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DOE OSTI2021

Global transpiration data from sap flow measurements: the SAPFLUXNET database

Plant transpiration links physiological responses of vegetation to water supply and demand with hydrological, energy, and carbon budgets at the land–atmosphere interface. However, despite being the main land evaporative flux at the global scale, transpiration and its response to environmental drivers are currently not well constrained by observations. Here we introduce the first global compilation of whole-plant transpiration data from sap flow measurements (SAPFLUXNET, https://sapfluxnet.creaf.cat/, last access: 8 June 2021). We harmonized and quality-controlled individual datasets supplied by contributors worldwide in a semi-automatic data workflow implemented in the R programming language. Datasets include sub-daily time series of sap flow and hydrometeorological drivers for one or more growing seasons, as well as metadata on the stand characteristics, plant attributes, and technical details of the measurements. SAPFLUXNET contains 202 globally distributed datasets with sap flow time series for 2714 plants, mostly trees, of 174 species. SAPFLUXNET has a broad bioclimatic coverage, with woodland/shrubland and temperate forest biomes especially well represented (80 % of the datasets). The measurements cover a wide variety of stand structural characteristics and plant sizes. The datasets encompass the period between 1995 and 2018, with 50 % of the datasets being at least 3 years long. Accompanying radiation and vapour pressure deficit data are available for most of the datasets, while on-site soil water content is available for 56 % of the datasets. Many datasets contain data for species that make up 90 % or more of the total stand basal area, allowing the estimation of stand transpiration in diverse ecological settings. SAPFLUXNET adds to existing plant trait datasets, ecosystem flux networks, and remote sensing products to help increase our understanding of plant water use, plant responses to drought, and ecohydrological processes. SAPFLUXNET version 0.1.5 is freely available from the Zenodo repository (https://doi.org/10.5281/zenodo.3971689; Poyatos et al., 2020a). The “sapfluxnetr” R package – designed to access, visualize, and process SAPFLUXNET data – is available from CRAN.

58 GEOSCIENCES↗

DOE OSTI2026

scPlantAnnotate: an accurate and robust transformer-based model for plant cell type annotation

Accurate cell type annotation remains a major bottleneck in plant single-cell RNA sequencing (scRNA-seq), where existing tools are often adapted from animal studies and perform sub-optimally on plant data. The lack of plant-specific computational frameworks limits the construction of plant cell atlases and downstream biological discovery. We develop and evaluate scPlantAnnotate, a Transformer-based reference annotation framework tailored for plant scRNA-seq data, and benchmark it against state-of-the-art deep learning and conventional methods across multiple plant species. Species-specific scPlantAnnotate models were trained using curated datasets from Arabidopsis thaliana, Zea mays, Oryza sativa, and Glycine max. We compared scPlantAnnotate with leading baselines under both standard random-split evaluation and a more stringent leave-one-dataset-out setting, which tests robustness to completely unseen datasets and tissue types. scPlantAnnotate consistently outperforms existing approaches across all four species under random-split evaluation. In the leave-one-dataset-out setting for A. thaliana, where performance drops markedly for all methods due to strong batch effects and dataset heterogeneity, scPlantAnnotate nonetheless achieves the highest Accuracy, Macro-F1, Balanced Accuracy, and Macro-AUROC on average and ranks first on most held-out datasets. These results demonstrate improved robustness to dataset shifts, a critical yet underexplored challenge in plant scRNA-seq analysis. A freely accessible web server enables users to annotate their own datasets using pretrained models. scPlantAnnotate provides a plant-specific, Transformer-based framework for single-cell annotation that delivers state-of-the-art performance and enhanced robustness to unseen datasets. By addressing limitations of existing tools and enabling scalable reference-based annotation, scPlantAnnotate supports the development of comprehensive plant cell atlases and facilitates broader use of single-cell genomics in plant biology.

Bioinformatics↗

DOE OSTI2023

DeepAstroUDA: semi-supervised universal domain adaptation for cross-survey galaxy morphology classification and anomaly detection

Abstract Artificial intelligence methods show great promise in increasing the quality and speed of work with large astronomical datasets, but the high complexity of these methods leads to the extraction of dataset-specific, non-robust features. Therefore, such methods do not generalize well across multiple datasets. We present a universal domain adaptation method, DeepAstroUDA , as an approach to overcome this challenge. This algorithm performs semi-supervised domain adaptation (DA) and can be applied to datasets with different data distributions and class overlaps. Non-overlapping classes can be present in any of the two datasets (the labeled source domain, or the unlabeled target domain), and the method can even be used in the presence of unknown classes. We apply our method to three examples of galaxy morphology classification tasks of different complexities (three-class and ten-class problems), with anomaly detection: (1) datasets created after different numbers of observing years from a single survey (Legacy Survey of Space and Time mock data of one and ten years of observations); (2) data from different surveys (Sloan Digital Sky Survey (SDSS) and DECaLS); and (3) data from observing fields with different depths within one survey (wide field and Stripe 82 deep field of SDSS). For the first time, we demonstrate the successful use of DA between very discrepant observational datasets. DeepAstroUDA is capable of bridging the gap between two astronomical surveys, increasing classification accuracy in both domains (up to 40 % on the unlabeled data), and making model performance consistent across datasets. Furthermore, our method also performs well as an anomaly detection algorithm and successfully clusters unknown class samples even in the unlabeled target dataset.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Unpaired image translation to mitigate domain shift in liquid argon time projection chamber detector responses

Deep learning algorithms often are developed and trained on a training dataset and deployed on test datasets. Any systematic difference between the training and a test dataset may severely degrade the final algorithm performance on the test dataset—what is known as the domain shift problem . This issue is prevalent in many scientific domains where algorithms are trained on simulated data but applied to real-world datasets. Typically, the domain shift problem is solved through various domain adaptation (DA) methods. However, these methods are often tailored for a specific downstream task, such as classification or semantic segmentation, and may not easily generalize to different tasks. This work explores the feasibility of using an alternative way to solve the domain shift problem that is not specific to any downstream algorithm. The proposed approach relies on modern Unpaired Image-to-Image (UI2I) translation techniques, designed to find translations between different image domains in a fully unsupervised fashion. In this study, the approach is applied to a domain shift problem commonly encountered in Liquid Argon Time Projection Chamber (LArTPC) detector research when seeking a way to translate samples between two differently distributed LArTPC detector datasets deterministically. This translation allows for mapping real-world data into the simulated data domain where the downstream algorithms can be run with much less domain-shift-related performance degradation. Conversely, using the translation from the simulated data to a real-world domain can increase the realism of the simulated dataset and reduce the magnitude of any systematic uncertainties. To evaluate the quality of the translations, we use both pixel-wise metrics and a downstream task to measure the effectiveness of UI2I methods for mitigating the domain shift problem. We adapted several popular UI2I translation algorithms to work on scientific data and demonstrated the viability of these techniques for solving the domain shift problem with LArTPC detector data. To facilitate further development of DA techniques for scientific datasets, the ‘Simple Liquid-Argon Track Samples’ dataset used in this study is also published.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Training a Quantum Annealing Based Restricted Boltzmann Machine on Cybersecurity Data

A restricted Boltzmann machine (RBM) is a generative model that could be used in effectively balancing a cybersecurity dataset because the synthetic data a RBM generates follows the probability distribution of the training data. RBM training can be performed using contrastive divergence (CD) and quantum annealing (QA). QA-based RBM training is fundamentally different from CD and requires samples from a quantum computer. We present a real-world application that uses a quantum computer. Specifically, we train a RBM using QA for cybersecurity applications. The D-Wave 2000Q has been used to implement QA. RBMs are trained on the ISCX data, which is a benchmark dataset for cybersecurity. For comparison, RBMs are also trained using CD. CD is a commonly used method for RBM training. Our analysis of the ISCX data shows that the dataset is imbalanced. We present two different schemes to balance the training dataset before feeding it to a classifier. The first scheme is based on the undersampling of benign instances. The imbalanced training dataset is divided into five sub-datasets that are trained separately. A majority voting is then performed to get the result. Our results show the majority vote increases the classification accuracy up from 90.24% to 95.68%, in the case of CD. For the case of QA, the classification accuracy increases from 74.14% to 80.04%. In the second scheme, a RBM is used to generate synthetic data to balance the training dataset. We show that both QA and CD-trained RBM can be used to generate useful synthetic data. Balanced training data is used to evaluate several classifiers. Among the classifiers investigated, K-Nearest Neighbor (KNN) and Neural Network (NN) perform better than other classifiers. They both show an accuracy of 93%. Our results show a proof-of-concept that a QA-based RBM can be trained on a 64-bit binary dataset. The illustrative example suggests the possibility to migrate many practical classification problems to QA-based techniques. Further, we show that synthetic data generated from a RBM can be used to balance the original dataset.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Overview and How-to Tutorial Videos for Using NEWTS Data

Overview and How-to Tutorial Videos for Using NEWTS Data Video 1: Overview of NEWTS Database Video 2: How-to tutorial for EPA Flue Gas Desulfurization (FGD) Effluent NEWTS dataset Video 3: How-to tutorial for USGS Produced Waters NEWTS dataset Video 4: How-to tutorial for EPA Ash NEWTS dataset Video 5: How-to tutorial for Quillinan, et al 2018 DOE Geothermal Technology Office REE dataset Video 6: Tutorial video on navigating the NEWTS Dashboard, with an overview of NEWTS and navigating between the NEWTS Dashboard and Datasets (https://netl-doe.maps.arcgis.com/apps/dashboards/a5fa4192f7c6478dab3d6180d9c30b84) Video 7: Additional tutorial video on navigating the NEWTS Dashboard and investigating specific data points in the Dashboard and Datasets Video 8: Re-record of recent webinar giving an overview of the NEWTS Database and Dashboard, including interacting with the NEWTS Dashboard, locating specific data points, and finding the relevant streams in the NEWTS Database and datasets on EDX. Includes overview of the datasets, case studies, and steps for taking stream data from the database and modeling stream data in OLI Studio and Geochemist's Workbench. Note: Video 3 tutorial is also applicable to the USGS Brackish Water NEWTS dataset.

Aqueous Chemistry↗

DOE OSTI2024

Deep learning with mixup augmentation for improved pore detection during additive manufacturing

In additive manufacturing (AM), process defects such as keyhole pores are difficult to anticipate, affecting the quality and integrity of the AM-produced materials. Hence, considerable efforts have aimed to predict these process defects by training machine learning (ML) models using passive measurements such as acoustic emissions. This work considered a dataset in which keyhole pores of a laser powder bed fusion (LPBF) experiment were identified using X-ray radiography and then registered both in space and time to acoustic measurements recorded during the LPBF experiment. Due to AM’s intrinsic process controls, where a pore-forming event is relatively rare, the acoustic datasets collected during monitoring include more non-pores than pores. In other words, the dataset for ML model development is imbalanced. Moreover, this imbalanced and sparse data phenomenon remains ubiquitous across many AM monitoring schemes since training data is nontrivial to collect. Hence, we propose a machine learning approach to improve this dataset imbalance and enhance the prediction accuracy of pore-labeled data. Specifically, we investigate how data augmentation helps predict pores and non-pores better. This imbalance is improved using recent advances in data augmentation called Mixup, a weak-supervised learning method. Convolutional neural networks (CNNs) are trained on original and augmented datasets, and an appreciable increase in performance is reported when testing on five different experimental trials. When ML models are trained on original and augmented datasets, they achieve an accuracy of 95% and 99% on test datasets, respectively. We also provide information on how dataset size affects model performance. Lastly, we investigate the optimal Mixup parameters for augmentation in the context of CNN performance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Multi-fidelity learning for interatomic potentials: low-level forces and high-level energies are all you need

The promise of machine learning interatomic potentials (MLIPs) has led to an abundance of public quantum mechanical (QM) training datasets. The quality of an MLIP is directly limited by the accuracy of the energies and atomic forces in the training dataset. Unfortunately, most of these datasets are computed with relatively low-accuracy QM methods, e.g. density functional theory with a moderate basis set. Due to the increased computational cost of more accurate QM methods, e.g. coupled-cluster theory with a complete basis set (CBS) extrapolation, most high-accuracy datasets are much smaller and often do not contain atomic forces. The lack of high-accuracy atomic forces is quite troubling, as training with force data greatly improves the stability and quality of the MLIP compared to training to energy alone. Because most datasets are computed with a unique level of theory, traditional single-fidelity (SF) learning is not capable of leveraging the vast amounts of published QM data. In this study, we apply multi-fidelity learning (MFL) to train an MLIP to multiple QM datasets of different levels of accuracy, i.e. levels of fidelity. Specifically, we perform three test cases to demonstrate that MFL with both low-level forces and high-level energies yields an extremely accurate MLIP—far more accurate than a SF MLIP trained solely to high-level energies and almost as accurate as a SF MLIP trained directly to high-level energies and forces. Therefore, MFL greatly alleviates the need for generating large and expensive datasets containing high-accuracy atomic forces and allows for more effective training to existing high-accuracy energy-only datasets. Indeed, low-accuracy atomic forces and high-accuracy energies are all that are needed to achieve a high-accuracy MLIP with MFL.

36 MATERIALS SCIENCE↗

DOE OSTI2025

HPC Campaign Management: Remote data access with user-defined error bound using ADIOS and ZFP

Remote access to large-scale scientific datasets, like those generated by combustion simulations or other high-performance computing (HPC) applications, presents a significant challenge. Downloading entire datasets is often impractical due to their size and the bandwidth limitations of typical networks. To address this challenge, we propose a novel approach that enables efficient remote access to large datasets distributed across multiple facilities. Our method enables technologies to download only the data values of a select variable, in a select region of interest, to a user-defined accuracy. For this purpose, we extended the ADIOS IO library to provide read functions with user-defined accuracy, a remote data server that understands multidimensional selections of specific variables, steps and accuracy from an ADIOS dataset, and which uses lossy compression on the remote site to reduce the data to be transferred back to the client. In addition, our extension of the ADIOS library collects metadata from multiple datasets in small files called Campaign Archives, which can be shared among project participants on any HPC, cloud or laptop, and which can easily facilitate the discovery of content and pointers to the data location as well as remote access to the data by local tools as if data was local. This feature called Campaign Management, enables a group of scientists to manage related datasets stored in multiple files, across multiple facilities as if it was in a single file/database. We demonstrate the effectiveness of our approach using a 1.5 TB dataset from the S3D combustion simulation on Frontier at the Oak Ridge Leadership Facility. Even a single variable from this dataset, at 64 GB, is too large to be processed on a standard laptop. We show two different reading patterns for 2D plots and 3D visualization, with careful settings that a scientist studying combustion data would do and show that running the same Python scripts on Frontier directly takes comparable time than running them on the local laptop with remote access to the data on Frontier.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗

DOE OSTI2021

OPFLearn.jl [SWR-21-109]

OPFLearn.jl is a Julia package for creating datasets for machine learning approaches to solving AC optimal power flow (AC OPF). It was developed to provide researchers with a standardized way to efficiently create AC OPF datasets that are representative of more of the AC OPF feasible load space compared to typical dataset creation methods. The OPFLearn dataset creation method uses a relaxed AC OPF formulation to reduce the volume of the unclassified input space throughout the dataset creation process. Over time this input space tightens around the relaxed AC OPF feasible region to increase the percentage of feasible load profiles found while uniformly sampling the input space. Load samples are processed using AC OPF formulations from PowerModels.jl. More information on the dataset creation method can be found in our publication, "OPF-Learn: An Open-Source Framework for Creating Representative AC Optimal Power Flow Datasets". To use OPFLearn.jl a PowerModels network data dictionary is required (can be loaded from Matpower ".m" files) to define the network the dataset is being created for.

Joswig-Jones, Trager↗

DOE OSTI2026

HydraGNN_OPF_GFM_2026 - Ensemble of predictive graph foundation models for power grid applications

This dataset supports research on graph foundation models for optimal power flow (OPF) on electric grids using HydraGNN. It contains heterogeneous graph representations of PGLib-OPF cases spanning systems from 14 to 13,659 buses, together with packed HDF5 datasets for pretraining, feasibility classification, and N-1 contingency analysis. The release includes OPF solution data, downstream fine-tuning datasets, pretrained HeteroSAGE and HeteroHEAT model checkpoints, hyperparameter-optimization summaries across multiple heterogeneous GNN architectures, and aggregated fine-tuning results for sample-efficiency studies. The dataset is designed to enable scalable training, evaluation, and transfer-learning studies for OPF surrogate modeling, including node-level AC-OPF solution prediction, graph-level prediction, feasibility classification, operating-condition generalization, and contingency-response tasks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Tracking cropland transitions: A comparative analysis of U.S. land cover change data

There are a growing number of land cover data available for the conterminous United States, supporting various applications ranging from biofuel regulatory decisions to habitat conservation assessments. These datasets vary in their source information, frequency of data collection and reporting, land class definitions, categorical detail, and spatial scale and time intervals of representation. These differences limit direct comparison, contribute to disagreements among studies, confuse stakeholders, and hamper our ability to confidently report key land cover trends in the U.S. Here we assess changes in cropland derived from the Land Change Monitoring, Assessment, and Projection (LCMAP) dataset from the U.S. Geological Survey and compare them with analyses of three established land cover datasets across the coterminous U.S. from 2008-2017: (1) the National Resources Inventory (NRI), (2) a dataset Lark et al. 2020 derived from the Cropland Data Layer (CDL), and (3) a dataset from Potapov et al. 2022. LCMAP reports more stable cropland and less stable noncropland in all comparisons, likely due to its more expansive definition of cropland which includes managed grasslands (pasture and hay). Despite these differences, net cropland expansion from all four datasets was comparable (5.18-6.33 million acres), although the geographic extent and type of conversion differed. LCMAP projected the largest cropland expansion in the southern Great Plains, whereas other datasets projected the largest expansion in the northwestern and central Midwest. Most of the pixel-level disagreements (86%) between LCMAP and Lark et al. 2020 were due to definitional differences among datasets, whereas the remainder (14%) were from a variety of causes. Cropland expansion in the LCMAP likely reflects conversions of more natural areas, whereas cropland expansion in other data sources also captures conversion of managed pasture to cropland. The particular research question considered (e.g., habitat versus soil carbon) should influence which data source is more appropriate.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

QA/QC-ed Groundwater Level Time Series in PLM-1 and PLM-6 Monitoring Wells, East River, Colorado (2016-2022)

This data set contains QA/QC-ed (Quality Assurance and Quality Control) water level data for the PLM1 and PLM6 wells. PLM1 and PLM6 are location identifiers used by the Watershed Function SFA project for two groundwater monitoring wells along an elevation gradient located along the lower montane life zone of a hillslope near the Pumphouse location at the East River Watershed, Colorado, USA. These wells are used to monitor subsurface water and carbon inventories and fluxes, and to determine the seasonally dependent flow of groundwater under the PLM hillslope. The downslope flow of groundwater in combination with data on groundwater chemistry (see related references) can be used to estimate rates of solute export from the hillslope to the floodplain and river. QA/QC analysis of measured groundwater levels in monitoring wells PLM-1 and PLM-6 included identification and flagging of duplicated values of timestamps, gap filling of missing timestamps and water levels, removal of abnormal/bad and outliers of measured water levels. The QA/QC analysis also tested the application of different QA/QC methods and the development of regular (5-minute, 1-hour, and 1-day) time series datasets, which can serve as a benchmark for testing other QA/QC techniques, and will be applicable for ecohydrological modeling. The package includes a Readme file, one R code file used to perform QA/QC, a series of 8 data csv files (six QA/QC-ed regular time series datasets of varying intervals (5-min, 1-hr, 1-day) and two files with QA/QC flagging of original data), and three files for the reporting format adoption of this dataset (InstallationMethods, file level metadata (flmd), and data dictionary (dd) files).QA/QC-ed data herein were derived from the original/raw data publication available at Williams et al., 2020 (DOI: 10.15485/1818367). For more information about running R code file (10.15485_1866836_QAQC_PLM1_PLM6.R) to reproduce QA/QC output files, see README (QAQC_PLM_readme.docx). This dataset replaces the previously published raw data time series, and is the final groundwater data product for the PLM wells in the East River. Complete metadata information on the PLM1 and PLM6 wells are available in a related dataset on ESS-DIVE: Varadharajan C, et al (2022). https://doi.org/10.15485/1660962. These data products are part of the Watershed Function Scientific Focus Area collection effort to further scientific understanding of biogeochemical dynamics from genome to watershed scales. 2022/09/09 Update: Converted data files using ESS-DIVE’s Hydrological Monitoring Reporting Format. With the adoption of this reporting format, the addition of three new files (v1_20220909_flmd.csv, V1_20220909_dd.csv, and InstallationMethods.csv) were added. The file-level metadata file (v1_20220909_flmd.csv) contains information specific to the files contained within the dataset. The data dictionary file (v1_20220909_dd.csv) contains definitions of column headers and other terms across the dataset. The installation methods file (InstallationMethods.csv) contains a description of methods associated with installation and deployment at PLM1 and PLM6 wells. Additionally, eight data files were re-formatted to follow the reporting format guidance (er_plm1_waterlevel_2016-2020.csv, er_plm1_waterlevel_1-hour_2016-2020.csv, er_plm1_waterlevel_daily_2016-2020.csv, QA_PLM1_Flagging.csv, er_plm6_waterlevel_2016-2020.csv, er_plm6_waterlevel_1-hour_2016-2020.csv, er_plm6_waterlevel_daily_2016-2020.csv, QA_PLM6_Flagging.csv). The major changes to the data files include the addition of header_rows above the data containing metadata about the particular well, units, and sensor description. 2023/01/18 Update: Dataset updated to include additional QA/QC-ed water level data up until 2022-10-12 for ER-PLM1 and 2022-10-13 for ER-PLM6. Reporting format specific files (v2_20230118_flmd.csv, v2_20230118_dd.csv, v2_20230118_InstallationMethods.csv) were updated to reflect the additional data. R code file (QAQC_PLM1_PLM6.R) was added to replace the previously uploaded HTML files to enable execution of the associated code. R code file (QAQC_PLM1_PLM6.R) and ReadMe file (QAQC_PLM_readme.docx) were revised to clarify where original data was retrieved from and to remove local file paths.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Validation of RELAP-7 for Forced Convective and Natural Circulation Reactor Flows

New reactor designs such as small modular reactors and newly proposed passive safety systems rely on natural circulation two-phase flow cooling of the reactor core under accident conditions. Without a pump to drive the flow, the circulation rate is a strong function of void fraction. Under these conditions where the flow rate, pressure drop, and heat transfer are all closely coupled through the mixture density, the accurate prediction of void fraction is pivotal. Furthermore, while these passive systems boast a more reliable cooling option, the sensitivity of the system to two-phase flow instabilities is more likely than in forced convective cooling and can result in dangerous density wave or flow excursion conditions. Improvement of one-dimensional system codes and further development of three-dimensional code capability are all important efforts in addressing these issues. The proposed work is a critical step towards providing confidence through validation of the capability of thermal-hydraulic tools to meet the emerging challenges in reactor simulation. Historically, system analysis codes develop a stiffness over time due to fine-tuning of adjustable code parameters that result in a reluctance or inability to adopt improved models. Therefore, a rigorous effort should be invested in preparation for RELAP-7 to identify required modeling improvements of constitutive relations and validation of the code applicability to the wide range of possible reactor flow conditions. Part of this validation involves the uncertainty quantification which is a critical step in the Code Scaling, Applicability, and Uncertainty (CSAU) methodology and Best-Estimate Plus Uncertainty (BEPU) licensing method. BEPU allows recovery of safety margins and potentially optimizing plant performance, resulting in economic benefit for the reactor operators. Beginning with the collection of past experimental data covering prototypic LWR conditions, this document reviews three critical datasets available for the validation of system codes. The experimental methods, procedures, facilities, instrumentation, and supplementary information are consolidated to aid the validation efforts of this work and future projects. These three datasets (824 conditions) are chosen due to their wide acceptance and demonstrated application for code validation. Two experimental datasets from the Nuclear Power Engineering Corporation (NUPEC) span prototypic conditions of Boiling Water Reactors (BWR) and Pressurized Water Reactors (PWR). These datasets are labeled as the BFBT (BWR Full-size Fine-mesh Bundle Test) and the PSBT (PWR Subchannel and Bundle Test) datasets respectively. The third dataset is taken in an internally heated annulus that is scaled based on a BWR subassembly and includes two-phase flows important to post-blowdown analysis. Together, the datasets consider the full range of pressure and mass flux expected in LWR forced convective flows from steady-state to long term cooling conditions. Recognizing the deficiency of available data under low-pressure, low-flow, a new natural circulation dataset consisting of 107 conditions is obtained. With system pressures ranging between 145 and 950 kPa, natural circulation is driven by a heat flux up to 275 kW/m2 in a 3 m long heated region of the annulus test section which is followed by a 2 m long unheated region before entering a condenser. Stable natural circulation flow rates in this facility were measured to be between 182 and 590 kg/m2-s. Pressure and temperature are measured at ten locations in the facility. In addition, measurements of void fraction, interfacial area concentration, and gas velocity are obtained at five axial locations in the annulus test section. The RELAP5-3D code demonstrates good accuracy for void fraction predictions in BFBT and PSBT benchmarks, but shows relatively large discrepancy in the annulus experiments at lower pressures. In two-phase natural circulation, large oscillations are observed in many system parameters during the simulation of 19 experiment cases which were conducted at low pressures, and the model shows good predictive performance with the remaining 88 experiment cases. However, some discrepancies in void fraction and temperature predictions are found which may require improved constitutive modeling under these low-pressure, low-flow condition. The quantified uncertainty in void fraction predictions in three forced convection benchmarks due to uncertainties in boundary conditions and geometries are relatively small, except for a few cases in the annulus experiment. The output uncertainty of the natural circulation model is quantified by considering the measurement error in boundary conditions, and it is shown that the output uncertainty ranges are relatively small for the range of conditions considered. Through this work, a clear pathway is provided for validation of RELAP7 once the code is available.

42 ENGINEERING↗

DOE OSTI2020

Validation of SAS4A/SASSYS-1 for Steady-State Single-Phase Natural Circulation

The development of numerical software for engineering applications requires the validation of the code against experimental benchmark datasets. To support the validation of SAS4A/SASSYS-1 in simulating the single-phase natural circulation within nuclear reactor systems, high-precision steady-state experiments are performed to capture single-phase natural circulation phenomena on an existing scaled facility with comprehensive instrumentation. Forced convection tests are designed precisely capturing the facility’s critical thermal-hydraulic parameters required for one-dimensional modeling, and a comprehensive single-phase natural circulation dataset is obtained with well-documented experimental uncertainty and facility description. Analysis and discussion based on the finalized dataset confirm the dataset’s ability in capturing dominant phenomena and address important physical interpretation of parameters. The dataset reported in this project provides a valuable benchmark resource for the validation of system analysis codes under single-phase natural circulation inside nuclear reactors. Validation of SAS4A/SASSYS-1 is then performed against the obtained benchmark dataset to confirm the capability of its physics model in simulating the steady-state single-phase natural circulation. The experimental facility is modeled in the candidate code. Solution verification is performed using Richardson-extrapolation-based estimators to quantify and restrict numerical errors from discretization. Numerical uncertainty originating from finite maximum pseudo-transient time is also quantified and restricted. Input uncertainty provided by the benchmark dataset is forward propagated through the candidate code, directly quantifying the simulation output in a Monte Carlo approach. The composition of the output uncertainty is further determined by the estimators of Sobol’ indices through a variance-based sensitivity analysis. With uncertainty quantified for each individual condition, detailed comparison between the simulation results and experimental data is performed covering the whole dataset, which shows consistent agreement for all important quantities. The validation activity reported in this project demonstrates that SAS4A/SASSYS-1 can predict the primary parameters with satisfactorily accuracy under steady-state single-phase natural circulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Deep learning with mixup augmentation for improved pore detection during additive manufacturing

42 ENGINEERING↗

DOE OSTI2024

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are exploring hidden geothermal resources in the U.S.A. and designing profitable enhanced geothermal systems (EGS). Many processes and parameters control geothermal exploration and energy production from geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize subsurface geothermal conditions. Sparse and multi-scale characteristics of these datasets prohibit properly leveraging these datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) promise to resolve these issues. The tremendous challenges and risks of geothermal exploration and production bring the demand for novel ML methods and tools that can (1) analyze large field datasets, (2) assimilate model simulations (large inputs and outputs), (3) process sparse datasets, (4) perform transfer learning (between sites with different exploratory levels), (5) extract hidden geothermal signatures in the field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. To address these necessities, ML-based geothermal resources exploration and enhanced geothermal systems (EGS) design tools have been developed. The exploration tool is called GeoThermalCloud and EGS design tool is called GeoDT-ML. GeoThermalCloud (https://github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. Also, it enables the identification of critical measurements needed to identify geothermal resource signatures. Alternatively, GeoDT-ML (https://github.com/SmartTensors/GeoThermalCloud.jl/tree/master/EGS) is an ML-based alternative to GeoDT (https://github.com/GeoDesignTool/GeoDT.git), a fast, simplified multi-physics solver to evaluate EGS project designs in uncertain geologic systems. GeoDT-ML leverages recent advances in deep learning and high-performance computing. It is a faster and simpler version of GeoDT. To make this project a success, we used capabilities of LANL, PNNL, Google, Stanford, and Julia Computing. We analyzed eight datasets of the U.S.A. using GeothermalCloud and demonstrated potential highly prospective geothermal resources and identified key factors defining highly prospective sites. The first data set includes 44 locations in southwest New Mexico and 18 geological, hydrogeological, geophysical, geothermal, geochemical attributes. We defined low- and medium-temperature hydrothermal systems and discovered a new highly prospective site. The second data set analyzed 18 shallow water chemistry attributes at 14,342 locations in the Great Basin. It demarcated modestly, moderately, and highly prospective sites including key attributes for each type of prospectivity. The third data set analyzed Utah FORGE data including satellite (InSAR), geophysical (gravity, seismic), geochemical, and geothermal attributes. Here, we performed prospectivity analysis to identify future drilling locations using geological, geochemical, and geophysical attributes. Maps of temperature at depth and heat flow are constructed based on the available data. Prospectivity maps were generated, and drilling locations were proposed for future geothermal field exploration. The fourth data set analyzed 21 attributes at 120 locations in Tularosa Basin, New Mexico; data comes from past play fairway analyses in this region. ML analyses identified geothermal signatures associated with modestly, moderately, and highly hydrothermal systems. We also defined dominant attributes and spatial distribution of the geothermal signatures. The fifth, sixth, seventh, and eighth datasets include Tohatchi Springs, New Mexico, Hawaii, Brady site, Nevada, and EGS Collab, respectively. Moreover, we coupled GeothermalCloud and magnetotellurics data to pinpoint drilling locations for developing geothermal projects in the Tularosa Basin, New Mexico. GeothermalCloud found potential prospective locations for geothermal resources near White Sands Missile Range and McGregor Range at Fort Bliss. Magnetotellurics data determined the potential depth (~1800m) of geothermal prospects at McGregor Range based on apparent resistivity structures/layers in the subsurface. The McGregor Range consists of three resistivity layers and two resistivity structures. Magnetotellurics data also helps identify that the western portion of the McGregor Range has thick and low-resistivity earth materials. The low resistivity to the west is most likely for a fault system. Assuming temperature is consistent with a geothermal reservoir, the west-central part of the McGregor Range has the highest geothermal potential because of the increase in porosity and associated permeability attributed to the interpreted fault system. Also, we devised a coupling strategy between a process model and GeothermalCloud to characterize hydrogeological conditions and geothermal conditions, respectively. The process model characterizes hydrogeological and geothermal conditions on highly prospective geothermal sites provided by GeothermalCloud. We developed a physics-informed neural network (PINN) version of the Burns equation that can be easily coupled with GeothermalCloud. Furthermore, we performed an optimal design decision maximizing the economic value of an EGS power plant. This study optimized the range of well spacing between injection and production wells maximizing net present value in dollars (NPV). For this task, we used the GeoDT to simulate the Utah FORGE EGS development cycle from the initial well design to the end of production. Next, we accomplished another crucial task, which is predicting permeability of geothermal reservoirs. Predicting permeability of geothermal reservoirs is a non-trivial task because of huge computational runtime of simulation and lack of measurements. To avoid these limitations, we used easy-to-measure chemical concentrations in the subsurface as measurement data and convolutional neural network based ML model of a high-fidelity model. Next, we predicted permeability using Markov chain Monte Carlo simulation. We found that Markov chain Monte Carlo simulation predicts permeability with a high certainty if the prediction zone in the simulation area has chemical concentration data. Finally, we analyzed the DOE funded INGENIOUS and GeoDAWN projects data. For discovering hidden geothermal systems in the Great Basin, the INGENIOUS project accumulated old data, collected new data, and released them in 2022. The dataset includes a total of 24 geological, geophysical, and geochemical attributes. Data resolution and scale significantly vary prohibiting an appropriate usage. To avoid such limitations, we brought all data in the same resolution and scale by applying the inverse distance weighting interpolation technique for predicting data in unsampled locations. Subsequently, we analyzed LiDAR data of the GeoDAWN project. We received data in tiles format. The DOE’s overarching goal is to use ML on LiDAR data for finding favorable geological structures (e.g., step up faults in Brady, Nevada). To serve the purpose, we need to label favorable geologic structures that correspond to LiDAR data. We wrote an algorithm to label the LiDAR data with the favorable geologic structures.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

HydroBio: Hydropower Capacity and Freshwater Biodiversity in Conterminous United States Sub-basins

This dataset summarizes existing and potential hydropower capacity and freshwater biodiversity at the sub-basin level throughout the conterminous United States (CONUS). It contains descriptive information regarding each sub-basin (e.g., 8-digit hydrologic unit code identifier, name, states, and size) along with sub-basin-level summaries of: 1) existing hydropower capacity (MW), 2) potential nominal non-powered dam (NPD) capacity (MW), 3) potential capacity of new stream reach development (NSD) (MW), and 4) freshwater biodiversity, including the total richness of fish, crayfish, and mussels and metrics that account for how rare and threatened those species tend to be. Hydropower data were obtained from Oak Ridge National Laboratory data resources (Existing Hydropower Assets, Non-Powered Dam Technical Potential, and New Stream Reach Development). Freshwater biodiversity data were obtained from NatureServe. Sub-basin characteristic information was obtained from the United States Geological Survey. Additionally, long data that provide lists of unique elements within each sub-basin for each constituent data resource (e.g., NatureServe, Existing Hydropower Assets) are provided to enhance dataset utility for users. The dataset provides, for the first time, a national-level assessment of existing and potential hydropower capacity in the context of freshwater biodiversity and is a valuable resource for stakeholders tasked with providing affordable, reliable energy to the American public while maintaining or enhancing invaluable freshwater resources. The dataset contains six data files in comma separated (*.csv) format that are within a zipped file.

Bozeman, Bryan [Oak Ridge National Laboratory (ORN↗