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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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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Photometric redshift-aided classification using ensemble learning

We present SHEEP, a new machine learning approach to the classic problem of astronomical source classification, which combines the outputs from the XGBoost, LightGBM, and CatBoost learning algorithms to create stronger classifiers. A novel step in our pipeline is that prior to performing the classification, SHEEP first estimates photometric redshifts, which are then placed into the data set as an additional feature for classification model training; this results in significant improvements in the subsequent classification performance. SHEEP contains two distinct classification methodologies: (i) Multi-class and (ii) one versus all with correction by a meta-learner. We demonstrate the performance of SHEEP for the classification of stars, galaxies, and quasars using a data set composed of SDSS and WISE photometry of 3.5 million astronomical sources. The resulting F1 -scores are as follows: 0.992 for galaxies; 0.967 for quasars; and 0.985 for stars. In terms of the F1-scores for the three classes, SHEEP is found to outperform a recent RandomForest-based classification approach using an essentially identical data set. Our methodology also facilitates model and data set explainability via feature importances; it also allows the selection of sources whose uncertain classifications may make them interesting sources for follow-up observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The ASHRAE Great Energy Predictor III competition: Overview and results

In late 2019, ASHRAE hosted the Great Energy Predictor III (GEPIII) machine learning competition on the Kaggle platform. This launch marked the third energy prediction competition from ASHRAE and the first since the mid-1990s. In this updated version, the competitors were provided with over 20 million points of training data from 2,380 energy meters collected for 1,448 buildings from 16 sources. This competition’s overall objective was to find the most accurate modeling solutions for the prediction of over 41 million private and public test data points. Furthermore, the competition had 4,370 participants, split across 3,614 teams from 94 countries who submitted 39,403 predictions. In addition to the top five winning workflows, the competitors publicly shared 415 reproducible online machine learning workflow examples (notebooks), including over 40 additional, full solutions. This paper gives a high-level overview of the competition preparation and dataset, competitors and their discussions, machine learning workflows and models generated, winners and their submissions, discussion of lessons learned, and competition outputs and next steps. The most popular and accurate machine learning workflows used large ensembles of mostly gradient boosting tree models, such as LightGBM. Similar to the first predictor competition, preprocessing of the data sets emerged as a key differentiator.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Machine learning visualization tool for exploring parameterized hydrodynamics

We are interested in the computational study of shock hydrodynamics, i.e. problems involving compressible solids, liquids, and gases that undergo large deformation. These problems are dynamic and nonlinear and can exhibit complex instabilities. Due to advances in high performance computing it is possible to parameterize a hydrodynamic problem and perform a computational study yielding $\mathscr{O} (TB)$ of simulation state data. We present an interactive machine learning tool that can be used to compress, browse, and interpolate these large simulation datasets. This tool allows computational scientists and researchers to quickly visualize 'what-if' situations, perform sensitivity analyses, and optimize complex hydrodynamic experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Autodifferentiable Ensemble Kalman Filters

Data assimilation is concerned with sequentially estimating a temporally evolving state. This task, which arises in a wide range of scientific and engineering applications, is particularly challenging when the state is high-dimensional and the state-space dynamics are unknown. This paper introduces a machine learning framework for learning dynamical systems in data assimilation. Here, our auto-differentiable ensemble Kalman filters (AD-EnKFs) blend ensemble Kalman filters for state recovery with machine learning tools for learning the dynamics. In doing so, AD-EnKFs leverage the ability of ensemble Kalman filters to scale to high-dimensional states and the power of automatic differentiation to train high-dimensional surrogate models for the dynamics. Numerical results using the Lorenz-96 model show that AD-EnKFs outperform existing methods that use expectation-maximization or particle filters to merge data assimilation and machine learning. In addition, AD-EnKFs are easy to implement and require minimal tuning.

autodifferentiation↗
DOE OSTI2020

Machine Learning-Based Prediction of Distribution Network Voltage and Sensor Allocation

Increasing penetration of fast-varying energy resources may negatively affect power systems' operation. At the same time, sensor deployment throughout distribution networks improves system awareness and enables the development of new and advanced voltage control solutions. Such control techniques rely on accurate prediction in anticipation to voltage violation scenarios. This paper analyzes various approaches for voltage prediction in a distribution system; it is shown that combining multiple techniques into a single regressor improves its predictive power. Moreover, a two-step regressor is proposed, where initial predictions based on a global regressor are refined by local regressors; in this case, prediction errors decrease significantly. Additionally, a clustering approach is employed for performing sensor allocation, so that only the most influential buses are selected for monitoring without diminishing prediction accuracy.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Machine Learning-Based Prediction of Distribution Network Voltage and Sensors Allocation: Preprint

Increasing penetration of fast-varying energy resources may negatively affect power systems' operation. At the same time, sensor deployment throughout distribution networks improves system awareness and enables the development of new and advanced voltage control solutions. Such control techniques rely on accurate prediction in anticipation to voltage violation scenarios. This paper analyzes various approaches for voltage prediction in a distribution system; it is shown that combining multiple techniques into a single regressor improves its predictive power. Moreover, a two-step regressor is proposed, where initial predictions based on a global regressor are refined by local regressors; in this case, prediction errors decrease significantly. Additionally, a clustering approach is employed for performing sensor allocation, so that only the most influential buses are selected for monitoring without diminishing prediction accuracy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Machine Learning-Based Prediction of Distribution Network Voltage and Sensor Allocation

Increasing penetration levels of fast-varying energy resources might negatively affect power system operation. At the same time, sensor deployment throughout distribution networks improves system awareness and enables the development of new and advanced voltage control solutions. Such control techniques rely on accurate prediction in anticipation of voltage violation scenarios. This paper analyzes various approaches to voltage prediction in a distribution system, and it is shown that combining multiple techniques into a single regressor improves its predictive power. Moreover, a two-step regressor is proposed in which initial predictions based on a global regressor are refined by local regressors; in this case, prediction errors decrease significantly. Additionally, a clustering approach is employed to perform sensor allocation so that only the most influential buses are selected for monitoring without diminishing prediction accuracy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
DOE OSTI2023

Predicting Biomass Yields of Advanced Switchgrass Cultivars for Bioenergy and Ecosystem Services Using Machine Learning

The production of advanced perennial bioenergy crops within marginal areas of the agricultural landscape is gaining interest due to its potential to sustainably produce feedstocks for biofuels and bioproducts while also improving the sustainability and resilience of commodity crop production. However, predicting the biomass yields of this production system is challenging because marginal areas are often relatively small and spread around agricultural fields and are typically associated with various abiotic conditions that limit crop production. Machine learning (ML) offers a viable solution as a biomass yield prediction tool because it is suited to predicting relationships with complex functional associations. The objectives of this study were to (1) evaluate the accuracy of commonly applied ML algorithms in agricultural applications for predicting the biomass yields of advanced switchgrass cultivars for bioenergy and ecosystem services and (2) determine the most important biomass yield predictors. Datasets on biomass yield, weather, land marginality, soil properties, and agronomic management were generated from three field study sites in two U.S. Midwest states (Illinois and Iowa) over three growing seasons. The ML algorithms evaluated in the study included random forests (RFs), gradient boosting machines (GBMs), artificial neural networks (ANNs), K-neighbors regressor (KNR), AdaBoost regressor (ABR), and partial least squares regression (PLSR). Coefficient of determination (R 2 ) and mean absolute error (MAE) were used to evaluate the predictive accuracy of the tested algorithms. Results showed that the ensemble methods, RF (R 2 = 0.86, MAE = 0.62 Mg/ha), GBM (R 2 = 0.88, MAE = 0.57 Mg/ha), and GBM (R 2 = 0.78, MAE = 0.66 Mg/ha), were the most accurate in predicting biomass yields of the Independence, Liberty, and Shawnee switchgrass cultivars, respectively. This is in agreement with similar studies that apply ML to multi-feature problems where traditional statistical methods are less applicable and datasets used were considered to be relatively small for ANNs. Consistent with previous studies on switchgrass, the most important predictors of biomass yield included average annual temperature, average growing season temperature, sum of the growing season precipitation, field slope, and elevation. This study helps pave the way for applying ML as a management tool for alternative bioenergy landscapes where understanding agronomic and environmental performance of a multifunctional cropping system seasonally and interannually at the sub-field scale is critical.

09 BIOMASS FUELS↗
DOE OSTI2022

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↗
DOE OSTI2025

Evaluating Probabilistic Deep Learning Methods for Uncertainty Quantification of Precipitation Bias Correction

Climate models often exhibit biases in their precipitation predictions, particularly underestimating high-intensity events and overestimating low precipitation. Deep learning approaches offer promising solutions, but their epistemic uncertainty associated with a deep learning–based bias correction method has not previously been quantified for reliable downstream climate impact studies. While methods for capturing the epistemic uncertainty in deep learning frameworks exist, there is currently no consensus on the best method. In this work, we compare three uncertainty quantification (UQ) methods—Deep Ensembles (DEns), Monte Carlo Dropout (MCD), and Flipout—by assessing the reliability of their uncertainty estimates using standard measures such as sharpness and calibration. These UQ methods are applied to an existing deep learning precipitation bias correction model known as UFNet: a coupled U-Net and fully connected neural network. The methods utilized to assess the models’ uncertainties are 1) calibration, which ensures that the expected probabilities of the model align with reality and 2) sharpness, which is a measure of the precision of the model’s probabilistic predictions. Of the three UQ methods evaluated, the DEns and MCD methods demonstrated the best-calibrated performance (expected calibration error of 0.36 and 0.35, respectively), compared to Flipout (0.58). In contrast, Flipout had the sharpest predictions and the highest metric performance in bias correcting precipitation—especially for higher-order moments such as kurtosis with a spatial correlation of 72% compared to 32% and 55% spatial correlation for DEns and MCD, respectively. Of the three UQ methods, MCD was found to be the most suitable method for UQ purposes based on its calibration, sharpness, and computational requirements.

Bayesian methods↗
DOE OSTI2025

A segmented approach to modeling building height: Delineating high-rise and low-rise buildings for enhanced height estimation

Understanding building height is imperative to the overall study of energy efficiency, population distribution, urban morphologies, emergency response, among others. Currently, existing approaches for modeling building height at scale are hindered by two pervasive issues. First, there is no consistent approach to quantify what a high-rise building is at a macro scale, leaving researchers unable to accurately compare results across geographies and domains. Second, high-rise buildings represent a small fraction of the built environment, implying data imbalance challenges that negatively affect current approaches. This is a problem of practical relevance since information on high-rise buildings is important for studies on urban heat islands, population dynamics, and pollution dispersion. Here, we introduce a novel approach to map building height which first identifies two distinct distributions within the built environment, with one being composed of low-rise buildings and one composed of high-rise buildings. We then develop an ensemble scheme where discrete specialist models are trained for each subset of low-rise buildings and high-rise buildings to infer building height from morphology features. For experiments mapping heights of 4.85 million buildings in Japan, we show an increase of 34 % in accuracy within 3m error when compared to the current state-of-the-art when modeling high-rise buildings, which based on KNN experimentation we define as any building > 12m . Our findings show that such an ensemble framework outperforms the current state-of-the-art approaches, which is especially relevant in relation to inferring height for high-rise buildings, a prominent issue of existing approaches for mapping the built environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A Novel Data Segmentation Method for Data-driven Phase Identification

This paper presents a smart meter phase identification algorithm for two cases: meter-phase-label-known and meter-phase-label-unknown. To improve the identification accuracy, a data segmentation method is proposed to exclude data segments that are collected when the voltage correlation between smart meters on the same phase is weakened. Then, using the selected data segments, a hierarchical clustering method is used to calculate the correlation distances and cluster the smart meters. If the phase labels are unknown, a Connected-Triple-based Similarity (CTS) method is adapted to further improve the phase identification accuracy of the ensemble clustering method. The methods are developed and tested on both synthetic and real feeder data sets. Here, simulation results show that the proposed phase identification algorithm outperforms the state-of-the-art methods in both accuracy and robustness.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

A Pattern-Recognition-Based Ensemble Data Imputation Framework for Sensors from Building Energy Systems

Building operation data are important for monitoring, analysis, modeling, and control of building energy systems. However, missing data is one of the major data quality issues, making data imputation techniques become increasingly important. There are two key research gaps for missing sensor data imputation in buildings: the lack of customized and automated imputation methodology, and the difficulty of the validation of data imputation methods. In this paper, a framework is developed to address these two gaps. First, a validation data generation module is developed based on pattern recognition to create a validation dataset to quantify the performance of data imputation methods. Second, a pool of data imputation methods is tested under the validation dataset to find an optimal single imputation method for each sensor, which is termed as an ensemble method. The method can reflect the specific mechanism and randomness of missing data from each sensor. The effectiveness of the framework is demonstrated by 18 sensors from a real campus building. The overall accuracy of data imputation for those sensors improves by 18.2% on average compared with the best single data imputation method.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Parameter inference from event ensembles and the top-quark mass

One of the key tasks of any particle collider is measurement. In practice, this is often done by fitting data to a simulation, which depends on many parameters. Sometimes, when the effects of varying different parameters are highly correlated, a large ensemble of data may be needed to resolve parameter-space degeneracies. An important example is measuring the top-quark mass, where other physical and unphysical parameters in the simulation must be profiled when fitting the top-quark mass parameter. We compare four different methodologies for top-quark mass measurement: a classical histogram fit similar to one commonly used in experiment augmented by soft-drop jet grooming; a 2D profile likelihood fit with a nuisance parameter; a machine-learning method called DCTR; and a linear regression approach, either using a least-squares fit or with a dense linearly-activated neural network. Despite the fact that individual events are totally uncorrelated, we find that the linear regression methods work most effectively when we input an ensemble of events sorted by mass, rather than training them on individual events. Although all methods provide robust extraction of the top-quark mass parameter, the linear network does marginally best and is remarkably simple. For the top study, we conclude that the Monte-Carlo-based uncertainty on current extractions of the top-quark mass from LHC data can be reduced significantly (by perhaps a factor of 2) using networks trained on sorted event ensembles. More generally, machine learning from ensembles for parameter estimation has broad potential for collider physics measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Data-Agnostic, Continuous Machine Learning Framework for Application in High Energy Physics and Beyond: Phase 1 Final Scientific/Technical Report

This Phase 1 effort has focused on the development of continual learning frameworks for use in machine learning, specifically in the applied context of High Energy Physics (HEP). Machine learning (ML) is a transformative technology by which computers, typically through the use of neural networks, are able to perform tasks with proficiency that rivals or surpasses that of human users. Model Degradation & Catastrophic Forgetting are two undesired phenomena which can occur in ML where the performance of a model degrades when either deployed on novel data streams, or trained on novel data which are sufficiently different than the data the models were initially trained on. A natural example where these sorts of effects can be observed is in the performance of detectors in harsh environments, where the detector signature may change over the lifetime of the detector as it ages and deteriorates — precisely what occurs in the experiments conducted in HEP. Real world HEP data is therefore an excellent test-ground and use-case for Continual Learning paradigms, which are techniques used in ML to counteract these problems. Ensemble learning is one such technique, where multiple smaller models are trained on subsets of the overall data and are ensembled together during inference. The intuition behind this technique is that, although there are shifts in the distributions which govern the incoming data streams, these shifts are not expected to be homogeneous or global. If a sufficient diversity in solutions within the various sub-models has been achieved, then at least one sub-model is expected to retain its performance within the overall ensemble. One further strength of this approach is that the architectures of the various models do not need to be identical, and in fact even different modalities of data can naturally be combined in this way. This work focused on applying ensemble learning techniques to derive results using two main datasets, anomaly detection in HEP data & time-series forecasting in semiconductor manufacturing data. Semiconductor manufacturing involves data with surprising similarity to that of HEP (e.g. wafer maps look very similar to digi-occupancy maps) and Cerium Lab’s prominence within the semiconductor industry makes semiconductor manufacturing a natural opportunity for commercialization of this work. Our efforts have led to two strong results. The first is that we evaluated the proposed ensembling techniques using previously proposed machine learning architectures for use in anomaly detection, namely AutoEncoder based models and their derivatives. We also developed new architectures which have not been evaluated in this context before. In fact, this work marks the first use of Vision Transformers for anomaly detection in HEP. Second, we demonstrated that ensemble learning significantly improves model performance in scenarios prone to degradation, validating its effectiveness across both HEP and semiconductor datasets. These results further support ensemble learning as a powerful strategy for mitigating catastrophic forgetting and maintaining robust performance in evolving data environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Nonlinear Ensemble Filtering with Diffusion Models: Application to the Surface Quasigeostrophic Dynamics

The intersection between classical data assimilation methods and novel machine learning techniques has attracted significant interest in recent years. Here, we explore another promising solution in which diffusion models are used to formulate a robust nonlinear ensemble filter for sequential data assimilation. Unlike standard machine learning methods, the proposed ensemble score filter (EnSF) is completely training free and can efficiently generate a set of analysis ensemble members. Here, in this study, we apply the EnSF to a surface quasigeostrophic model and compare its performance against the popular local ensemble transform Kalman filter (LETKF), which makes Gaussian assumptions in the analysis step. Numerical tests demonstrate that EnSF maintains stable performance in the absence of localization and for a variety of experimental settings. We find that while LETKF maintains optimal performance in the case of linear observations of the entire state and a perfect model, EnSF shows improvements over LETKF when nonlinear observations are assimilated and the system is subject to unexpected model errors. A spectral decomposition of the analysis results in this nonlinear observation regime shows that the largest improvements over LETKF occur at large scales (small wavenumbers), where LETKF lacks sufficient ensemble spread. Overall, this initial application of EnSF to a geophysical model of intermediate complexity motivates further development of the algorithm for more realistic problems.

Artificial intelligence↗
DOE OSTI2020

Probabilistic predictions and uncertainty estimation for radiological and nuclear effects modeling

Better characterization of meteorological uncertainty is needed to predict the effects of radiological and nuclear releases in the atmosphere. Multi-physics ensembles of atmospheric simulations can estimate uncertainty of physical processes, but they are often limited for computational reasons. Because weather uncertainty is important for emergency response applications, but the conventional way of running multi-physics ensembles is infeasible, we have developed new machine learning-based methods that quickly estimate and identify key sources of meteorological uncertainty. Machine learning accelerates the analysis of weather uncertainty by iteratively learning about model physics options that affect plume predictions. We have demonstrated the power of machine learning by creating a large multi-physics weather and dispersion ensemble dataset containing 1,200 simulations for two hypothetical radiological release scenarios. By training on less than 10% of the ensemble, we can quickly and accurately predict different outcomes, including the mass of radiological material deposited and spatial distribution and extent of contaminated areas.

54 ENVIRONMENTAL SCIENCES↗