Real-Time Canister Welding Health Monitoring and Prediction System for Spent Fuel Dry Storage
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99 GENERAL AND MISCELLANEOUS↗
SEARCH · Engineering Papers
Results for “Support vector machines”
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Decoding substrate specificity determining factors in glycosyltransferase-B enzymes – insights from machine learning models
Substrate specificity is an essential characteristic of any enzyme's function and an understanding of the factors that determine this specificity is crucial for enzyme engineering. Unlike the structure of an enzyme which is directly impacted by its sequence, substrate specificity as an enzyme attribute involves a rather indirect relationship with sequence as it also depends on structural aspects that dictate substrate accessibility and active site dynamics. In this study, we explore the performance of classifier-based machine learning models trained on curated sequence and structural data for a class of glycosyltransferases (GTs), namely GT-Bs, to understand their substrate specificity determining factors. GTs enable the transfer of sugar moieties to other biomolecules such as oligosaccharides or proteins and are found in all kingdoms of life. In plants, GTs participate in the biosynthesis of plant cell wall biopolymers (e.g.: hemicelluloses and pectins) and are an integral part of the enzymatic machinery that enables the storage of carbon and energy as plant biomass. To elucidate the substrate specificity of uncharacterized GT-Bs, we constructed multi-label machine learning models (Support Vector Classifier, K-Nearest Neighbors, Gaussian Naïve-Bayes, Random Forest) that incorporate both sequence and structural features. These models achieve good predictive accuracies on test datasets. However, despite our use of structural information, we highlight that there is further scope for improvement in training these models to draw interpretable relationships between sequence, structure and substrate specificity determining motifs in GT-Bs.
97 MATHEMATICS AND COMPUTING↗
A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation
Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.
Sagar, Md. Samiul [The University of Alabama (UA)]↗
In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach
In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo toxicity based on 50% lethal dose to rats (LD 50 ). An initial set of 4885 molecular descriptors was generated and applied to build Support Vector Regression (SVR) models. The best two SVR models, SVR_A and SVR_B, were selected to build an Ensemble Model by means of Multiple Linear Regression (MLR). The obtained Ensemble Model showed improved performance over the base SVR models in the training set (R 2 = 0.88), validation set (R 2 = 0.95), and true external test set (R 2 = 0.92). The models were also internally validated by 5-fold cross-validation and Y-scrambling experiments, showing that the models have high levels of goodness-of-fit, robustness and predictivity. The contribution of descriptors to the toxicity in the models was assessed using the Accumulated Local Effect (ALE) technique. The proposed approach provides an important tool to assess toxicity of nitroaromatic compounds, based on the ensemble QSAR model and the structural relationship to toxicity by analyzed contribution of the involved descriptors.
54 ENVIRONMENTAL SCIENCES↗
Stream Temperature Predictions for River Basin Management in the Pacific Northwest and Mid-Atlantic Regions Using Machine Learning
Stream temperature (Ts) is an important water quality parameter that affects ecosystem health and human water use for beneficial purposes. Accurate Ts predictions at different spatial and temporal scales can inform water management decisions that account for the effects of changing climate and extreme events. In particular, widespread predictions of Ts in unmonitored stream reaches can enable decision makers to be responsive to changes caused by unforeseen disturbances. In this study, we demonstrate the use of classical machine learning (ML) models, support vector regression and gradient boosted trees (XGBoost), for monthly Ts predictions in 78 pristine and human-impacted catchments of the Mid-Atlantic and Pacific Northwest hydrologic regions spanning different geologies, climate, and land use. The ML models were trained using long-term monitoring data from 1980–2020 for three scenarios: (1) temporal predictions at a single site, (2) temporal predictions for multiple sites within a region, and (3) spatiotemporal predictions in unmonitored basins (PUB). In the first two scenarios, the ML models predicted Ts with median root mean squared errors (RMSE) of 0.69–0.84 °C and 0.92–1.02 °C across different model types for the temporal predictions at single and multiple sites respectively. For the PUB scenario, we used a bootstrap aggregation approach using models trained with different subsets of data, for which an ensemble XGBoost implementation outperformed all other modeling configurations (median RMSE 0.62 °C).The ML models improved median monthly Ts estimates compared to baseline statistical multi-linear regression models by 15–48% depending on the site and scenario. Air temperature was found to be the primary driver of monthly Ts for all sites, with secondary influence of month of the year (seasonality) and solar radiation, while discharge was a significant predictor at only 10 sites. The predictive performance of the ML models was robust to configuration changes in model setup and inputs, but was influenced by the distance to the nearest dam with RMSE <1 °C at sites situated greater than 16 and 44 km from a dam for the temporal single site and regional scenarios, and over 1.4 km from a dam for the PUB scenario. Our results show that classical ML models with solely meteorological inputs can be used for spatial and temporal predictions of monthly Ts in pristine and managed basins with reasonable (<1 °C) accuracy for most locations.
54 ENVIRONMENTAL SCIENCES↗
Landsat 8 monitoring of multi-depth suspended sediment concentrations in Lake Erie’s Maumee River using machine learning
Satellite remote sensing has been widely used to map suspended sediment concentration (SSC) in waterbodies. However, due to the complexity of sediment-water interactions, it has been difficult to derive linear and non-linear regression equations to reliably predict SSC, especially when trying to estimate depth of integrated sediment. Herein, this study uses Landsat 8 OLI (Operational Land Imager) sensor to map SSC within the Maumee River in Ohio, USA, at multiple depth intervals (15, 61, 91, and 182 cm). Simple linear least squares regression (LLSR), and three common machine learning models: random forest (RF), support vector regression (SVR), and model averaged neural network (MANN) were used to estimate SSC at the depth intervals. All machine learning models significantly outperformed LLSR while RF performed the best. In both RF and MANN, R2 (coefficient of determination) increases with depth with a maximum R2 of 0.89 and 0.83, respectively, at a depth of 0–182 cm. The results show that machine learning models can implement nonlinear relationships that produce better predictions than traditional linear regression methods in estimating depth integrated SSC, especially when samples are limited.
47 OTHER INSTRUMENTATION↗
Applying Machine‐Learning Methods to Laser Acceleration of Protons: Lessons Learned From Synthetic Data
ABSTRACT In this study, we consider three different machine‐learning methods—a three‐hidden‐layer neural network, support vector regression, and Gaussian process regression—and compare how well they can learn from a synthetic data set for proton acceleration in the Target Normal Sheath Acceleration regime. The synthetic data set was generated from a previously published theoretical model by Fuchs et al. 2005 that we modified. Once trained, these machine‐learning methods can assist with efforts to maximize the peak proton energy, or with the more general problem of configuring the laser system to produce a proton energy spectrum with desired characteristics. In our study, we focus on both the accuracy of the machine‐learning methods and the performance on one GPU including memory consumption. Although it is arguably the least sophisticated machine‐learning model we considered, support vector regression performed very well in our tests.
Desai, Ronak↗
A Comparison of Machine Learning Methods for Frequency Nadir Estimation in Power Systems: Preprint
An increasing penetration level of inverter-based renewable energy resources changes the inertia of power systems, posing challenges for maintaining the desired system frequency stability. An accurate frequency nadir estimation is crucial for power system operators to prepare preventive actions against large frequency excursions. In this paper, five machine learning methods - linear regression, gradient boosting, support vector regression, an artificial neural network, and XGBoost - are applied to two different sets of preprocess data for the prediction of the frequency nadir in the Western Electricity Coordinating Council 240-bus system with high renewable penetration levels. The training and testing data sets are collected by extensive generation scheduling simulations on the Multi-timescale Integrated Dynamic and Scheduling (MIDAS) toolbox. Numerical results show that all five machine learning methods can achieve high performance accuracy for power system nadir frequency estimation. Among them, the gradient boosting and the XGBoost are clear winners by providing the best prediction accuracy.
data driven↗
A Comparison of Machine Learning Methods for Frequency Nadir Estimation in Power Systems
An increasing penetration level of inverter-based renewable energy resources changes the inertia of power systems, posing challenges for maintaining the desired system frequency stability. An accurate frequency nadir estimation is crucial for power system operators to prepare preventive actions against large frequency excursions. In this paper, five machine learning methods - linear regression, gradient boosting, support vector regression, an artificial neural network, and XGBoost - are applied to two different datasets, i.e., 1) the unit generation dataset and 2) the system total inertia and headroom dataset, for the prediction of the frequency nadir. The training and testing datasets are generated through extensive generation scheduling simulations using Multi-timescale Integrated Dynamic and Scheduling (MI-DAS) toolbox on the Western Electricity Coordinating Council 240-bus system with high renewable penetration levels. Numerical results show that all five machine learning methods perform well in predicting the nadir frequency of the system. Among them, the gradient boosting and the XGBoost are clear winners yielding the best prediction accuracy in terms of four evaluation metrics.
data driven↗
Explaining System-Level Prognostics with Established Machine Learning Methods
System-level prognostics is crucial for ensuring reliability and enabling predictive maintenance in complex systems with interconnected components. This study presents a framework that integrates data-driven methods to predict the remaining useful life (RUL) of a subsystem under multiple and concurrent faults within a nuclear power plant system with explainable artificial intelligence (XAI). A nuclear power plant (NPP) operation was simulated to model the degradation behavior of NPP components, and four machine learning models—Gradient Boosting Regressor (GBR), Support Vector Regressor (SVR), Fully Connected Neural Network (FCNN), and Long Short-Term Memory (LSTM)—were evaluated for prognostics with a novel system RUL parameter. The LSTM model demonstrated potential superior repeatability, while SHAP (SHapley Additive exPlanations) for explainability provided consistent and trustworthy global explanations. In contrast, LIME (Local Interpretable Model-agnostic Explanations) offered localized interpretability but showed reduced stability for sequential data. Key findings include the interplay between component-level degradation and system-wide performance, with LSTM effectively capturing these dynamics through sequence-level predictions. The XAI techniques enhanced transparency by identifying critical features influencing model predictions and aligning with domain knowledge. Furthermore, this framework has significant implications for improving trust and understanding in predictive maintenance, particularly in safety-critical industries like nuclear energy.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Using Machine Learning to Predict Cloud Turbulent Entrainment–Mixing Processes
Different turbulent entrainment–mixing mechanisms between clouds and environment are essential to cloud–related processes; however, accurate representation of entrainment–mixing in weather/climate models still poses a challenge. This study exploits the use of machine learning (ML) to address this challenge. Four ML (Light Gradient Boosting Machine [LGB], eXtreme Gradient Boosting, Random Forest, and Support Vector Regression) are examined and compared. It is found that LGB performs best, and thus is selected to understand the impact of entrainment–mixing on microphysics using simulation data from Explicit Mixing Parcel Model. Compared with traditional parameterizations, the trained LGB provides more accurate microphysical properties (number concentration and cloud droplet spectral dispersion). The partial dependences of predicted microphysics on features exhibit a strong alignment with physical mechanisms and expectations, as determined by the interpreting method, thus overcoming the limitations of the “black box” scheme. The underlying mechanisms are that the smaller number concentration and larger spectral dispersion correspond to more inhomogeneous entrainment–mixing. Specifically, number concentration after entrainment–mixing is positively correlated with adiabatic number concentration and liquid water content affected by entrainment–mixing, and inversely correlated with adiabatic volume mean radius. Spectral dispersion after entrainment–mixing is negatively correlated with liquid water content affected by entrainment–mixing, turbulent dissipation rate and relative humidity of entrained air. Sensitivity analysis further suggests that number concentration is mainly determined by cloud microphysical properties whereas spectral dispersion is influenced by both cloud microphysical properties and environmental variables. The results indicate that the LGB scheme has the potential to enhance the representation of entrainment–mixing in weather/climate models.
54 ENVIRONMENTAL SCIENCES↗
Machine learning-based ethylene concentration estimation, real-time optimization and feedback control of an experimental electrochemical reactor
With the increase in electricity supply from clean energy sources, electrochemical reduction of carbon dioxide (CO 2 ) has received increasing attention as an alternative source of carbon-based fuels. As CO 2 reduction is becoming a stronger alternative for the clean production of chemicals, the need to model, optimize and control the electrochemical reduction of the CO 2 process becomes inevitable. However, on one hand, a first-principles model to represent the electrochemical CO 2 reduction has not been fully developed yet because of the complexity of its reaction mechanism, which makes it challenging to define a precise state-space model for the control system. On the other hand, the unavailability of efficient concentration measurement sensors continues to challenge our ability to develop feedback control systems. Gas chromatography (GC) is the most common equipment for monitoring the gas product composition, but it requires a period of time to analyze the sample, which means that GC can provide only delayed measurements during the operation. Moreover, the electrochemical CO 2 reduction process is catalyzed by a fast-deactivating copper catalyst and undergoes a selectivity shift from the product-of-interest at the later stages of experiments, which can pose a challenge for conventional control methods. To this end, machine learning (ML) techniques provide a potential approach to overcome those difficulties due to their demonstrated ability to capture the dynamic behavior of a chemical process from data. Motivated by the above considerations, we propose a machine learning-based modeling methodology that integrates support vector regression and first-principles modeling to capture the dynamic behavior of an experimental electrochemical reactor; this model, together with limited gas chromatography measurements, is employed to predict the evolution of gas-phase ethylene concentration. The model prediction is directly used in a proportional-integral (PI) controller that manipulates the applied potential to regulate the gas-phase ethylene concentration at energy-optimal set-point values computed by a real-time process optimizer (RTO). Specifically, the RTO calculates the operation set-point by solving an optimization problem to maximize the economic benefit of the reactor. Finally, suitable compensation methods are introduced to further account for the experimental uncertainties and handle catalyst deactivation. The proposed modeling, optimization, and control approaches are the first demonstration of active control for a CO 2 electrolyzer and contribute to the automation and scale-up efforts for electrified manufacturing of fuels and chemicals starting from CO 2 .
42 ENGINEERING↗
Machine Learning with Gradient-Based Optimization of Nuclear Waste Vitrification with Uncertainties and Constraints
Gekko is an optimization suite in Python that solves optimization problems involving mixed-integer, nonlinear, and differential equations. The purpose of this study is to integrate common Machine Learning (ML) algorithms such as Gaussian Process Regression (GPR), support vector regression (SVR), and artificial neural network (ANN) models into Gekko to solve data based optimization problems. Uncertainty quantification (UQ) is used alongside ML for better decision making. These methods include ensemble methods, model-specific methods, conformal predictions, and the delta method. An optimization problem involving nuclear waste vitrification is presented to demonstrate the benefit of ML in this field. ML models are compared against the current partial quadratic mixture (PQM) model in an optimization problem in Gekko. GPR with conformal uncertainty was chosen as the best substitute model as it had a lower mean squared error of 0.0025 compared to 0.018 and more confidently predicted a higher waste loading of 37.5 wt% compared to 34 wt%. The example problem shows that these tools can be used in similar industry settings where easier use and better performance is needed over classical approaches. Future works with these tools include expanding them with other regression models and UQ methods, and exploration into other optimization problems or dynamic control.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Decayheatml
This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.
Retamales, Mauricio Eduardo Tano [Idaho National L↗
Evapotranspiration partitioning estimates from 8 methods from 47 NEON sites, 2019-2021
This dataset provides daily estimates of evapotranspiration (ET) and the transpiration-to-evapotranspiration ratio (T/ET) across 47 terrestrial National Ecological Observatory Network (NEON) sites spanning diverse environmental and biome conditions in the United States across three years of data (2019-2021). Daily ET is reported in both energy units (MJ m⁻² day⁻¹) and equivalent water depth (mm day⁻¹), assuming a constant latent heat of vaporization of 2.45 MJ/kg. The primary method uses a hybrid recurrent neural network–Penman–Monteith framework (RNN-PM), which integrates physically based surface energy balance constraints with data-driven learning to partition ET into transpiration and evaporation components. Model inputs include in situ meteorological observations (air temperature, vapor pressure deficit, wind speed, and radiation) combined with satellite-derived land surface temperature, leaf area index, and soil moisture. For benchmarking and uncertainty assessment, T/ET estimates from seven additional models are included: Priestley-Taylor Jet Propulsion Laboratory (PT-JPL), Penman-Monteith (P-M), Two-Source Energy Balance (TSEB), Support Vector Regression (SVR), and Categorical Boosting (CatBoost), among others—spanning empirical, machine-learning, and process-based approaches (see methods section or linked publication for detailed descriptions). Data Package Contents: The dataset a csv files containing daily ET and T/ET estimates for each site and model, along with associated metadata files these variables. Data can be accessed using common spreadsheet software (e.g., Microsoft Excel, LibreOffice) or programming environments such as R or Python. Together, these data support cross-site comparisons of ecosystem water use, evaluation of ET partitioning methods, and development of improved land–atmosphere exchange models.
EARTH SCIENCE > ATMOSPHERE↗
Machine-Learning-Driven, Site-Specific Weather Forecasting for Grid-Interactive Efficient Buildings: Preprint
Emerging grid-interactive efficient buildings (GEBs) have great potential to provide much-needed demand flexibility to electric grids while fulfilling their own control targets by co-optimizing smart appliances, solar photovoltaics, electric vehicles, and energy storage at buildings. To enable the optimal operation of GEBs, site-specific weather information—such as temperature, solar irradiance, relative humidity, and wind speed—is crucial; however, this information is generally unavailable or expensive to obtain. This paper develops advanced machine learning methods to provide precise weather forecasts for individual building sites using readily available weather station data. Support vector regression and artificial neural networks have been employed to learn the spatiotemporal correlations between the weather conditions at nearby weather stations and the individual building site. The proposed site-specific weather forecasting methods have been validated using 1-year actual weather measurement data collected in the Denver metro area. Results show that the developed machine-learning-driven methods can accurately forecast the temperature at the target building site 1 hour ahead with mean absolute error less than 0.72°C and a 48% improvement over the persistence method. Site-specific weather forecasts will improve the understanding of the microclimate effect and its impact on building energy consumption. This information will drive efficiency upgrades and adjustments of building control strategies to improve energy savings and increase flexibility in building loads.
30 DIRECT ENERGY CONVERSION↗
Comparative Analysis of Machine Learning Models for Day-Ahead Photovoltaic Power Production Forecasting
A main challenge for integrating the intermittent photovoltaic (PV) power generation remains the accuracy of day-ahead forecasts and the establishment of robust performing methods. The purpose of this work is to address these technological challenges by evaluating the day-ahead PV production forecasting performance of different machine learning models under different supervised learning regimes and minimal input features. Specifically, the day-ahead forecasting capability of Bayesian neural network (BNN), support vector regression (SVR), and regression tree (RT) models was investigated by employing the same dataset for training and performance verification, thus enabling a valid comparison. The training regime analysis demonstrated that the performance of the investigated models was strongly dependent on the timeframe of the train set, training data sequence, and application of irradiance condition filters. Furthermore, accurate results were obtained utilizing only the measured power output and other calculated parameters for training. Consequently, useful information is provided for establishing a robust day-ahead forecasting methodology that utilizes calculated input parameters and an optimal supervised learning approach. Finally, the obtained results demonstrated that the optimally constructed BNN outperformed all other machine learning models achieving forecasting accuracies lower than 5%.
14 SOLAR ENERGY↗
Machine learning and deep learning for mineralogy interpretation and CO 2 saturation estimation in geological carbon Storage: A case study in the Illinois Basin
Carbon capture and storage (CCS) is a promising approach to simultaneously maintaining energy security and reducing carbon dioxide (CO 2 ) emissions under the current energy portfolio that is dominated by fossil fuel energy. Pre-injection formation characterization and post-injection CO 2 monitoring are two critical tasks to guarantee storage efficiency in CCS. The CCS projects in the Illinois Basin, the first large-scale CO 2 injection into saline aquifers in the United States, employed conventional and the latest pulsed neutron logging (PNL) tools for mineralogy interpretation and CO 2 saturation estimation, which provide valuable references for future CCS projects. Because of the inherent fuzziness of petrophysical measurements and complex subsurface heterogeneity, interpreting well-logging data is time-consuming, and its accuracy can be user-biased. In recent years, data-driven methods have been widely used to capture the non-linear patterns between input features and interpretation results. This work applied and evaluated four commonly used machine learning (ML) models, including ridge regression (RR), random forest (RF), gradient boosting regression (GBR), support vector regression (SVR), and one deep learning (DL) model, the artificial neural network (ANN). We optimized the hyperparameters of the four ML models and the DL model using the simulated annealing algorithm and the grid search strategy, respectively. The input features of the mineralogy interpretation models were eleven conventional well-logging parameters, and the label data (i.e., ground truth) were the porosity and volumetric fractions of six minerals, including quartz, feldspar, dolomite, calcite, clay, and iron minerals. The results demonstrated that the GBR and RF models were superior in predicting volumetric fractions of minerals and porosity; label data with low coefficient of variation (CV) values tended to yield better performance. For CO 2 saturation estimation, the RF was the best-performing model, followed by SVR, ANN, GBR, and RR. Furthermore, we conducted feature importance ranking using the permutation importance algorithm and found that the formation sigma and well pressure were the most important features in this study. In conclusion, the study of CCS projects in the Illinois Basin bridges the gap between the limited knowledge and understanding of geological carbon storage and the increasing demand for reliable, cost-effective, and sustainable energy solutions.
58 GEOSCIENCES↗