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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2026

Powertrain Autoresearch (TETA Autoresearch: RouteE Powertrain Experiments) [SWR-26-090]

Powertrain Autoresearch is an experiment repository based on the template set in teta-autoresearch containing branch history of LLM workers investigating powertrain ML model improvements. This repository contains an instance of teta-autoresearch applied to ML model exploration for RouteE Powertrain. An AI agent and human-in-the-loop iteratively explored feature space, ML model type, and hyperparameter spaces in an attempt to improve over existing models. The repo catalogs the result for review at USRSE 2026 Conference. Related: https://github.com/NatLabRockies/teta-autoresearch.

Reinicke, Nicholas [National Laboratory of the Roc↗
DOE OSTI2025

Data Agnostic Feature-Target Analysis & Ranking Machine Learning Pipeline (DAFTAR-ML) v0.1.0

DAFTAR-ML is a specialized machine-learning pipeline that identifies relevant features based on their relationship to a target variable. Many ML pipelines focus solely on prediction, and feature ranking is often absent or lacks robust statistical methods. DAFTAR-ML performs its tasks with this outcome in mind. Model training is robust, using nested cross-validation and hyperparameter tuning. Instead of relying on native feature-importance scores, it employs SHAP (SHapley Additive exPlanations) to quantify feature importance. The pipeline also produces comprehensive results, including publication-quality visualizations.

Melie, Tina [Lawrence Berkeley National Laboratory↗
DOE OSTI2024

Emulator-Based Bayesian Calibration of the CISNET Colorectal Cancer Models

Purpose To calibrate Cancer Intervention and Surveillance Modeling Network (CISNET)'s SimCRC, MISCAN-Colon, and CRC-SPIN simulation models of the natural history colorectal cancer (CRC) with an emulator-based Bayesian algorithm and internally validate the model-predicted outcomes to calibration targets.Methods We used Latin hypercube sampling to sample up to 50,000 parameter sets for each CISNET-CRC model and generated the corresponding outputs. We trained multilayer perceptron artificial neural networks (ANNs) as emulators using the input and output samples for each CISNET-CRC model. We selected ANN structures with corresponding hyperparameters (i.e., number of hidden layers, nodes, activation functions, epochs, and optimizer) that minimize the predicted mean square error on the validation sample. We implemented the ANN emulators in a probabilistic programming language and calibrated the input parameters with Hamiltonian Monte Carlo-based algorithms to obtain the joint posterior distributions of the CISNET-CRC models' parameters. We internally validated each calibrated emulator by comparing the model-predicted posterior outputs against the calibration targets.Results The optimal ANN for SimCRC had 4 hidden layers and 360 hidden nodes, MISCAN-Colon had 4 hidden layers and 114 hidden nodes, and CRC-SPIN had 1 hidden layer and 140 hidden nodes. The total time for training and calibrating the emulators was 7.3, 4.0, and 0.66 h for SimCRC, MISCAN-Colon, and CRC-SPIN, respectively. The mean of the model-predicted outputs fell within the 95% confidence intervals of the calibration targets in 98 of 110 for SimCRC, 65 of 93 for MISCAN, and 31 of 41 targets for CRC-SPIN.Conclusions Using ANN emulators is a practical solution to reduce the computational burden and complexity for Bayesian calibration of individual-level simulation models used for policy analysis, such as the CISNET CRC models. In this work, we present a step-by-step guide to constructing emulators for calibrating 3 realistic CRC individual-level models using a Bayesian approach.

artificial neural networks↗
DOE OSTI2026

Using Machine Learning to Understand Electric and Hybrid Vehicles Ownership in Burdened and Nonburdened Communities

Transitioning to electric and hybrid vehicles (EHVs) for all communities is a pivotal step toward sustainable transportation and environmental conservation. This paper aims to understand the adoption of EHVs, focusing on burdened communities (BCs) in the United States. The EHV ownership-based analysis combines two datasets—behavioral data from the Puget Sound Regional Travel Survey integrated with BCs (Justice40) data covering transportation insecurity, environmental burden, social vulnerability, health vulnerability, and climate and disaster risk burden. After creating this unique database, descriptive analysis and modeling are used to analyze the data and predict EHV ownership in the future. Specifically, we use a new method that combines particle swarm optimization (PSO) with a stacking model named PSO-Stacking, which incorporates heterogeneous base learners of machine learning and deep learning. PSO applies a customized objective function to select the optimal hyperparameters for heterogeneous learners within the stacking model, effectively addressing challenges such as multicollinearity, data imbalance, nonlinearity, and overfitting. The proposed solution covers more accurate results than standard benchmark models for EHV ownership in BCs and non-BCs. In addition, the results of the PSO-Stacking method are explained using the local interpretable model-agnostic explanations technique. Results show a negative correlation between the BCs indicators, that is, higher transportation insecurity associated with lower EHV ownership. Furthermore, BCs have higher future climate risk scores, diesel particulate matter levels, and PM2.5 in the air than non-BCs because of higher conventional vehicle ownership. These communities are at higher risk and can benefit from electrification, EV infrastructure, and EV policies to address environmental challenges.

Aslam, Zeeshan [ORNL]↗
DOE OSTI2026

When does global attention help: a unified empirical study on atomistic graph learning

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable the modeling of complex physics. While most recent GNNs combine more traditional message passing neural networks (MPNNs) layers to model short-range interactions with more advanced graph transformers (GTs) with global attention mechanisms to model long-range interactions, it is still unclear when global attention mechanisms provide real benefits over well-tuned MPNN layers due to inconsistent implementations, features, or hyperparameter tuning. We introduce the first unified, reproducible benchmarking framework–built on HydraGNN–that enables seamless switching among four controlled model classes: MPNN, MPNN with chemistry/topology encoders, GPS-style hybrids of MPNN with global attention, and fully fused localglobal models with encoders. Using seven diverse open-source datasets for benchmarking across regression and classification tasks, we systematically isolate the contributions of message passing, global attention, and encoder-based feature augmentation. Our study shows that encoder-augmented MPNNs form a robust baseline, while fused localglobal models yield the clearest benefits for properties governed by long-range interaction effects. We further quantify the accuracycompute trade-offs of attention, reporting its overhead in memory. Together, these results establish the first controlled evaluation of global attention in atomistic graph learning and provide a reproducible testbed for future model development.

Equivariant graph neural networks↗
DOE OSTI2026

Application of artificial intelligence methods in the international roughness index prediction of rigid and composite pavements: a systematic review

The International Roughness Index (IRI) is a widely adopted metric for quantifying pavement roughness, directly influencing vehicle safety, ride comfort, and overall roadway performance. In recent years, the use of Machine Learning (ML) models for IRI prediction has gained momentum, with the goal of improving the allocation of maintenance and rehabilitation resources by enabling accurate assessments of pavement conditions. Most prior reviews, however, have concentrated on flexible pavements, leaving a notable gap regarding rigid and composite pavements. To address this gap, the present study conducts a systematic review of Artificial Intelligence (AI) methods applied to IRI prediction for rigid and composite pavements. Literature published between 2004 and 2025 is synthesized to highlight prevailing trends, methodological contributions, and directions for future research. Particular attention is given to the types of models employed, the datasets used for training and validation, and the role of input variables and data-processing strategies. Across the included studies, ensemble learning methods (especially gradient boosting variants such as XGBoost), artificial neural networks, and hybrid architectures frequently achieved high predictive skill, with several models reporting test-set coefficients of determination approaching 0.9–0.96, indicating strong potential for capturing the influence of traffic, pavement structure, and climatic factors. Since these results are obtained from heterogeneous datasets and evaluation protocols, they are interpreted qualitatively rather than as strict cross-study rankings. Analysis of input variables revealed that pavement age and initial IRI were included in 91% (21 of 23) and 78% (18 of 23) of studies, respectively. Climatic variables such as the freezing index appeared in 57% (13 of 23), while traffic-related factors were considered in 65% (15 of 23). The findings underscore the importance of standardized, high-quality datasets, such as those from the Long-Term Pavement Performance (LTPP) program, along with data consistency, model interpretability, computational efficiency, and replicability in enhancing IRI prediction. Future research should focus on incorporating input variable selection techniques to identify the most influential predictors, thereby improving accuracy and robustness. Integrating these approaches with advanced non-linear data-driven models, coupled with robust hyperparameter optimization, holds considerable promise for strengthening the reliability of IRI prediction and supporting resilient pavement management strategies.

42 ENGINEERING↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

CUDO: closed-form universal dwell-time optimization for computer-controlled optical surfacing

Precision optical figuring demands fast and accurate dwell time optimization to reach nanometer- and sub-nanometer-level accuracy in next-generation optical systems. We introduce CUDO (closed-form universal dwell-time optimization), the first, to the best of our knowledge, unified closed-form analytical framework that supports both function-form and matrix-form dwell time models in computer-controlled optical surfacing (CCOS). In contrast to traditional methods, which rely on iterative optimization and hyperparameter tuning, our framework derives direct analytical solutions with no adjustable parameters. This approach unifies the solution principles of existing methods within a single mathematical model, delivering three key advantages: (1) accuracy on par with, or superior to, iterative solvers, (2) substantial reduction in computation time, and (3) numerical robustness. Comparative studies with prior art confirm that closed-form solutions achieve equivalent residual error while removing runtime bottlenecks. By simplifying the implementation and enabling real-time, scalable deployment, CUDO establishes a practical foundation for future deterministic fabrication of large-aperture and high-performance optics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multidimensional scaling informed by F -statistic: Visualizing grouped microbiome data with inference

Multidimensional scaling (MDS) is a widely used dimensionality reduction technique in microbial ecology data analysis that captures the multivariate structure of the data while preserving pairwise distances between samples. While improvements in MDS have enhanced the ability to reveal group-specific data patterns, these MDS-based methods require prior assumptions for inference, limiting their application in general microbiome analysis. Here, in this study, we introduce a new MDS-based ordination method, “F-informed MDS,” which configures the data distribution based on the F-statistic, the ratio of dispersion between groups sharing common and different characteristics. Using semisynthetic datasets, we demonstrate that the proposed method is robust to hyperparameter selection while maintaining statistical significance throughout the ordination process. Various quality metrics for evaluating dimensionality reduction confirm that F-informed MDS is comparable to state-of-the-art methods in preserving both local and global data structures. Its application to a diatom-associated bacterial community suggests the role of this new method in interpreting the community’s response to the host. Our approach offers a well-founded refinement of MDS that aligns with statistical test results, which can be beneficial for broader multidimensional data analyses in microbiology and ecology. This new visualization tool can be incorporated into standard microbiome data analyses.

Biological and medical sciences↗
DOE OSTI2025

Dataset for "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantification" Willard et al. (2025).

This data release provides all data and code used in the paper " "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantifications" Willard et al. (2025)" to model stream temperature, evaluate, and assess results. The associated manuscript explores the effect of different ensemble construction techniques across different common machine learning (ML) architectures for predictions in unmonitored basins. Modeling was done using long short-term memory (LSTM), gated recurrent unit (GRU), temporal convolution network (TCN), and extreme gradient boosting (XGBoost) models, and stream site coverage spans 1362 locations across the conterminous United States. The ensemble construction techniques investigated include ensemble by random weight initialization, differing hyperparameters, different random subsets of training data, different subselections of input features, different architectures, and Monte Carlo Dropout. The data is organized into these items items:Code repository and data for the paper " "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantifications" Willard et al. (2025).Code: stream_temp_ml_regionalization.zip contains the code repositoryData to run the code:- data_dir.zip -- contains all files that should be moved to the "DATA_DIR" variable defined in the "set_env_vars.sh" script in the code repository- metadata_dir.zip -- contains all files that should be moved to the "METADATA_DIR" variable defined in the "set_env_vars.sh" script in the code repositoryData produced by the code and used in the paper:- outputs_dir.zip - contains model output and results (outputs_dir/results), model weights (outputs_dir/models), and all other outputs used for the paper including feature importances.To cite this code, please use the following BibTeX or MLA entries:bibtex:@misc{willard2025streamensembles,author = {Jared Willard and Charuleka Varadharajan},title = {Dataset for "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantification"},year = {2024},doi = {10.15485/2527393},publisher = {ESS-DIVE Repository},url = {https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2527393}}MLA: Willard, Jared, et al. Dataset for "Machine Learning Ensembles Can Enhance Hydrologic Predictions and Uncertainty Quantification". 2025. ESS-DIVE Repository, doi:10.15485/2448016.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Predicting initial trans-membrane pressure across cycles in the ultrafiltration process using random forest

With growing freshwater scarcity, direct potable reuse (DPR) systems that reclaim wastewater for drinking are becoming increasingly important for sustainable water supply. Reliable operation requires minimizing downtime in ultrafiltration (UF) units, where membrane fouling leads to elevated trans-membrane pressure (TMP). This study develops data-driven regression models based on random forest (RF) and autoregressive (AR) approaches to forecast the initial TMP at the start of each UF filtration cycle in a pilot-scale DPR system. The RF model consistently outperforms baseline methods, including historical mean, last observation carried forward, and AR models, across multiple forecast horizons, achieving the lowest root mean square error. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent input variables across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is assessed for both direct and recursive RF modelling approaches. The proposed RF framework establishes a robust foundation for predictive monitoring and real-time optimization of UF operations, supporting sustainable and reliable water reuse.

direct potable reuse↗
DOE OSTI2024

Improved Subseasonal Forecasting of Extreme Polar Vortices Using Machine Learning

Our research was focused on forecasting the position and shape of the winter stratospheric polar vortex at a subseasonal timescale of 15 days in advance. To achieve this, we employed both statistical and neural network machine learning techniques. The analysis was performed on 42 winter seasons of reanalysis data provided by NASA giving us a total of 6,342 days of data. The state of the polar vortex for determined by using geometric moments to calculate the centroid latitude and the aspect ratio of an ellipse fit onto the vortex. Timeseries for thirty additional precursors were calculated to help improve the predictive capabilities of the algorithm. Feature importance of these precursors was performed using random forest to measure the predictive importance and the ideal number of precursors. Then, using the precursors identified as important, various statistical methods were tested for predictive accuracy with random forest and nearest neighbor performing the best. An echo state network, a type of recurrent neural network that features sparsely connected hidden layer and a reduced number of trainable parameters that allows for rapid training and testing, was also implemented for the forecasting problem. Hyperparameter tuning was performed for each methods using a subset of the training data. The algorithms were trained and tuned on the first 41 years of data, then tested for accuracy on the final year. In general, the centroid latitude of the polar vortex proved easier to predict than the aspect ratio across all algorithms. Random forest outperformed other statistical forecasting algorithms overall but struggled to predict extreme values. Forecasting from echo state network suggested a strong predictive capability past 15 days, but further work is required to fully realize the potential of recurrent neural network approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Rapid Optimization of Total Variation with Applications in Imaging, Additive Manufacturing, and Qualification

Total Variation optimization penalizes the gradient of a control variable or state. While this work focuses on image processing in particular, it has also found applications in inverse problems and topology optimization. In image processing, the goal is to maintain faithfulness to the original image while denoising and/or deblurring. Additionally, bilevel optimization over the spatially varying regularization weights can illuminate interfaces such as damage regions and other anomalies. We will address two fundamental challenges with TV-optimization: (i) the typical slow convergence of existing TV-optimization methods, and (ii) the selection of spatially varying TV parameters to promote interface detection. Additionally, we will apply such techniques to image data collected in additive manufacturing. In said context, stochasticity in build events induces flaws in the manufactured piece, compromising the integrity of said part. There is a critical need for in-situ monitoring to spot anomalies once they form, and in this setting we apply our total variation and hyperparameter solvers. We will develop a customized algorithm based on for extreme-scale TV-optimization that achieves super-linear or quadratic-convergence, a critical property for real-time, image-by-image analysis. A worst-case outcome is a preprocessing step that enhances image quality in-situ, specifically for out-of-focus and noisy images.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Theoretical and methodological challenges in hierarchical Bayesian inference for model-form uncertainty

This report describes challenges associated with the hierarchical Bayesian approach to inform model-form uncertainty (MFU) representations, which are parameterized modifications to a mathematical models’ governing equations to express uncertainty in form of the equations. To inform model-form uncertainties, hierarchical Bayesian inference is often employed. Here, the MFU parameters are distributed parametrically, and the hyperparameters of the parametric distribution are informed through Bayesian inference, with the aim of determining the MFU parameter distribution that best agrees with calibration data. In practice, however, we have found the hierarchical Bayesian approach falls short of this aim. We discuss theoretical and methodological challenges of the approach, and we present several numerical demonstrations of these challenges. To conclude, we suggest promising alternative approaches for future investigation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

User Manual - HydraGNN v5.0: Distributed Implementation of Multi-Tasking Graph Neural Networks

This document serves as the user manual for HydraGNN v5.0, a scalable graph neural network (GNN) architecture for simultaneous prediction of multiple target properties using multi-task learning (MTL). This version of HydraGNN has been developed primarily to support the development, training, and deployment of predictive graph-based deep learning (DL) models for atomistic materials modeling. HydraGNN is templated over 13 message-passing policies, including invariant models (GIN, PNA, PNAPlus, GAT, MFC, CGCNN, SAGE, SchNet, DimeNet) and equivariant models (EGNN, PNAEq, PAINN, MACE), and supports distributed training via distributed data parallelism (DDP), DeepSpeed, and Fully Sharded Data Parallelism (FSDP) on leadership-class supercomputers. Although HydraGNN can be applied to problems beyond atomistic materials modeling, its current use is confined to homogeneous graphs. Additional capabilities include machine-learned interatomic potentials with energy-conserving forces, General, Powerful, and Scalable Graph Transformer (GraphGPS) global attention, periodic boundary conditions, hyperparameter optimization, mixed-precision training, and uncertainty quantification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Machine-learning based approach to examine ecological processes influencing the diversity of riverine dissolved organic matter composition

Dissolved organic matter (DOM) assemblages in freshwater rivers are formed from mixtures of simple to complex compounds that are highly variable across time and space. These mixtures largely form due to the environmental heterogeneity of river networks and the contribution of diverse allochthonous and autochthonous DOM sources. Most studies are, however, confined to local and regional scales, which precludes an understanding of how these mixtures arise at large, e.g., continental, spatial scales. The processes contributing to these mixtures are also difficult to study because of the complex interactions between various environmental factors and DOM. Here we propose the use of machine learning (ML) approaches to identify ecological processes contributing toward mixtures of DOM at a continental-scale. We related a dataset that characterized the molecular composition of DOM from river water and sediment with Fourier-transform ion cyclotron resonance mass spectrometry to explanatory physicochemical variables such as nutrient concentrations and stable water isotopes ( 2 H and 18 O). Using unsupervised ML, distinctive clusters for sediment and water samples were identified, with unique molecular compositions influenced by environmental factors like terrestrial input and microbial activity. Sediment clusters showed a higher proportion of protein-like and unclassified compounds than water clusters, while water clusters exhibited a more diversified chemical composition. We then applied a supervised ML approach, involving a two-stage use of SHapley Additive exPlanations (SHAP) values. In the first stage, SHAP values were obtained and used to identify key physicochemical variables. These parameters were employed to train models using both the default and subsequently tuned hyperparameters of the Histogram-based Gradient Boosting (HGB) algorithm. The supervised ML approach, using HGB and SHAP values, highlighted complex relationships between environmental factors and DOM diversity, in particular the existence of dams upstream, precipitation events, and other watershed characteristics were important in predicting higher chemical diversity in DOM. Our data-driven approach can now be used more generally to reveal the interplay between physical, chemical, and biological factors in determining the diversity of DOM in other ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Contrastive Machine Learning with Gamma Spectroscopy Data Augmentations for Detecting Shielded Radiological Material Transfers

Data analysis techniques can be powerful tools for rapidly analyzing data and extracting information that can be used in a latent space for categorizing observations between classes of data. Machine learning models that exploit learned data relationships can address a variety of nuclear nonproliferation challenges like the detection and tracking of shielded radiological material transfers. The high resource cost of manually labeling radiation spectra is a hindrance to the rapid analysis of data collected from persistent monitoring and to the adoption of supervised machine learning methods that require large volumes of curated training data. Instead, contrastive self-supervised learning on unlabeled spectra can enhance models that are built on limited labeled radiation datasets. This work demonstrates that contrastive machine learning is an effective technique for leveraging unlabeled data in detecting and characterizing nuclear material transfers demonstrated on radiation measurements collected at an Oak Ridge National Laboratory testbed, where sodium iodide detectors measure gamma radiation emitted by material transfers between the High Flux Isotope Reactor and the Radiochemical Engineering Development Center. Label-invariant data augmentations tailored for gamma radiation detection physics are used on unlabeled spectra to contrastively train an encoder, learning a complex, embedded state space with self-supervision. A linear classifier is then trained on a limited set of labeled data to distinguish transfer spectra between byproducts and tracked nuclear material using representations from the contrastively trained encoder. The optimized hyperparameter model achieves a balanced accuracy score of 80.30%. Any given model—that is, a trained encoder and classifier—shows preferential treatment for specific subclasses of transfer types. Regardless of the classifier complexity, a supervised classifier using contrastively trained representations achieves higher accuracy than using spectra when trained and tested on limited labeled data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Recent Progress on Surface Water Quality Models Utilizing Machine Learning Techniques

Surface waterbodies are heavily exposed to pollutants caused by natural disasters and human activities. Empowering sensor technologies in water quality monitoring, sufficient measurements have become available to develop machine learning (ML) models. Numerous ML models have quickly been adopted to predict water quality indicators in various surface waterbodies. This paper reviews 78 recent articles from 2022 to October 2024, categorizing water quality models utilizing ML into three groups: Point-to-Point (P2P), which estimates the current target value based on other measurements at the same time point; Sequence-to-Point (S2P), which utilizes previous time series data to predict the target value at one time point ahead; and Sequence-to-Sequence (S2S), which uses previous time series data to forecast sequential target values in the future. The ML models used in each group are classified and compared according to water quality indicators, data availability, and model performance. Widely used strategies for improving performance, including feature engineering, hyperparameter tuning, and transfer learning, are recognized and described to enhance model effectiveness. The interpretability limitations of ML applications are discussed. This review provides a perspective on emerging ML for surface water quality models.

machine learning (ML)↗