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NASA NTRSDate not supplied

Interpretable Machine Learning Models for Autonomous Characterization of Analogue Ocean World Seawater Chemistry and Biosignature Potential Using Isotope Ratio Data

Background: Future missions to ocean worlds, such as Enceladus and Europa, will attempt to characterize the subsurface seawater chemistry and assess the potential for life. Such missions will be equipped with capabilities to precisely measure volatile isotopes in plumes, atmospheres, and exospheres. Motivation: While large isotopic fractionations can indicate a biological source, there are signatures resulting from abiotic geochemical processes that mimic isotopic biosignatures. While machine learning (ML) has the potential to disentangle competing effects and biotic mimicry, high-dimensional isotope ratio mass spectrometry (IRMS) data is likely to contain noise/irrelevant features and involve complex statistical interactions that make human inference and interpretation difficult. Further, ML predictions with as far-reaching implications as an extraterrestrial biosignature on an ocean world requires the use of interpretable models (i.e., not “black box” models) with physically and mathematically meaningful feature spaces along with false positive diagnostics. Methods: We use volatile CO2 IRMS data of analogue ocean world seawaters to validate an ML approach to provide biogeochemical context for biosignature detection. We employ a feature selection method called nearest-neighbor projected distance regression (NPDR) that detects statistical interactions and helps elucidate the mechanisms of the Random Forest classification models. Results: We train and validate predictive ML models on volatile CO2 IRMS data of analogue ocean world seawaters to predict major salt components (e.g., MgSO4, NaHCO3), pH, ionic strength, and the presence of biosignatures. Features derived from IRMS measurements are augmented with extracted time-series features. Our results show high test accuracy and interpretability, which is increased by interaction network visualization, sample-wise variable importance scores, and single-sample class probability estimates. We demonstrate an ML mission software solution that triggers autonomous data transmission and biogeochemical sample prediction.

geochemistry↗

DOE OSTI2024

Machine learning-guided discovery of polymer membranes for CO 2 separation with genetic algorithm

Designing polymer membranes with high gas permeability and selectivity is a difficult multi-task constrained problem due to the trade-off between these two properties. In this work, we present a machine learning (ML) driven genetic algorithm to tackle the design problem of polymer membranes for CO 2 separation from N 2 and O 2 . Using literature data of permeability for three gases, we constructed multiple ML models with different fingerprinting featurization schemes to predict gas permeabilities. Then, we employed a genetic algorithm to design new polymers and evaluated their performance using our ML models. We were able to identify new polymer membranes that are promising for both CO 2 /N 2 and CO 2 /O 2 separations. Further, the top discovered polymers are predicted to have high glass transition temperatures. Similarly, the pyridine functionality was found in ≈20% of the predicted polymers. This framework can be used to design polymers for any application involving constrained optimization. Finally, we outlined the challenges and opportunities with using ML guided data-driven inverse design of polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Machine Learning-Guided Design of Perovskite Oxides for High-Temperature Oxygen Sensing

Presentation slides for 2025 MRS Fall Meeting & Exhibit. Reliable oxygen sensors are vital for high temperature applications including combustion engines, steel production, and petrochemical refining, yet identifying stable, high-performance materials for such environments remain challenge. We apply machine learning (ML) to predict the atmospheric oxygen partial pressure–dependent conductivity of perovskite oxides, combining data from the Materials Project and published datasets.

high temperature gas sensor↗

NASA NTRSDate not supplied

Machine-Learning-Based Adaptive Thinning of CrIS Radiances to Improve Global Tropical Cyclone Analysis and Forecasts

This work is focused on optimizing the assimilation of hyperspectral infrared (IR) radiances from the Cross-track Infrared Sounder (CrIS) with the goal of improving the representation of tropical cyclones (TCs) in global analyses and forecasts. Current operational assimilation systems rely on subsampling IR radiances on a regular thinning grid. A new and improved adaptive methodology based on machine learning (ML) recognizes TCs from geostationary satellite imagery and is implemented in the Goddard Earth Observing System (GEOS) model and data assimilation framework. The ML methodology is extensively trained on existing TC data sets and creates for each TC a dynamic mask, based on the evolving shape and life cycle of that specific event. Once a TC mask is created, a switch is then activated in the data assimilation system to alter the thinning, ingesting more CrIS radiances within the moving mask, thus increasing the TC sampling. After the TC dissipates, the assimilation of CrIS radiances reverts to normal data density. Results of TC segmentation provided by a state-of-the-art generative machine learning model known as the Denoising Diffusion Probabilistic Model (DDPM) are compared to the previously used U-Net model. The new approach surpasses the performance of the previously developed one. The methodology is applied to both clear-sky and cloud-cleared radiances. Benefits from the latter methodology, particularly in improving the structure of TCs and the intensity forecasts, are presented.

Oreste Reale↗

DOE OSTI2025

Best estimate of the planetary boundary layer height from multiple remote sensing measurements

Remote sensing measurements have been widely used to estimate the planetary boundary layer height (PBLHT). Each remote sensing approach offers unique strengths and faces different limitations. In this study, we use machine learning (ML) methods to produce a best-estimate PBLHT (PBLHT-BE-ML) by integrating four PBLHT estimates derived from remote sensing measurements at the Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observatory. Three ML models – random forest (RF) classifier, RF regressor, and light gradient-boosting machine (LightGBM) – were trained on a dataset from 2017 to 2023 that included radiosonde, various remote sensing PBLHT estimates, and atmospheric meteorological conditions. Evaluations indicated that PBLHT-BE-ML from all three models improved alignment with the PBLHT derived from radiosonde data (PBLHT-SONDE), with LightGBM demonstrating the highest accuracy under both stable and unstable boundary layer conditions. Feature analysis revealed that the most influential input features at the SGP site were the PBLHT estimates derived from (a) potential temperature profiles retrieved using Raman lidar (RL) and atmospheric emitted radiance interferometer (AERI) measurements (PBLHT-THERMO), (b) vertical velocity variance profiles from Doppler lidar (PBLHT-DL), and (c) aerosol backscatter profiles from micropulse lidar (PBLHT-MPL). The trained models were then used to predict PBLHT-BE-ML at a temporal resolution of 10 min, effectively capturing the diurnal evolution of PBLHT and its significant seasonal variations, with the largest diurnal variation observed over summer at the SGP site. We applied these trained models to data from the ARM Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) field campaign (EPC), where the PBLHT-BE-ML, particularly with the LightGBM model, demonstrated improved accuracy against PBLHT-SONDE. Analyses of model performance at both the SGP and EPC sites suggest that expanding the training dataset to include various surface types, such as ocean and ice-covered areas, could further enhance ML model performance for PBLHT estimation across varied geographic regions.

Zhang, Damao [Pacific Northwest National Laborator↗

DOE OSTI2026

Protection System Validation with Machine Learning Anomaly Classification

A poster for the Early Career Poster Session. Power system protection devices have transitioned over the past few decades from mechanical to analog devices, then to solid state and finally digital. Relays and their associated critical network of equipment have significantly increased in complexity. Even internally, relays have gained significant intricacy, with relatively simple overcurrent or differential functions now being assisted by a myriad of other functions. This is necessary as the grid becomes more complex, but it brings increased difficulty in monitoring and upkeep. Misoperation caused by improper relay settings or malicious actions is a constant challenge faced by all utilities. These improper settings can be difficult to identify and may require exhaustive post-mortem analysis, typically after a major outage event has already occurred. A mechanism is needed for monitoring the behavior of protection systems to validate that they act and perform as expected. This work presents a concept for a machine learning (ML) system capable of validating the performance of protection systems by classifying anomalous events and characterizing protection system responses based solely on available current and voltage measurements. As a first step in its development, an experimental dataset is generated, and a random forest model is implemented with high accuracy in distinguishing four power system scenarios.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Evaluating Machine Learning-Based MRI Reconstruction Using Digital Image Quality Phantoms

Quantitative and objective evaluation tools are essential for assessing the performance of machine learning (ML)-based magnetic resonance imaging (MRI) reconstruction methods. However, the commonly used fidelity metrics, such as mean squared error (MSE), structural similarity (SSIM), and peak signal-to-noise ratio (PSNR), often fail to capture fundamental and clinically relevant MR image quality aspects. To address this, we propose evaluation of ML-based MRI reconstruction using digital image quality phantoms and automated evaluation methods. Our phantoms are based upon the American College of Radiology (ACR) large physical phantom but created in k-space to simulate their MR images, and they can vary in object size, signal-to-noise ratio, resolution, and image contrast. Our evaluation pipeline incorporates evaluation metrics of geometric accuracy, intensity uniformity, percentage ghosting, sharpness, signal-to-noise ratio, resolution, and low-contrast detectability. We demonstrate the utility of our proposed pipeline by assessing an example ML-based reconstruction model across various training and testing scenarios. The performance results indicate that training data acquired with a lower undersampling factor and coils of larger anatomical coverage yield a better performing model. The comprehensive and standardized pipeline introduced in this study can help to facilitate a better understanding of the performance and guide future development and advancement of ML-based reconstruction algorithms.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Spread spectrum time domain reflectometry (SSTDR) and frequency domain reflectometry (FDR) cable inspection using machine learning

Cables are initially qualified for nuclear power plant use for 40 years. As plants extend their operating license to 60 and 80 years, justification for continued cable use must shift to a condition-based approach since it is cost prohibitive to completely replace cables that are likely still capable of performing their design function. The Pacific Northwest National Laboratory (PNNL) Accelerated and Real Time Experimental Nodal Analysis (ARENA) cable motor test bed was used to test the response of a commercial spread spectrum time domain reflectometry (SSTDR) system, a laboratory instrument software-controlled SSTDR, and a vector network analyzer-based frequency domain reflectometry (FDR) system to various cable anomalies. The three instrument systems were able to interrogate cables over a range of frequency bandwidths that can be helpful for human data analysis. Data were subjected to supervised and unsupervised machine learning (ML) analyses to distinguish normal undamaged cable responses from anomalous cable responses. Both supervised and unsupervised ML approaches produced encouraging results with an undamaged/anomalous prediction accuracy from 0.69% to 0.87%. Recommendations for further development and field implementation include increased and more balanced sample sets particularly including more training data.

SSTDR, FDR, Reflectometry, Machine Learning, ARENA↗

DOE OSTI2024

Machine Learning Based Prediction of Airflow Maldistribution in A-Type Heat Exchangers

Airflow maldistribution is one of the primary causes of performance degradation in air-to refrigerant heat exchangers (HX) and has been shown to decrease heat transfer by as much as 35%. As a result, many units are oversized to meet the target capacity, resulting in increased system cost and refrigerant charge. Several studies have explored how characteristics like package type and HX geometry impact the flow profile, but results are restricted to a limited range of parameters and cannot be extrapolated to new designs. In this work, a machine learning (ML) model is trained to predict the inlet flow profile of dry air entering A-type HXs across a broad range of geometries and conditions. Flow profiles are generated using a porous media CFD model and used to train an Artificial Neural Network (ANN) which exhibits maximum and average relative L2 norm errors of 0.48 and 0.05. Additionally, these predictions take less than a second to generate resulting in a speed up factor of 2.42E5 compared to CFD. Component-level simulations are conducted to determine the performance degradation resulting from the predicted airflow maldistribution profiles. The new ML model will enable rapid and accurate prediction of performance degradation resulting from airflow maldistribution in A-type HXs, allowing for more accurate and cost-effective HX design.

42 ENGINEERING↗

DOE OSTI2025

Flood Susceptibility Mapping Using Machine Learning and Geospatial-Sentinel-1 SAR Integration for Enhanced Early Warning Systems

This study presents a comprehensive framework for flood susceptibility mapping by integrating geospatial factors with both statistical and machine learning models. Thirteen Flood-related factors, including DEM, slope, TWI, NDVI, etc., are extracted as features of models, and historical flood data derived from Sentinel-1 SAR from 2018 to 2023 are used as the target variables of the models. These datasets are analyzed using a frequency-based statistical model and three machine learning models, including Random Forest, XGBoost, and CNN, to generate flood susceptibility maps. The performance of each model is evaluated through AUC; and SHAP scores are separately generated for Machine learning (ML) models to explain each feature contribution in the ML model. The generated susceptibility maps are validated by high-flood-risk locations monitored by flood sensors, BLE inundation models, and flood-prone areas suggested by the Local Community Task Force. The results indicate that the XGBoost model outperforms all other models, with an AUC of 0.92 and demonstrates the highest alignment with recommended high-flood-risk locations, while the frequency-based statistical model showed the weakest performance with an AUC of 0.65. SHAP value graphs highlight the elevation, slope, and TWI as the most influential features across all models. The susceptibility maps generated by the machine learning model show strong agreement with the BLE map and high-flood-risk areas identified by the local Community Task Force.

Google Engine↗

DOE OSTI2024

The Evaluation of Machine Learning Techniques for Isotope Identification Contextualized by Training and Testing Spectral Similarity

Precise gamma-ray spectral analysis is crucial in high-stakes applications, such as nuclear security. Research efforts toward implementing machine learning (ML) approaches for accurate analysis are limited by the resemblance of the training data to the testing scenarios. The underlying spectral shape of synthetic data may not perfectly reflect measured configurations, and measurement campaigns may be limited by resource constraints. Consequently, ML algorithms for isotope identification must maintain accurate classification performance under domain shifts between the training and testing data. To this end, four different classifiers (Ridge, Random Forest, Extreme Gradient Boosting, and Multilayer Perceptron) were trained on the same dataset and evaluated on twelve other datasets with varying standoff distances, shielding, and background configurations. A tailored statistical approach was introduced to quantify the similarity between the training and testing configurations, which was then related to the predictive performance. Wilcoxon signed-rank tests revealed that the OVR-wrapped XGB significantly outperformed the other algorithms, with confidence levels of 99.0% or above for the 133Ba, 60Co, 137Cs, and 152Eu sources. The findings from this work are significant as they outline techniques to promote the development of robust ML-based approaches for isotope identification.

domain adaptation↗

DOE OSTI2024

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Evaluating Physics-Informed Neural Network Performance for Seismic Discrimination between Earthquakes and Explosions

In this article, we evaluate adding a weak physics constraint, that is, a physics‐based empirical relationship, to the loss function with a physics‐informed manner in local distance explosion discrimination in the hope of improving the generalization capability of the machine learning (ML) model. We compare the proposed model with the two‐branch model we previously developed, as well as with a pure data‐driven model. Unexpectedly, the proposed model did not consistently outperform the pure data‐driven model. By varying the level of inconsistency in the training data, we find this approach is modulated by the strength of the physics relationship. In conclusion, this result has important implications for how to best incorporate physical constraints in ML models.

58 GEOSCIENCES↗

DOE OSTI2026

Ontologies for Intelligent Data Science

As anyone even vaguely aware of current technology can tell you, machine learning (ML) and artificial intelligence (AI) have made exceptional breakthroughs in recent years. Generative artificial intelligence (GAI) emerged circa 2022 dominated by Large Language Models (LLMs) and generative tools for images emerged at about the same time.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2025

Robustness of Deep Learning Classification to Adversarial Input on GPUs: Asynchronous Parallel Accumulation Is a Source of Vulnerability

The ability of machine learning (ML) classification models to resist small, targeted input perturbations—known as adversarial attacks—is a key measure of their safety and reliability. We show that floating-point non associativity (FPNA) coupled with asynchronous parallel programming on GPUs is sufficient to result in misclassification, without any perturbation to the input. Additionally, we show that this misclassification is particularly significant for inputs close to the decision boundary and that standard adversarial robustness results may be overestimated up to 4.6 when not considering machine-level details. We first study a linear classifier, before focusing on standard Graph Neural Network (GNN) architectures and datasets used in robustness assessments. We develop a novel black-box attack using Bayesian optimization to discover external workloads that can change the instruction scheduling which bias the output of reductions on GPUs and reliably lead to misclassification. Motivated by these results, we present a new learnable permutation (LP) gradient-based approach to learning floating-point operation orderings that lead to misclassifications. The LP approach provides a worst-case estimate in a computationally efficient manner, avoiding the need to run identical experiments tens of thousands of times over a potentially large set of possible GPU states or architectures. Finally, using instrumentation-based testing, we investigate parallel reduction ordering across different GPU architectures under external background workloads, when utilizing multi-GPU virtualization, and when applying power capping. Our results demonstrate that parallel reduction ordering varies significantly across architectures under the first two conditions, substantially increasing the search space required to fully test the effects of this parallel scheduler-based vulnerability. These results and the methods developed here can help to include machine-level considerations into adversarial robustness assessments, which can make a difference in safety and mission critical applications.

Shanmugavelu, Sanjif [Maxeler Technologies, a Groq↗

DOE OSTI2024

Machine learning aided line intensity ratio method for helium–hydrogen mixed recombining plasmas

The helium line intensity ratio (LIR) with the help of a collisional radiative (CR) model has long been used to measure the electron density, n e , and temperature, T e , and its potential and limitations for fusion applications have been discussed. However, it has been reported that the CR model approach leads to deviations in helium–hydrogen mixed plasmas and/or recombining plasmas. In this study, a machine learning (ML) aided LIR method is used to measure n e and T e from spectroscopic data of helium–hydrogen mixed recombining plasmas in the divertor simulator Magnum-PSI. To analyze mixed plasmas, which have more complex spectral shapes, the spectroscopy data were used directly for training instead of separating the intensities of each line. Finally, it is shown that the ML approach can provide a robust and simpler analysis method to deduce n e and T e from the visible emissions in helium–hydrogen mixed plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Addressing bias in bagging and boosting regression models

As artificial intelligence (AI) becomes widespread, there is increasing attention on investigating bias in machine learning (ML) models. Previous research concentrated on classification problems, with little emphasis on regression models. This paper presents an easy-to-apply and effective methodology for mitigating bias in bagging and boosting regression models, that is also applicable to any model trained through minimizing a differentiable loss function. Our methodology measures bias rigorously and extends the ML model's loss function with a regularization term to penalize high correlations between model errors and protected attributes. We applied our approach to three popular tree-based ensemble models: a random forest model (RF), a gradient-boosted model (GBT), and an extreme gradient boosting model (XGBoost). We implemented our methodology on a case study for predicting road-level traffic volume, where RF, GBT, and XGBoost models were shown to have high accuracy. Despite high accuracy, the ML models were shown to perform poorly on roads in minority-populated areas. Our bias mitigation approach reduced minority-related bias by over 50%.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

FY24 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

Algorithms for Machine Learning (ML) and data analysis for the 3013 Surveillance Program have been developed in an ongoing collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). The objective of the algorithms is to automate the identification of corrosion and crack formation in the Inner Container Closure Weld Region (ICCWR) of the canister system used to store Pu-bearing material. Data for corrosion and cracking is collected from large binary files generated by a Laser Confocal Microscope (LCM), the Wide Area 3D Measurement System (WAMS), or,in a recent proposal, by a Scanning Electron Microscope (SEM). The ML software uses the physical attributes in the data files (e.g., one or more of: height, color, and 16-bit grayscale values as functions of position in a plane projection) to detect signs of surface corrosion and cracking after being trained on similar data, with the features to be detected. Although the initial scope included screening for broader indicators of corrosion, e.g., pitting, identification of potential cracks was prioritized for the past several years at the request of program leadership. Labeled training data is essential to developing the ML algorithm, and enhancements to data labeling capability have been developed to address this essential precursor to application of ML routines. Efficient labeling is particularly important in view of the large volume of data required to train ML algorithms and the relative rarity of cracks in the ICCWR data set. The updated program will read binary data from either LCM, WAMS or SEM files, interrogate data attributes, facilitate user labeling of data for training ML algorithms, execute ML algorithms, output parameters from trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. In FY24, hourglass neural networks (HNNs) that were initiated in FY22 were further developed and tested using available LCM data, and their performance was tested against that of the alternative U-Net Neural Network algorithm structure. HNNs along with previously developed Convolutional Neural Networks (CNNs) and Deep Neural Networks (DNNs) comprise a suite of ML tools for identification of cracks in the ICCWR

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗