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DOE OSTI2022

Encoding Diel Hysteresis and the Birch Effect in Dryland Soil Respiration Models through Knowledge-Guided Deep Learning

Soil respiration in dryland ecosystems is challenging to model due to its complex interactions with environmental drivers. Knowledge-guided deep learning provides a much more effective means of accurately representing these complex interactions than traditional Q10-based models. Mutual information analysis revealed that future soil temperature shares more information with soil respiration than past soil temperature, consistent with their clockwise diel hysteresis. We explicitly encoded diel hysteresis, soil drying, and soil rewetting effects on soil respiration dynamics in a newly designed Long Short Term Memory (LSTM) model. The model takes both past and future environmental drivers as inputs to predict soil respiration. The new LSTM model substantially outperformed three Q10-based models and the Community Land Model when reproducing the observed soil respiration dynamics in a semi-arid ecosystem. The new LSTM model clearly demonstrated its superiority for temporally extrapolating soil respiration dynamics, such that the resulting correlation with observational data is up to 0.7 while the correlations of the Q10-based models and the Community Land Model (CLM) are less than 0.4. Our results underscore the high potential for knowledge-guided deep learning to replace Q10-based soil respiration modules in Earth system models.

Jiang, Peishi↗

DOE OSTI2025

Differentially Private Map Matching (DPMM) v1.0

Human mobility trajectories provide valuable information for developing mobility applications, as they contain diverse and rich information about the users. User mobility data is valuable for various applications such as intelligent transportation systems (ITS), commercial business models, and disease-spread models. However, such spatio-temporal traces may pose a threat to user privacy. GPS trajectories in their raw form are not suitable for transportation studies, as they require matching locations with nearest road links — a process called map-matching. This software implements a differential privacy (DP)-based map-matching algorithm, called DPMM, that generates link-level location trajectories in a privacy-preserving manner to protect users' origin destinations (OD) and travel paths. OD privacy is achieved by injecting Planar Laplace noise to the user OD GPS points. Travel-path privacy is provided with randomized travel path construction using exponential DP mechanism. The injected noise level is selected adaptively, by considering the link density of the location and the functional category of the localized links. For path privacy, our mechanism samples waypoints and selects candidate paths between waypoints. DPMM provides privacy effectively with respect to link density instead of other trajectory samples in the database compared to other privacy mechanisms. Compared to the different baseline models our DP-based privacy model offers closer query responses to the raw data in terms of individual and aggregate trajectory-level statistics with an average at absolute deviation from the baseline for individual statistics on ϵ = 1.0. Beyond individual trajectory statistics, the DPMM outperforms the other benchmark DP-based mechanisms on different aggregate statistics with up to 8x improvement in utility.

Peisert, Sean [Lawrence Berkeley National Laborato↗

DOE OSTI2020

A GPU-based 2D shallow water quality model

In this paper, a 2D shallow water flow solver integrated with a water quality model is presented. The interaction between the main water quality constituents included is based on the Water Quality Analysis Simulation Program. Efficiency is achieved by computing with a combination of a Central Processing Unit (CPU) and a Graphics Processing Unit (GPU) device. This technique is intended to provide robust and accurate simulations with high computation speedups with respect to a single-core CPU in real events. The proposed numerical model is evaluated in cases that include the transport and reaction of water quality components over irregular bed topography and dry–wet fronts, verifying that the numerical solution in these situations conserves the required properties (C-property and positivity). The model can operate in any steady or unsteady form allowing an efficient assessment of the environmental impact of water flows. The field data from an unsteady river reach test case are used to show that the model is capable of predicting the measured temporal distribution of dissolved oxygen and water temperature, proving the robustness and computational efficiency of the model, even in the presence of noisy signals such as wind speed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

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

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

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Leveraging machine learning to enhance aerosol classification using Single-Particle Mass Spectrometry

Advancing automated classification of atmospheric aerosols from Single-Particle Mass Spectrometry (SPMS) data remains challenging due to overlapping ion signatures, compositional diversity, and limited labeled data. This study evaluates supervised and semi-supervised learning frameworks to enhance aerosol identification by jointly leveraging labeled and unlabeled spectra. Four models were compared: a supervised Support Vector Machine (SVM), a self-training SVM, a stacked autoencoder classifier, and a stacked autoencoder trained using a temporal-ensembling Mean Teacher approach. All models achieved high and stable accuracies (90.0 %–91.1 %), surpassing previous results on the same dataset (87 %) and matching the performance of state-of-the-art deep learning methods. Despite small global metric differences (≤ 1 %), semi-supervised variants yielded up to 5 %–10 % improvements for compositionally rare particle types – such as soot (0.77 % of spectra, F1-score: 0.93–0.97) and hazelnut pollen (0.98 % of spectra, F1-score: 0.97–1.00) – equating to roughly ∼ 187 additional correctly classified spectra. These gains are scientifically significant, as such rare particles exert disproportionate influence on radiative absorption and ice nucleation processes; their improved detection reduces modeled uncertainties in aerosol absorption optical depth and mixed-phase cloud ice nucleation rates. The models' residual misclassifications (≈ 9 %) largely arise from true spectral overlap among chemically adjacent species (e.g., Na- vs. K-feldspar, coated vs. uncoated feldspars), reflecting physical compositional continuity rather than algorithmic error. Collectively, these findings demonstrate that leveraging unlabeled data to learn robust spectral representations and refine classification enhances both fidelity and interpretability, bridging data-driven analysis with aerosol–climate process understanding.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

NREL CITIES Support (CRADA CRD-14-00558 Final Report)

The Technical University of Denmark has received a Grant from the Danish Council for Strategic Research for the project "CITIES - Centre for IT-Intelligent Energy Systems in Cities", a strategic research centre, which involves industrial partners and universities. The Alliance for Sustainable Energy, LLC will participate with DTU as an industrial partner in "CITIES" under this Cooperative Research and Development Agreement (CRADA). The Centre for IT based Intelligent Energy Systems in Cities (CITIES) Project is a Danish national research center focused on work in building short-term operational integrated energy system models that feed longer term plam1ing models, considering the spatio-temporal variations, interactions, dynamics and stochastics in the energy system, from production to consumption. CITIES will harness the extensive expertise and experience of its industrial and academic partners to conduct meaningful research with tangible outputs, including a roadmap to a fossil free future. Decision support tools will be developed to inform stakeholders of the impact of investment, control and policy measures and to identify further opportunities for energy system efficiency. Dissemination and transferring knowledge is a key value to this CRADA, and the use of results by Danish policymakers, industry and society is vital. All participants in the Centre for IT based Intelligent Energy Systems in Cities (CITIES) Project are therefore encouraged to use all means to communicate their findings to society. Wherever possible, and compatible with applicable intellectual property regulations, publications should be produced and disseminated under Open Science, Data, Source and Access principles.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Multiscale influenza forecasting

Abstract Influenza forecasting in the United States (US) is complex and challenging due to spatial and temporal variability, nested geographic scales of interest, and heterogeneous surveillance participation. Here we present Dante, a multiscale influenza forecasting model that learns rather than prescribes spatial, temporal, and surveillance data structure and generates coherent forecasts across state, regional, and national scales. We retrospectively compare Dante’s short-term and seasonal forecasts for previous flu seasons to the Dynamic Bayesian Model (DBM), a leading competitor. Dante outperformed DBM for nearly all spatial units, flu seasons, geographic scales, and forecasting targets. Dante’s sharper and more accurate forecasts also suggest greater public health utility. Dante placed 1st in the Centers for Disease Control and Prevention’s prospective 2018/19 FluSight challenge in both the national and regional competition and the state competition. The methodology underpinning Dante can be used in other seasonal disease forecasting contexts having nested geographic scales of interest.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

AttentionFire_v1.0: interpretable machine learning fire model for burned-area predictions over tropics

Abstract. African and South American (ASA) wildfires account for more than 70 % of global burned areas and have strong connection to local climate for sub-seasonal to seasonal wildfire dynamics. However, representation of the wildfire–climate relationship remains challenging due to spatiotemporally heterogenous responses of wildfires to climate variability and human influences. Here, we developed an interpretable machine learning (ML) fire model (AttentionFire_v1.0) to resolve the complex controls of climate and human activities on burned areas and to better predict burned areas over ASA regions. Our ML fire model substantially improved predictability of burned areas for both spatial and temporal dynamics compared with five commonly used machine learning models. More importantly, the model revealed strong time-lagged control from climate wetness on the burned areas. The model also predicted that, under a high-emission future climate scenario, the recently observed declines in burned area will reverse in South America in the near future due to climate changes. Our study provides a reliable and interpretable fire model and highlights the importance of lagged wildfire–climate relationships in historical and future predictions.

58 GEOSCIENCES↗

DOE OSTI2025

Long-term hydro-economic analysis tool for evaluating global groundwater cost and supply: Superwell v1.1

Abstract. Groundwater plays a key role in meeting water demands, supplying over 40 % of irrigation water globally, with this role likely to grow as water demands and surface water variability increase. A better understanding of the future role of groundwater in meeting sectoral demands requires an integrated hydro-economic evaluation of its cost and availability. Yet substantial gaps remain in our knowledge and modeling capabilities related to groundwater availability, recharge, feasible locations for extraction, extractable volumes, and associated extraction costs, which are essential for large-scale analyses of integrated human–water system scenarios, particularly at the global scale. To address these needs, we developed Superwell, a physics-based groundwater extraction and cost accounting model that operates at sub-annual temporal and at the coarsest 0.5° (≈50 km × 50 km) gridded spatial resolution with global coverage. The model produces location-specific groundwater supply–cost curves that provide the levelized cost to access different quantities of available groundwater. The inputs to Superwell include recent high-resolution hydrogeologic datasets of permeability, porosity, aquifer thickness, depth to water table, recharge, and hydrogeological complexity zones. It also accounts for well capital and maintenance costs, as well as the energy costs required to lift water to the surface. The model employs a Theis-based scheme coupled with an amortization-based cost accounting formulation to simulate groundwater extraction and quantify the cost of groundwater pumping. The result is a spatiotemporally flexible, physically realistic, economics-based model that produces groundwater supply–cost curves. We show examples of these supply–cost curves and the insights that can be derived from them across a set of scenarios designed to explore model outcomes. The supply–cost curves produced by the model show that most (90 %) nonrenewable groundwater in storage globally is extractable at costs lower than USD 0.57 m−3, while half of the volume remains extractable at under USD 0.108 m−3. The global unit cost is estimated to range from a minimum of USD 0.004 m−3 to a maximum of USD 3.971 m−3. We also demonstrate and discuss examples of how these cost curves could be used by linking Superwell's outputs with other models to explore coupled human–environmental system challenges, such as water resources planning and management, or broader analyses of multisectoral feedbacks.

Global Change Analysis Model (GCAM)↗

DOE OSTI2026

An Integrated Framework for Memory-Centric Analysis: From Trace Collection to Co-Design

The memory wall phenomenon—where advances in processor performance significantly outpace those in memory subsystems—poses a fundamental challenge for contemporary computing systems. In memory-bound applications, memory subsystem behavior dominates performance, yet existing analysis approaches present significant limitations: detailed microarchitectural simulators require days to weeks to simulate modest workloads; hardware performance counters provide only aggregate statistics that obscure temporal and spatial access patterns; and scaled simulation approaches face challenges in capturing certain behaviors that emerge at larger scales. These limitations reflect a processor-centric design philosophy increasingly misaligned with memory-bound workloads where detailed understanding of memory access patterns, cache hierarchy interactions, and contention is critical for effective optimization. This paper presents an integrated framework for memory-centric analysis that enables effective hardware-software co-design. We describe practical trace collection techniques, including hardware-assisted processor tracing with minimal overhead and portable software-based instrumentation with statistical sampling. We present multi-perspective analysis methods that examine memory behavior from temporal, sequential, spatial, and relational viewpoints, revealing distinct optimization opportunities invisible in aggregate metrics. We detail an architectural modeling framework that uses sampled traces with temporal interpolation and confidence-based filtering to evaluate cache and memory configurations. Evaluation on representative benchmarks demonstrates that this framework achieves practical accuracy (L2 cache errors of 2.64\%, confidence-filtered L3 errors of 9.92\%, bandwidth errors of 7.33\%) while providing substantial speedup (26.8×) over cycle-accurate simulation, enabling rapid design space exploration. We demonstrate how this integrated framework enables systematic identification of both hardware optimizations (memory controller tuning, bank partitioning, NUMA configuration) and software optimizations (data layout restructuring, prefetching strategies, memory-aware scheduling). Through this comprehensive treatment of the memory-centric analysis pipeline—from trace collection through architectural modeling to co-design application—we provide researchers and practitioners with practical techniques for addressing memory bottlenecks in contemporary computing systems.

Gajaria, Dhruv Mayur↗

DOE OSTI2024

Modeling phonon-mediated quasiparticle poisoning in superconducting qubit arrays

Correlated errors caused by ionizing radiation impacting superconducting qubit chips are problematic for quantum error correction. Such impacts generate quasiparticle (QP) excitations in the qubit electrodes, which temporarily reduce qubit coherence significantly. The many energetic phonons produced by a particle impact travel efficiently throughout the device substrate and generate quasiparticles with high probability, thus causing errors on a large fraction of the qubits in an array simultaneously. Here, we describe a comprehensive strategy for the numerical simulation of the phonon and quasiparticle dynamics in the aftermath of an impact. We compare the simulations with experimental measurements of phonon-mediated QP poisoning and demonstrate that our modeling captures the spatial and temporal footprint of the QP poisoning for various configurations of phonon downconversion structures. We thus present a path forward for the operation of superconducting quantum processors in the presence of ionizing radiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

TRINIDI: Time-of-Flight Resonance Imaging With Neutrons for Isotopic Density Inference

Accurate reconstruction of 2D and 3D isotope densities is a desired capability with great potential impact in applications such as evaluation and development of next-generation nuclear fuels. Neutron time-of-flight (TOF) resonance imaging offers a potential approach by exploiting the characteristic neutron absorption spectra of each isotope. However, it is a major challenge to compute quantitatively accurate images due to a variety of confounding effects such as severe Poisson noise, background scatter, beam non-uniformity, absorption non-linearity, and extended source pulse duration. We present the TRINIDI algorithm which is based on a two-step process in which we first estimate the neutron flux and background counts, and then reconstruct the areal densities of each isotope and pixel. Both components are based on the inversion of a forward model that accounts for the highly non-linear absorption, energy-dependent emission profile, and Poisson noise, while also modeling the substantial spatio-temporal variation of the background and flux. Further, to do this, we formulate the non-linear inverse problem as two optimization problems that are solved in sequence. We demonstrate on both synthetic and measured data that TRINIDI can reconstruct quantitatively accurate 2D views of isotopic areal density that can then be reconstructed into quantitatively accurate 3D volumes of isotopic volumetric density.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Joint effects of climate, tree size, and year on annual tree growth derived from tree–ring records of ten globally distributed forests

Tree rings provide an invaluable long-term record for understanding how climate and other drivers shape tree growth and forest productivity. However, conventional tree-ring analysis methods were not designed to simultaneously test effects of climate, tree size, and other drivers on individual growth. This has limited the potential to test ecologically relevant hypotheses on tree growth sensitivity to environmental drivers and their interactions with tree size. Here, we develop and apply a new method to simultaneously model nonlinear effects of primary climate drivers, reconstructed tree diameter at breast height (DBH), and calendar year in generalized least squares models that account for the temporal autocorrelation inherent to each individual tree's growth. We analyze data from 3811 trees representing 40 species at 10 globally distributed sites, showing that precipitation, temperature, DBH, and calendar year have additively, and often interactively, influenced annual growth over the past 120 years. Growth responses were predominantly positive to precipitation (usually over ≥3-month seasonal windows) and negative to temperature (usually maximum temperature, over ≤3-month seasonal windows), with concave-down responses in 63% of relationships. Climate sensitivity commonly varied with DBH (45% of cases tested), with larger trees usually more sensitive. Trends in ring width at small DBH were linked to the light environment under which trees established, but basal area or biomass increments consistently reached maxima at intermediate DBH. Accounting for climate and DBH, growth rate declined over time for 92% of species in secondary or disturbed stands, whereas growth trends were mixed in older forests. These trends were largely attributable to stand dynamics as cohorts and stands age, which remain challenging to disentangle from global change drivers. By providing a parsimonious approach for characterizing multiple interacting drivers of tree growth, our method reveals a more complete picture of the factors influencing growth than has previously been possible.

generalized least squares (GLS)↗

DOE OSTI2025

Five Years of Dissolved Oxygen, Temperature, Salinity, Depth, Weather Data from a Transitioning Wetland at Beaver Creek, Washington, USA

Groundwater dissolved oxygen (DO) variability in coastal system remains poorly understood despite its importance for biogeochemical cycling and ecosystem modeling. Here we investigate the temporal variability in groundwater DO and its hydro-climatic drivers across hourly to seasonal timescales in a transitioning wetland at Beaver Creek, Washington, USA. The site is transitioning from a freshwater forest to a brackish tidal wetland following removal of a barrier in 2014 that prevented tides from accessing the freshwater creek. By utilizing novel optical dissolved oxygen instrumentation (Opti O2, LLC) we obtained continuous, high-frequency (5-minute), in-situ measurements of DO from the flood-plain from June 26th, 2019 through September 30th, 2024. This 63 month dataset is comprised of groundwater dissolved oxygen, temperature, water level and salinity timeseries from the floodplain. This dataset also includes rainfall, air pressure, air temperature, and solar radiation data collected with a co-located Campbell ClimaVUE50 weather sensor. All data is contained within a single csv (2019-06-26 to 2024-09-30 Beaver Creek DO, saln, BGS, temp, weather.csv) that can easily be viewed either using software such as Excel or using any text editor.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Improving Short Term Predictability of Hydrologic Models with Deep Learning

Focal Area: Focal Area 2. Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI driven model/component/parameterization selection). Science Challenge: A major challenge exists in the lack of reliable predictive modeling of water-cycle extremes using macro-scale hydrologic models that are driven by atmospheric climate data. This causes a critical knowledge gap in understanding the magnitudes, probabilities, and severity of droughts, rainfall, and flooding. Improved understanding of these extreme events requires more accurate modeling at high spatial and temporal resolutions. This shortcoming is especially apparent when complex couplings between atmospheric quantities and engineered systems emerge, such as during extreme precipitation or drought events and at intersections of atmospheric-land-fluvial-ocean systems. Added complexity around representing operations of engineered infrastructure leads to a limited capability to analyze the temporal and spatial implications of compounding extreme events across inland and coastal regions. This results in profound challenges for water and power systems operators, agriculture production, and regional infrastructure planning. The science challenge can be summarized as How can we use AI/ML to improve short term predictability of extreme water-cycle events and associated risk, especially compounding events and extreme rainfall patterns that result in flooding, to inland and coastal communities under different climate scenarios?

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Modeling airborne pathogen transport and transmission risks of SARS-CoV-2

An integrated modeling approach has been developed to better understand the relative impacts of different expiratory and environmental factors on airborne pathogen transport and transmission, motivated by the recent COVID-19 pandemic. Computational fluid dynamics (CFD) modeling was used to simulate spatial-temporal aerosol concentrations and quantified risks of exposure as a function of separation distance, exposure duration, environmental conditions (e.g., airflow/ventilation), and face coverings. The CFD results were combined with infectivity models to determine probability of infection, which is a function of the spatial-temporal aerosol concentrations, viral load, infectivity rate, viral viability, lung-deposition probability, and inhalation rate. Uncertainty distributions were determined for these parameters from the literature. Probabilistic analyses were performed to determine cumulative distributions of infection probabilities and to determine the most important parameters impacting transmission. This modeling approach has relevance to both pathogen and pollutant dispersion from expelled aerosol plumes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Digital Twin Empowered PV Power Prediction

The accurate prediction of photovoltaic (PV) power generation is significant to ensure the economic and safe operation of power systems. To this end, the paper proposes a new digital twin (DT) empowered PV power prediction framework that is capable of ensuring reliable data transmission and employing the DT to achieve high accuracy of power prediction. With this framework, considering potential data contamination in the collected PV data, a generative adversarial network is employed to restore the historical data set, which offers a prerequisite to ensure accurate mapping from the physical space to the digital space. Further, a new DT empowered PV power prediction method is proposed. Therein, we model a DT that encompasses a digital physical model for reflecting the physical operation mechanism and a neural network model (i.e., a parallel network of convolution and bidirectional long-short-term memory model) for capturing the hidden spatial-temporal features. The proposed method enables the use of the DT to take advantages of the digital physical model and the neural network model, resulting in enhanced prediction accuracy. Finally, a real data set is conducted to access the effectiveness of the proposed method.

14 SOLAR ENERGY↗

DOE OSTI2023

Highly Resolved Projections of Passenger Electric Vehicle Charging Loads for the Contiguous United States: Results From and Methods Behind Bottom-Up Simulations of County-Specific Household Electric Vehicle Charging Load (Hourly 8760) Profiles Projected Through 2050 for Differentiated Household and Vehicle Types

This report documents enhancements made to the TEMPO (Transportation Energy & Mobility Pathway Options TM ) model to project spatially, demographically, and temporally resolved national-scale EV charging load profiles and describes three scenarios and corresponding datasets created for the NREL demand-side grid (dsgrid) project in support of bulk power systems modeling. In brief, TEMPO was enhanced to disaggregate national and annual energy demand projections into household and county-level projections of passenger electric vehicle (EV) hourly charging load profiles (8760 profiles), accounting for consumer, travel, and temperature variations that impact EV energy demand. In alignment with NREL's forward-looking grid modeling, three scenarios for EV adoption covering 2020-2050 were created-- Annual Energy Outlook (AEO) Reference Case, Electrification Futures Study (EFS) High Electrification, and All EV Sales by 2035 --and associated datasets have been included in the dsgrid platform for public use.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗