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Laboratory time series moisture manipulative experiment from sediment across the contiguous US: time series aerobic respiration and geochemistry (v2)

This dataset supports a broader study examining the effects of wetting and drying on hyporheic zone respiration across the contiguous United States (CONUS). The dataset provides data generated from a laboratory moisture manipulation experiment. The contents include time series aerobic respiration and moisture; dissolved oxygen; sediment geochemistry data; and field metadata (including qualitative information on instream and river corridor characteristics). Samples were collected as part of the WHONDRS CONUS-Scale Model-Sample Study (CM). This study was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the CONUS. The data package associated with the CM study is available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1923689. CM sampling began in April 2022 and ended in October 2023. This study uses subsamples from a subset of CM samples collected between June 2022 and June 2023. The original field samples were labeled as CM_###. Subsequent subsamples for this study were labeled as EC_###. The labels from the field samples and the EC subsamples can be mapped directly based on the digits following the prefix and underscore (i.e., EC_001 is a subsample from CM_001). See the critical details section below for more details on sample naming. This data package was originally published in August 2024. It was updated in February 2026 (v2; new and modified files). See the change history section in the readme for more details. For details on how to navigate this data package, see this infographic from the River Corridor SFA https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) field protocol; and a (6) a subfolder with sediment sample data from the incubation experiment. The sample data subfolder contains (1) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC); (2) total nitrogen (TN); (3) adenosine triphosphate (ATP); (4) percent carbon and nitrogen; (5) effect size; (6) iron (II); (7) gravimetric moisture; (8) respiration rates and raw dissolved oxygen values; (9) specific conductance; (10) pH; (11) temperature; (12) a summary containing median values of each data type for each treatment (wet and dry); (13) methods codes; (14) FTICR-MS methods; and (15) a subfolder of 9.4 Tesla FTICR-MS data. This folder contains three subfolders, one containing the sediment .xml data files, one containing the sediment CoreMS output files, the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). All files are .csv, .pdf, .R, .ref, or .xml.

54 ENVIRONMENTAL SCIENCES↗

Laboratory time series moisture manipulative experiment from sediment across San Antonio, Texas: time series aerobic respiration and geochemistry

This dataset supports a broader study examining the effects of wetting and drying on hyporheic zone respiration. The dataset provides data generated from a laboratory moisture manipulation experiment. The contents include time series aerobic respiration and moisture; dissolved oxygen; sediment geochemistry data; and field metadata (including qualitative information on instream and river corridor characteristics). Samples were collected as part of the WHONDRS Allison Veach collaboration (AV1). The data package associated with the AV1 study is available at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2529428. AV1 sampling occurred across 7 perennial and 7 intermittent streams in San Antonio, Texas. Each stream/site was visited both in summer during base flow (July-September 2023) and winter during peak flow (January-February 2024). This study uses subsamples from a subset of AV1 samples. The original field samples were labeled as AV1_###. Subsequent subsamples for this study were labeled as EV_###. The labels from the field samples and the EV subsamples can be mapped directly based on the digits following the prefix and underscore (i.e., EV_001 is a subsample from AV1_001). See the critical details section below for more details on sample naming. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) field protocol; and a (6) a subfolder with sediment sample data from the incubation experiment. The sample data subfolder contains (1) effect size; (2) iron (II); (3) gravimetric moisture; (4) respiration rates; (5) raw dissolved oxygen values and plots; (6) specific conductance; (7) pH; (8) temperature; (9) a summary containing mean, median, and standard deviation values of each data type for each treatment (wet and dry); and (10) methods codes. All files are .csv or.pdf.

54 ENVIRONMENTAL SCIENCES↗

WHONDRS laboratory time series moisture manipulative experiment from soil core layers across eastern contiguous US: time series aerobic respiration, geochemistry, and aggregates

This dataset supports a broader study examining the effects of wetting and drying on soil layers across the eastern contiguous United States (CONUS). The dataset provides data generated from a laboratory moisture manipulation experiment. The contents include time series aerobic respiration and moisture; dissolved oxygen; sediment geochemistry data; and field metadata. Samples were collected as part of a collaboration between WHONDRS (Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems; https://whondrs.pnnl.gov) and MONet (Molecular Observation Network; https://www.emsl.pnnl.gov/monet). The field samples (soil cores) were labeled as MEL_##_COR and subsequent subsamples begin with MEL_##. Additional subsamples were taken for the laboratory experiment and were labeled as EL_##. The labels from the MEL field samples and the EL subsamples can be mapped directly based on the digits following the prefix and underscore (i.e., EL_01 is a subsample from MEL_01). See the critical details section below for more details on sample naming and experimental design.For details on how to navigate this data package, see this infographic from the River Corridor SFA https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.In addition to this readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions.This dataset is comprised of (1) a folder containing environmental context photos; (2) file-level metadata; (3) data dictionary; (4) field metadata; (5) readme; (6) international generic sample number (IGSN) mapping file; and (7) a subfolder with soil sample data from field samples and the incubation experiment. The sample data subfolder contains (1) effect size; (2) gravimetric moisture from field samples and incubation experiment; (3) respiration rates, raw dissolved oxygen values, and plots; (4) specific conductance, pH, and temperature from the incubation; (5) soil aggregates; (6) a summary containing median values of each data type for each treatment (wet and dry) in the incubation; (7) a summary containing averages for each data type of each soil layer; and (8) methods codes. All files are .csv, .pdf, .jpeg, or .jpg.

54 ENVIRONMENTAL SCIENCES↗

Videos, photos, and AI-derived grain size data associated with “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “High-throughput AI Video Surveys Enable Reproducible Multiscale Sediment Size Mapping, with Implications for Hydrobiogeochemical Parameterization” under review. This data package includes five data types: 1) raw photos and videos from drone survey and walking smartphone surveys; 2) images derived from raw videos; 3) manual labeling of reference scales; 4) metadata for all images and photo resolution derived from artificial intelligence (AI) models or manual labels, 5) grain size data obtained from AI models for all photos, 6) metadata and grain size data after quality control, 7) summaries of sample efficiency for all data, and 8) computational fluid dynamics (CFD) data used to support hydro-biogeochemical (HBGC) parameter estimation. Such data is used to 1) demonstrate significant improvements in accuracy, efficiency, and quality control for grain size data collection with the help of AI models, 2) study the spatial heterogeneity of grain size and observation reproducibility based on tens of thousands of data points generated by the AI models, and 3) evaluate the impacts of grain size heterogeneity on key HBGC parameters across sediment-to-reach and hourly-to-yearly scales. In particular, the data package contains 116 folders and 179696 files. The files include 41 videos in .mov format, 64047 photos in .jpg format, 13541 video-derived photos in .png format, 12747 segmentation mask data in .tif format, 12747 segmentation data in .json format, 24771 .csv files that with metadata and grain size for each individual photo as well as water depth and velocity data from CFD and observation, 51791 .txt files of raw AI predicted labels, and 11 flight record data in .srt format. The summary for all metadata and grain size statistics information is included in “Scales_V3_NG.csv” and “Statistics_V3_NG.csv”. The summary for data that pass data quality control (QC) level 0-2 is included in “QCStatistics_V3_NG.csv”. The QC level 0 represents photos whose photo resolution is positive, excluding photos that miss reference scale. The QC level 1 means reference scale circularity uncertainty is less than 5% for smartphone images while representing photo resolution is larger than 0.44 mm/pixel for drone images. The QC level 2 means excluding photos whose grain number is less than 100, a minimum number of grains recommended by classic literature. The summary for each video’s name, length, frame rates, survey area, grain number, survey efficiency, etc. can be found in “QCSummary_V3_NG.csv”. The summary for site name, GPS coordinates, and number of images at each site can be found in “SitesSummary_V3_*.csv” files. Overall computational efficiency summary is reported in Table 4 of accompanying manuscript. Additionally, the nitrate concentration data used in this work was downloaded from an existing dataset published on ESS-DIVE (Boat-Dragged Sensor Hanford Reach.csv; Conner A. et al., 2020). We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Port of Benton, and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the data were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate data collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗

Diffusion-Model-Assisted Supervised Learning of Generative Models for Density Estimation

Here, we present a supervised learning framework of training generative models for density estimation. Generative models, including generative adversarial networks (GANs), normalizing flows, and variational auto-encoders (VAEs), are usually considered as unsupervised learning models, because labeled data are usually unavailable for training. Despite the success of the generative models, there are several issues with the unsupervised training, e.g., requirement of reversible architectures, vanishing gradients, and training instability. To enable supervised learning in generative models, we utilize the score-based diffusion model to generate labeled data. Unlike existing diffusion models that train neural networks to learn the score function, we develop a training-free score estimation method. This approach uses mini-batch-based Monte Carlo estimators to directly approximate the score function at any spatial-temporal location in solving an ordinary differential equation (ODE), corresponding to the reverse-time stochastic differential equation (SDE). This approach can offer both high accuracy and substantial time savings in neural network training. Once the labeled data are generated, we can train a simple, fully connected neural network to learn the generative model in the supervised manner. Compared with existing normalizing flow models, our method does not require the use of reversible neural networks and avoids the computation of the Jacobian matrix. Compared with existing diffusion models, our method does not need to solve the reverse-time SDE to generate new samples. As a result, the sampling efficiency is significantly improved. We demonstrate the performance of our method by applying it to a set of 2D datasets as well as real data from the University of California Irvine (UCI) repository.

97 MATHEMATICS AND COMPUTING↗

The L-CAPE Project at FNAL

The controls system at FNAL records data asynchronously from several thousand Linac devices at their respective cadences, ranging from 15Hz down to once per minute. In case of downtimes, current operations are mostly reactive, investigating the cause of an outage and labeling it after the fact. However, as one of the most upstream systems at the FNAL accelerator complex, the Linac’s foreknowledge of an impending downtime as well as its duration could prompt downstream systems to go into standby, potentially leading to energy savings. The goals of the Linac Condition Anomaly Prediction of Emergence (L-CAPE) project that started in late 2020 are (1) to apply data-analytic methods to improve the information that is available to operators in the control room, and (2) to use machine learning to automate the labeling of outage types as they occur and discover patterns in the data that could lead to the prediction of outages. We present an overview of the challenges in dealing with time-series data from 2000+ devices, our approach to developing an ML-based automated outage labeling system, and the status of augmenting operations by identifying the most likely devices predicting an outage.

43 PARTICLE ACCELERATORS↗

PDF Entity Annotation Tool (PEAT)

While different text mining approaches – including the use of Artificial Intelligence (AI) and other machine based methods - continue to expand at a rapid pace, the tools used by researchers to create the labeled datasets required for training, modeling, and evaluation remain rudimentary. Labeled datasets contain the target attributes the machine is going to learn; for example, training an algorithm to delineate between images of a car or truck would generally require a set of images with a quantitative description of the underlying features of each vehicle type. Development of labeled textual data that can be used to build natural language machine learning models for scientific literature is not currently integrated into existing manual workflows used by domain experts. Published literature is rich with important information, such as different types of embedded text, plots, and tables that can all be used as inputs to train ML/natural language processing (NLP) models, when extracted and prepared in machine readable formats. Currently, both normalized data extraction of use to domain experts and extraction to support development of ML/NLP models are labor intensive and cumbersome manual processes. Automatic extraction of data and information from formats such as PDFs that are optimized for layout and human readability, not machine readability. The PDF (Portable Document Format) Entity Annotation Tool (PEAT) was developed with the goal of allowing users to annotate publications within their current print format, while also allowing those annotations to be captured in a machine-readable format. One of the main issues with traditional annotation tools is that they require transforming the PDF into plain text to facilitate the annotation process. While doing so lessens the technical challenges of annotating data, the user loses all structure and provenance that was inherent in the underlying PDF. Also, textual data extraction from PDFs can be an error prone process. Challenges include identifying sequential blocks of text and a multitude of document formats (multiple columns, font encodings, etc.). As a result of these challenges, using existing tools for development of NLP/ML models directly from PDFs is difficult because the generated outputs are not interoperable. We created a system that allows annotations to be completed on the original PDF document structure, with no plain text extraction. The result is an application that allows for easier and more accurate annotations. In addition, by including a feature that grants the user the ability to easily create a schema, we have developed a system that can be used to annotate text for different domain-centric schemas of relevance to subject matter experts. Different knowledge domains require distinct schemas and annotation tags to support machine learning.

97 MATHEMATICS AND COMPUTING↗

CENC PSN VOID FY20 Report

Maritime trade accounts for approximately 80 percent of international commerce. The high volume of vessels traversing domestic and international ports makes port areas prime targets for terrorism as well as illegal trafficking of drugs and arms (conventional or nuclear). Port security is therefore a worldwide concern affecting global economies, freedom of movement, and national security. However, extensive port monitoring is inherently complex and time consuming — making it truly viable only via an automated framework that can detect potential illicit activity and alert authorities in a timely manner. The development of image processing algorithms for this purpose requires access to large, labeled datasets that cover the breadth of targets of interest as well as the environments that they are observed within. Curated and labeled datasets of this nature are of enormous value to Sandia's Defense Nuclear Nonproliferation and National Security Program portfolios, as well as to Sandia's machine learning/automatic target recognition (ML/ATR) algorithm development and R&D communities. The goal of this project is to create a commercial satellite imagery dataset of labeled maritime vessels in port areas to support the development of ML/ATR algorithms for port security nonproliferation purposes. This dataset — Port Security Nonproliferation Vessel Overhead Imagery Dataset (PSN VOID) — has the potential to support a variety of other ancillary missions, such as maritime domain awareness, domestic and international security, drug interdiction, and weapons trafficking.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Safeguards-Informed Hybrid Imagery Dataset [Poster]

Deep Learning computer vision models require many thousands of properly labelled images for training, which is especially challenging for safeguards and nonproliferation, given that safeguards-relevant images are typically rare due to the sensitivity and limited availability of the technologies. Creating relevant images through real-world staging is costly and limiting in scope. Expert-labeling is expensive, time consuming, and error prone. We aim to develop a data set of both realworld and synthetic images that are relevant to the nuclear safeguards domain that can be used to support multiple data science research questions. In the process of developing this data, we aim to develop a novel workflow to validate synthetic images using machine learning explainability methods, testing among multiple computer vision algorithms, and iterative synthetic data rendering. We will deliver one million images – both real-world and synthetically rendered – of two types uranium storage and transportation containers with labelled ground truth and associated adversarial examples.

97 MATHEMATICS AND COMPUTING↗

Active Learning for Language Modeling

Foreign disinformation campaigns undermine national security. Various supervised language modeling techniques in NLP can help to understand and dismantle these campaigns, but they rely heavily on large, labeled (often by humans) datasets. This work provides a solution to this problem in the form of an active learning (AL) framework, which is used to generate labeled datasets and leverage human input for detecting disinformation. The developed AL framework utilizes task adaptive pretraining to fully leverage the unlabeled data and boost the performance of the classifier used for labeling. A disinformation rhetoric metric was developed to measure the presence of common rhetorical techniques used in text that are meant to deceive, for both the classifier and human to use in the task of identifying disinformation. This metric was combined with an uncertainty criterion to create a hybrid acquisition method for AL, and this hybrid method was tested alongside other acquisition functions. A sophisticated and robust stopping strategy was developed to signal the AL process should terminate, saving human time from being wasted on iterations that would not significantly benefit classifier performance.

99 GENERAL AND MISCELLANEOUS↗

Cooling Egypt: Cost and benefits of room air conditioner efficiency improvement in Egypt

Egypt is one of the largest countries in the Middle East and North Africa region with a population of a total of 106 million (as of July 2022). Increasing urbanization, population growth, and increasing temperatures will likely continue to drive demand for electricity from air conditioning, with corresponding negative impacts on the peak load, air quality, and greenhouse gas emissions from refrigerant use and energy consumption. Since 2003, Egypt has adopted a standards and labeling program for various appliances, and has improved its room air conditioner (RAC) energy efficiency requirements in 2016 and 2017. However, its market is still dominated by inefficient fixed-speed drive (FSD) RACs due to a price-sensitive market. Seasonal metrics such as Cooling Season Performance Factor (CSPF) measure the energy efficiency of FSD and variable-speed drive (VSD) RACs on the same scale. Leading markets, most notably China, have already adopted a new MEPS in 2020 and 2022, which align largely with the United for Efficiency (U4E) Model Regulations Guidelines. India has also adopted a CSPF metric. Both India and China are now experiencing (1) increased demand and consumption of higher efficiency VSD RACs, as well as (2) a corresponding drop in prices from the economies of scale of production of these higher efficiency RACs. Because China is a leading manufacturer in the global air conditioner (AC) market, its adoption of the model U4E regulations have effectively raised the energy efficiency of the ACs in the global market. To achieve the benefits of taking a similar approach to Egypt’s market, we offer the following recommendations: 1. Adopt a common metric to measure the efficiency of both FSD and VSD RACs 2. Raise the stringency of MEPS to the level of the U4E Model Regulation Guidelines 3. Restructure the labeling program from the “A++” labeling scheme to a simpler A through E or a star-rating program 4. Strengthen the compliance regime governing the Egyptian AC MEPS 5. Assist small and medium AC manufacturers in Egypt to transition manufacturing lines to produce low-cost, high-efficiency VSD RACs. Adopting these recommendations would reduce Egypt’s electricity consumption to 11 TWh in 2030 and 89 TWh in 2050—with corresponding carbon dioxide (CO2) emissions reductions and avoided generation capacity requirements compared to the baseline.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Grid Event Signature Library Analytics Report: Signature Matching Tool Development Efforts

This report describes the purpose and features of the Signature Matching Tool (SMT), employed in the Department of Energy (DOE) Grid Event Signature Library (GESL). The SMT supports a user of GESL to identify snippets of electric signatures, usually from sensor devices measuring electric characteristics such as phase voltages and currents, frequency, etc., suspected to represent certain events in the power grid but are not known to the user. The SMT uses a classification method to identify an event of the unknown signature, using the repository of known and labeled signatures in the GESL. The classifier applies a local binary classifier per node (LCN) approach to the unique event tag taxonomy used in the GESL, where training phases are separated based on the Primary labels in the taxonomy, sensor type, and voltage level. Results show that this method helps with computing time during training, in comparison to a flat, multinomial classifier, and produces acceptable average accuracy of 83% across all Primary labels. The report concludes with planned future work including integration to the web interface and API.

97 MATHEMATICS AND COMPUTING↗

Commentary: Duckweeds as model organisms for metabolic studies

Duckweeds have many practical applications, for example in human nutrition, as animal feed, in the production of bioplastics or vaccines, and phytoremediation (Acosta et al., 2021). Under most conditions, they reproduce asexually which provides genetically uniform material with predictable patterns of growth that make them ideal as sentinel organisms for phytotoxicity testing (Park et al., 2021). Asexual growth also results in high biomass production which makes duckweeds promising candidates as biofuel feedstocks (Acosta et al., 2021; Liang et al., 2023). In addition, duckweed species like Lemna minor and Spirodela polyrhiza are also reemerging as model organisms in plant biology as high-quality full genome assemblies and other genomic resources become available (Chang et al., 2016; Acosta et al., 2021). We argue that duckweed species are particularly of interest for the study of primary plant metabolism. Primary metabolism concerns the part of metabolism that is directly involved in the growth and development of plants, and which tends to be highly conserved among plant species. What makes duckweeds particularly attractive is that when grown on liquid media more precise control of physiological conditions can be attained relative to growth of plants in soil. Also, due to their relatively simple anatomical structure and asexual reproduction of fronds by budding, precise characterization of the physiological state under study is possible through one simple metric, i.e., the specific growth rate (rate of dry weight increase per existing dry weight), which can be incorporated relatively easily into metabolic models. This is not possible for land plants, such as Arabidopsis, because over the course of their life cycle, they go through multiple growth stages and phases of anatomical differentiation, which are much more complex to quantify. Furthermore, duckweeds can grow on organic substrates under heterotrophic or photomixotrophic conditions that facilitate isotope tracer studies. For example, in a previous study on duckweed by one of the authors, Lemna gibba (L). was grown on glucose with a position-specific 13 C-label that can be detected and resolved by Mass Spectrometry or Nuclear Magnetic Resonance spectrometry. Using this approach, the 13 C-label was traced into biomass compounds formed from glucose, particularly isoprenoid compounds. Some of the resulting labeling patterns were in apparent disagreement with predictions based on known metabolic pathways for the biosynthesis of isopentenyl pyrophosphate, the universal building block for isoprenoids, (Lichtenthaler et al., 1997). From this data it was deduced that isoprenoid compounds such as carotenoids and isoprenoid chains of phytol and plastoquinone, synthesized in the chloroplast, are produced via a previously unreported plant metabolic pathway, now known as the methylerythitol/deoxyxylulose-5-phosphate pathway (Lichtenthaler et al., 1997).

59 BASIC BIOLOGICAL SCIENCES↗

Massive all-atom analysis of 2D materials with quantum properties (Final report)

Improvements in microscopy have enabled the acquisition of data at a scale that is difficult to process manually, making automated machine learning approaches to analyzing experimental images essential. In this project, we developed and applied machine learning (ML) workflows for atomic resolution scanning transmission electron microscopy (STEM) images. This development included improving both methodology as well as generating user-friendly codes. We developed machine learning architectures which, after training, automatically identify the location and types of defects throughout a material. We used these data to produce class-averaged images of 2D atomic coordinates with up to 0.3 pm precision, uncovering the structure and oscillations of long-range strain fields around point defects in WSe 2-2x Te 2x . We also resolved a long-standing problem in this field in the training of ML models, a lack of labeled experimental data, by developing a cycle-GAN that transformed simulated-generated labeled data into labeled data indistinguishable from experiment and therefore suitable for training. This removed the remaining parts of the ML data processing workflow where human intervention was still critical and therefore a bottleneck to working at scale. Codes have been developed and released for this full machine learning workflow. ML approaches to partially automate STEM acquisition were also developed. Finally we applied ML and other advanced data processing methods to several materials science problems in two-dimensional materials, including studying the evolution of hyperuniformity with defect concentration in WSe2, understanding phase transformations in transition metal dichalcogenides during in-situ heating in the STEM, and exploring how 2D interfaces transform from twisted into aligned structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Semi-supervised Hybrid Machine Learning Framework for the Qualification of Resistance Spot Welds

• Industries requiring high structural integrity, including automotive, aerospace, and construction, place considerable significance on weld quality classification. • The inspection normally involves human expertise through predefined quality metrics that are subjective, error-prone, and time-intensive • The challenge to classification model development is the scarcity of labeled data and imbalanced distributions in the data that are labeled. • This work develops a new hybrid methodology that achieves clustering using KMeans++ together with supervised classification to overcome these challenges. • The ensemble-based classifiers were identified as optimal, with accuracy enhancements of up to 8% using the pseudo-labeled dataset. • The work provides practical insight into feature engineering and machine learning integration in industrial quality assurance applications.

Rogers, Jeremy K. [Savannah River National Laborat↗

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↗

Relating Oxidative Protein Damage to Antioxidant Status in Health and Disease (Full Technical Report for 24-LW-026)

This two-year project evaluated how dietary antioxidants influence oxidative damage in cancer using complementary analytical and in-vivo approaches. We initially developed a protein oxidation labeling workflow and a parallel accelerator and molecular mass spectrometry (PAMMS) quantification method, but ultimately discontinued the labeling strategy due to unresolved separation challenges; PAMMS was instead leveraged to quantify radiolabeled catechol in rat plasma as a methodological benchmark. The biological study used a genetically engineered murine model (GEMM) for breast cancer (n = 40; four groups of 10: cancer/high antioxidant diet, cancer/normal diet, healthy/high-antioxidant diet, healthy/normal diet). In lieu of the abandoned labeling assay, untargeted metabolomics profiled plasma across groups, revealing widespread treatment-dependent changes in metabolites.

59 BASIC BIOLOGICAL SCIENCES↗

Notice of Illegal Foreign Pesticides Entering the United States: Information Bulletin v.01

This information bulletin is intended to generate a heightened awareness of illicit pesticide importation, distribution, and use in the United States. This bulletin focuses on solid, fumigant materials which are primarily used in the production of marijuana growth and cultivation. Exposure to illicit pesticides, fumigant fumes, or residual materials may pose a public health and officer safety concern. Many illegal fumigant pesticide products have been seized and determined to consist of a mixture of several pesticides and is often in contrast with the pesticide labelling. This information bulletin is not a complete account of all illegal pesticides found in country; it serves to highlight frequently encountered materials and present patterns in product presentation, packaging, and shipment containment which are intended to aid in identification and intervention. Other varieties of illegal pesticide fumigants are known to exist, and additional variations are expected to be encountered in policing intervention. This bulletin includes information on the presentation of illegal pesticides, label review recommendations, a field reference guide, which includes example photographs of seized pesticide/fumigants and their labels, and related United States federal regulation information, including relevant tariff code information for reference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗