was the best performing model and RPART the worst. The feature importance, or the specific features of the ToF-SIM spectra used by the models to make classifications, cannot be determined for KNN, preventing posthoc model interpretation. Nevertheless, the feature importance extracted from the other models was useful for interpreting spectra. In conclusion, we determined that some of the organic ions used to classify biomarker containing spectra may be fragment ions derived from kerogen which is abundant in this mudstone sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mitigating contamination in LSS surveys: a comparison of methods

ABSTRACT Future large-scale structure surveys will measure the locations and shapes of billions of galaxies. The precision of such catalogues will require meticulous treatment of systematic contamination of the observed fields. We compare several existing methods for removing such systematics from galaxy clustering measurements. We show how all the methods, including the popular pseudo-Cℓ Mode Projection and Template Subtraction methods, can be interpreted under a common regression framework and use this to suggest improved estimators. We show how methods designed to mitigate systematics in the power spectrum can be used to produce clean maps, which are necessary for cosmological analyses beyond the power spectrum, and we extend current methods to treat the next-order multiplicative contamination in observed maps and power spectra, which reduced power spectrum errors from $\Delta \chi ^2_{\rm C_\ell }\simeq 10$ to ≃ 1 in simulated analyses. Two new mitigation methods are proposed, which incorporate desirable features of current state-of-the-art methods while being simpler to implement. Investigating the performance of all the methods on a common set of simulated measurements from Year 5 of the Dark Energy Survey, we test their robustness to various analysis cases. Our proposed methods produce improved maps and power spectra when compared to current methods, while requiring almost no user tuning. We end with recommendations for systematics mitigation in future surveys, and note that the methods presented are generally applicable beyond the galaxy distribution to any field with spatial systematics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

HostSub_GP: Precise Galaxy Background Subtraction in Transient Long-slit Spectroscopy with Gaussian Processes

We present a novel host galaxy subtraction technique in long-slit spectroscopy for extragalactic transients. Unlike classic methods which generally estimate the background using simple interpolation of local galaxy flux in the 2D spectrum, our approach leverages multi-band archival images of the host galaxies to model the background emission from the galaxy in the 2D spectrum. Such imaging encodes the wavelength-dependent galaxy profile along the slit, and is readily accessible through wide-field imaging surveys. We construct a smooth prior for the 2D galaxy profile with a Gaussian process (GP) based on these reference images, and use another GP to model the correlated deviations from the prior in the observed spectrum. This enables accurate inference of the galaxy flux blended with the transient. On synthetic long-slit data of a spiral galaxy extracted from a Multi Unit Spectroscopic Explorer hyper-spectral cube, the GP method remains robust as long as the host galaxy is spatially resolved and consistently outperforms classic methods. We apply the method to archival Keck spectra of two real transients, SN 2019eix and AT 2019qiz, to further demonstrate how the method uniquely recovers weak spectral features amid strong galaxy contamination, enabling refined constraints on the properties of both transients. We have released the software implementation, HostSub_GP, a scalable toolkit that leverages JAX, with an MIT license.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

ClimSim: A large multi-scale dataset for hybrid physics-ML climate emulation

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore’s Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to MLexperts because of lack of training data and relevant, easy-to-use workflows. Wepresent ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator’s macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res2) and code(https://leap-stc.github.io/ClimSim)arereleasedopenlytosupport the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.

artificial intelligence, machine learning↗
DOE OSTI2023

Biogeophysical Effects of Land-Use and Land-Cover Change Not Detectable in Warmest Month

Land-use and land-cover changes (hereafter simply “land use”) alter climates biogeophysically by affecting surface fluxes of energy and water. Yet, near-surface temperature responses to land use across observational versus model-based studies and spatial-temporal scales can be inconsistent. Here we assess the prevalence of the historical land use signal of daily maximum temperatures averaged over the warmest month of the year (t LU ) using regularized optimal fingerprinting for detection and attribution. We use observations from the Climatic Research Unit and Berkeley Earth alongside historical simulations with and without land use from phase 6 of the Coupled Model Intercomparison Project to reconstruct an experiment representing the effects of land use on climate. To assess the signal of land use at spatially resolved continental and global scales, we aggregate all input data across reference regions and continents, respectively. At both scales, land use does not comprise a significantly detectable set of forcings for two of four Earth system models and their multimodel mean. Furthermore, using a principal component analysis, we find that t LU is mostly composed of the nonlocal effects of land use rather than its local effects. These findings show that, at scales relevant for climate attribution, uncertainties in Earth system model representations of land use are too high relative to the effects of internal variability to confidently assess land use.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Understanding the Drivers of Mobility during the COVID-19 Pandemic in Florida, USA Using a Machine Learning Approach

As of March 2021, the State of Florida, U.S.A. had accounted for approximately 6.67% of total COVID-19 (SARS-CoV-2 coronavirus disease) cases in the U.S. The main objective of this research is to analyze mobility patterns during a three month period in summer 2020, when COVID-19 case numbers were very high for three Florida counties, Miami-Dade, Broward, and Palm Beach counties. To investigate patterns, as well as drivers, related to changes in mobility across the tri-county region, a random forest regression model was built using sociodemographic, travel, and built environment factors, as well as COVID-19 positive case data. Mobility patterns declined in each county when new COVID-19 infections began to rise, beginning in mid-June 2020. While the mean number of bar and restaurant visits was lower overall due to closures, analysis showed that these visits remained a top factor that impacted mobility for all three counties, even with a rise in cases. Our modeling results suggest that there were mobility pattern differences between counties with respect to factors relating, for example, to race and ethnicity (different population groups factored differently in each county), as well as social distancing or travel-related factors (e.g., staying at home behaviors) over the two time periods prior to and after the spike of COVID-19 cases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Bayesian time-varying occupancy model for West Nile virus in Ontario, Canada

Occupancy models determine the true presence or absence of a species by adjusting for imperfect detection in surveys. They often assume that species presences can be detected only if sites are occupied during a sampling season. We extended these models to estimate occupancy rates that vary throughout a sampling season as well as account for spatial dependence among sites. For these methods, we constructed a fast Gibbs sampler with the Pólya-Gamma augmentation strategy to conduct inference on covariate effects. We applied these methods to evaluate how environmental conditions and surveillance practices are associated with the presence of West Nile virus in mosquito traps across Ontario, Canada from 2002 to 2017. We found that urban land cover and warm temperatures drove viral occupancy, whereas viral testing on pools with higher proportions of Culex mosquitoes was more likely to result in a positive test for West Nile virus. Models with time-varying occupancy effects achieved much lower Watanabe-Akaike information criteria than models without such effects. Our final model had strong predictive performance on test data that included some of the most extreme seasons, demonstrating the promise of these methods in the study of pathogens spread by mosquito vectors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Studying single-electron traps in newly fabricated Skipper-CCDs for the Oscura experiment using the pocket-pumping technique

Understanding and characterizing very low-energy (⁠ ∼eV) background sources is a must in rare-event searches. Oscura, an experiment aiming to probe electron recoils from sub-GeV dark matter using a 10 kg skipper-CCD detector, has recently fabricated its first two batches of sensors. In this work, we present the characterization of defects/contaminants identified in the buried-channel region of these newly fabricated skipper-CCDs. These defects/contaminants produce deferred charge from trap emission in the images next to particle tracks, which can be spatially resolved due to the sub-electron resolution achieved with these sensors. Using the trap-pumping technique, we measured the energy and cross section associated with these traps in three Oscura prototype sensors from different fabrication batches which underwent different gettering methods during fabrication. Results suggest that the type of defects/contaminants is more closely linked to the fabrication batch rather than to the gettering method used. The exposure-dependent single-electron rate (SER) of one of these sensors was measured ∼100 m underground, yielding (1.8±0.3)×10−3e−/pix/day at 131 K. The impact of the identified traps on the measured exposure-dependent SER is evaluated via a Monte Carlo simulation. Results suggest that the exposure-dependent SER of Oscura prototype sensors would be lower in lower background environments as expected.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗