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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Machine Learning-Based Regression Models for Ironmaking Blast Furnace Automation

Computational fluid dynamics (CFD)-based simulation has been the traditional way to model complex industrial systems and processes. One very large and complex industrial system that has benefited from CFD-based simulations is the steel blast furnace system. The problem with the CFD-based simulation approach is that it tends to be very slow for generating data. The CFD-only approach may not be fast enough for use in real-time decisionmaking. To address this issue, in this work, the authors propose the use of machine learning techniques to train and test models based on data generated via CFD simulation. Regression models based on neural networks are compared with tree-boosting models. In particular, several areas (tuyere, raceway, and shaft) of the blast furnace are modeled using these approaches. The results of the model training and testing are presented and discussed. The obtained R 2 metrics are, in general, very high. The results appear promising and may help to improve the efficiency of operator and process engineer decisionmaking when running a blast furnace.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Photometry on Structured Backgrounds: Local Pixel-wise Infilling by Regression

Photometric pipelines struggle to estimate both the flux and flux uncertainty for stars in the presence of structured backgrounds such as filaments or clouds. However, it is exactly stars in these complex regions that are critical to understanding star formation and the structure of the interstellar medium. We develop a method, similar to Gaussian process regression, which we term local pixel-wise infilling (LPI). Using a local covariance estimate, we predict the background behind each star and the uncertainty of that prediction in order to improve estimates of flux and flux uncertainty. We show the validity of our model on synthetic data and real dust fields. We further demonstrate that the method is stable even in the crowded field limit. While we focus on optical-IR photometry, this method is not restricted to those wavelengths. We apply this technique to the 34 billion detections in the second data release of the Dark Energy Camera Plane Survey. In addition to removing many >3σ outliers and improving uncertainty estimates by a factor of ~2–3 on nebulous fields, we also show that our method is well behaved on uncrowded fields. The entirely post-processing nature of our implementation of LPI photometry allows it to easily improve the flux and flux uncertainty estimates of past as well as future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Decision Tree Regression to Identify Representative Road Sections for Evaluating Performance of Connected and Automated Class 8 Tractors

Currently, connected and autonomous vehicle (CAV) technology is being developed for Class 8 tractor trucks aimed at improved safety and fuel economy and reduced CO2 emissions. Despite extensive efforts conducted across the world, the reported efficiency gains were varied from different research groups, raising concerns about the fidelity of models, the performance of control, and the effectiveness of the experimental validation. One root cause for this variation stems from the fact that the efficiency gain obtained from the CAV is sensitive to real-world conditions, including surrounding traffic and road grade. This study presents an approach aimed at identifying representative public road sections and facilitating CAV research from this perspective. By employing the decision tree regression (DTR) method to the Fleet DNA database, the most representative road sections can be identified. High-level metrics and detailed information of the derived road sections are also illustrated and discussed, which demonstrate their representativeness and the effectiveness of the approach. Meanwhile, the capability of this approach can be easily extended by integrating specific constraints into the DTR algorithm. As an example, a specific representative road section with an aggressive road grade profile was also provided via this approach.

27 ARPA - Advanced Research Projects Agency-Energy↗
DOE OSTI2023

Sensor Anomaly Detection for Nuclear Reactor Systems Utilizing Linear Regression and K-Means Unsupervised Machine Learning

Nuclear reactors and related systems are becoming increasingly complex due to advancing technologies in next-generation power reactors. This increased complexity necessitates enhanced automation and data management capabilities. To successfully realize autonomous systems, methods must be developed to handle vast volumes of data and effectively distinguish anomalous data from noise and expected data. While impressive models utilizing digital twins and similar approaches are under development, here we propose a simplified model for analyzing fundamental methods and techniques. Initially, we created a general dataset by using initial data from PCTRAN in order to represent ideal steady-state conditions. We then inserted anomalies based on prevalent sensor anomaly types (e.g., point anomalies, linear drift, and downward deviations), along with unusual anomalies such as exponential drift and upward deviations. To detect anomalies, we developed a program that employs data partitioning and linear regression to preprocess and filter the anomalous data. A K-Means machine learning (ML) method was then applied to separate and count the data within the anomalous partition. The results from all datasets—apart from exponential growth—demonstrated positive outcomes, with each returning multiple instances of greaterthan-95% accuracy. We conducted further investigations using Idaho National Laboratory’s RAVEN software to perform a sensitivity analysis on the input variables (R 2 Tolerance, Slope Tolerance, and Window Size) and found that the output variables (Accuracy and Time) were most sensitive to the Window Size. Despite the promising results published, further development is required to effectively apply these methods to nuclear systems. Nevertheless, the strengths of this approach are evident and hold promise for future applications in the field.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Refining T c Prediction in Hydrides via Symbolic‐Regression‐Enhanced Electron‐Localization‐Function‐Based Descriptors

Hydrogen‐based materials are able to possess extremely high superconducting critical temperatures, T c s , due to hydrogen's low atomic mass and strong electron–phonon interaction. Recently, a descriptor based on the Electron Localization Function (ELF) has enabled the rapid estimation of the T c of hydrogen‐containing compounds from electronic networking properties, but its applicability has been limited by the small size and homogeneity of the training dataset used. Herein, the model is re‐examined, compiling a publicly available combined dataset of 244 binary and ternary hydride superconductors. The analysis shows that though ELF‐based networking remains a valuable descriptor, its predictive power declines with increasing compositional complexity. However, by introducing the molecularity index, defined as the highest value of the ELF at which two hydrogen atoms connect, and applying symbolic regression, the accuracy of the predictions can be substantially enhanced. These results establish a more robust framework for assessing superconductivity in hydride materials, facilitating accelerated screening of novel candidates through integration with crystal structure prediction methods or high‐throughput searches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Estimation of conditional cumulative incidence functions under generalized semiparametric regression models with missing covariates, with application to analysis of biomarker correlates in vaccine trials

Herein, this article presents generalized semiparametric regression models for conditional cumulative incidence functions with competing risks data when covariates are missing by sampling design or happenstance. A doubly robust augmented inverse probability weighted (AIPW) complete-case approach to estimation and inference is investigated. This approach modifies IPW complete-case estimating equations by exploiting the key features in the relationship between the missing covariates and the phase-one data to improve efficiency. An iterative numerical procedure is derived to solve the nonlinear estimating equations. The asymptotic properties of the proposed estimators are established. A simulation study examining the finite-sample performances of the proposed estimators shows that the AIPW estimators are more efficient than the IPW estimators. The developed method is applied to the RV144 HIV-1 vaccine efficacy trial to investigate vaccine-induced IgG binding antibodies to HIV-1 as correlates of acquisition of HIV-1 infection while taking account of whether the HIV-1 sequences are near or far from the HIV-1 sequences represented in the vaccine construct.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Predicting fatigue from heart rate signatures using functional logistic regression

Physical fatigue can have adverse effects on humans in extreme environments. Therefore, being able to predict fatigue using easy to measure metrics such as heart rate (HR) signatures has potential to have an impact in real-life scenarios. We apply a functional logistic regression model that uses HR signatures to predict physical fatigue, where physical fatigue is defined in a data-driven manner. Data were collected using commercially available wearable devices on 47 participants hiking the 20.7-mile Grand Canyon rim-to-rim trail in a single day. Fitted model provides good predictions and interpretable parameters for real-life application.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Conditional Karhunen–Loève regression model with Basis Adaptation for high-dimensional problems: Uncertainty quantification and inverse modeling

Here, we propose a methodology for improving the accuracy of surrogate models of the observable response of physical systems as a function of the systems’ spatially heterogeneous parameter fields, with applications to uncertainty quantification and parameter estimation in high-dimensional problems. Practitioners often formulate finite-dimensional representations of spatially heterogeneous parameter fields using truncated unconditional Karhunen–Loève expansions (KLEs) for a certain choice of unconditional covariance kernel and construct surrogate models of the observable response with respect to the KLE coefficients. When direct measurements of the parameter fields are available, we propose improving the accuracy of these surrogate models by representing the parameter fields via conditional Karhunen-Loève expansions (CKLEs). CKLEs are constructed by conditioning the covariance kernel of the unconditional expansion on the direct measurements of the parameter field via Gaussian process regression, and then truncating the corresponding KLE. We apply the proposed methodology to constructing surrogate models via the Basis Adaptation (BA) method of the stationary hydraulic head response, measured at spatially discrete observation locations, of a groundwater flow model of the Hanford Site, as a function of the 1000-dimensional representation of the model’s log-transmissivity field. We find that BA surrogate models of the hydraulic head based on CKLEs are more accurate than BA surrogate models based on unconditional expansions for forward uncertainty quantification tasks. Furthermore, we find that inverse estimates of the hydraulic transmissivity field computed using CKLE-based BA surrogate models are more accurate than those computed using unconditional BA surrogate models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Stress intensity factor models using mechanics-guided decomposition and symbolic regression

The finite element method can be used to compute accurate stress intensity factors (SIFs) for cracks with complex geometries and boundary conditions. In contrast, handbook solutions act as surrogate SIF models that provide significantly faster evaluation times. However, the development of conventional surrogate SIF models relies on manual development based on low-order parameterizations. This limits surrogate model accuracy and generalizability. Here, in this paper, we develop a framework for the automated development of mechanics-guided handbook SIF solutions by using interpretable machine learning via genetic programming for symbolic regression (GPSR). Formalizing the mechanics-based approach of Raju and Newman, SIF training data is decomposed into multiple subsets. This decomposition enables parallel GPSR model development of subfunctions, each of which accounts for specific geometrical corrections with respect to a known analytical model. Using this mechanics-based approach with GPSR allows for equations to be learned with improved accuracy and reduced complexity relative to the Raju Newman equations while maintaining the inherent interpretability of mathematical expressions. In this paper, we present equations that match the complexity of the Raju Newman equations while having reduced error, as well as equations with similar errors and reduced complexity.

42 ENGINEERING↗
DOE OSTI2024

Estimating soil N 2 O emissions induced by organic and inorganic fertilizer inputs using a Tier-2, regression-based meta-analytic approach for U.S. agricultural lands

Consistent methods are essential for generating country and region-specific estimates of greenhouse gas (GHG) emissions used for reporting and policymaking. The estimates of direct N 2 O emissions from U.S. agricultural soils have primarily relied on the use of emission factors (EFs, Tier-1) and process-based models (Tier-3). However, Tier-1 estimates are relatively crude while Tier-3 calculations can be costly. This work addressed this gap by developing a Tier-2, regression-based approach by leveraging a meta-database containing 1883 field N 2 O observations together with environmental and management covariates from 139 studies. Our results estimated higher monthly soil N 2 O emissions (N 2 O m , kg N/ha) during the growing season (0.38) than the fallow period (0.15), highlighting the importance of considering measurement periods when utilizing meta-databases for analyzing N 2 O drivers. Significantly different N 2 O m were found for tillage practices (conventional > no-till: 0.42 > 0.27), fertilizer type (liquid > solid manure: 0.55 > 0.32), and soil texture (fine > coarse: 0.36 > 0.22). The comparisons of the influence of crop type and rotation, water management, and soil order on N 2 O emissions are complicated by regional data availability and interactions among different factors. Additionally, the finding that N 2 O emissions reported based on area (N 2 O m ), N input rate (EF), or yield can alter treatment rankings underscores the need to establish transparent criteria for rewarding or discouraging regionally-based management practices using N 2 O metrics. Finally, we show how General Linear Models (GLMs) can be used to estimate country and regional Tier-2 N 2 O m using a suite of covariates. Our GLMs identified tillage, water management, N input type and rate, soil properties, and elevation as the most influential covariates for the conterminous U.S. The limited accuracy of regional-scale GLMs, however, suggests the need to further improve the quality and availability of GHG and covariate data through concerted efforts in data collection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Utilizing waste heat in wastewater treatment plants for water desalination: Modeling and Multi-Objective optimization of a Multi-Effect desalination system using Decision Tree Regression and Pelican optimization algorithm

This paper examines the feasibility of using waste heat from wastewater treatment plants (WWTPs) for water desalination. A model was developed to utilize waste heat from the gensets at As Samra WWTP in Jordan, using real data and TRNSYS® software to calculate available waste heat. The desalination process was then modeled with ASPEN PLUS® software, focusing on multi-effect desalination (MED). Both series and parallel configurations for the MED system were compared. The study investigated the effects of system feeding flow rate, feeding pressure, and heat input on productivity, performance ratio, and recovery ratio. The study also introduces a novel optimization technique combining machine learning and modern optimization algorithms to maximize system productivity and performance. Initially, a decision tree regression (DTR) model is developed to establish relationships between key independent variables (flow rate, feed pressure, and heat input) and dependent variables (productivity, performance ratio, and recovery ratio). The Pelican Optimization Algorithm (POA) is then used to identify the optimal values of the independent variables for maximum productivity and performance. The results show that using a series configuration yields a system productivity of 3984.2 kg/hr, a performance ratio of 3.78, and a recovery ratio of 0.991 at a feed flow rate of 4000 kg/hr, feed pressure of 3 bars, and heat input of 719 kW. Optimal productivity (4421 kg/hr), performance ratio (3.81), and recovery ratio (0.851) are achieved at a feed flow rate of 5166 kg/hr, feed pressure of 3.2 bars, and heat input of 794 kW. In conclusion, the techno-economic assessment indicates a levelized cost of water of 1.63 USD/m 3 for parallel configurations and 1.65 USD/m 3 for series configurations, with a payback period of less than two years.

42 ENGINEERING↗
DOE OSTI2024

Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman–Rubin Convergence Diagnostics

The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and the environment. Molecular dynamics simulations are powerful tools for computing this critical parameter. Nevertheless, the accurate and efficient calculation of the solvation free energy becomes a formidable endeavor when dealing with complex systems characterized by potent Coulombic interactions and sluggish ion dynamics and, consequently, slow transition across various metastable states. Here, in the present study, we expose limitations stemming from the conventional calculation of the statistical inefficiency g in the thermodynamic integration method, a factor that can hinder the determination of convergence of the solvation free energy and its associated uncertainty. Instead, we propose a robust scheme based on Gelman–Rubin convergence diagnostics. We leverage this improved estimation of uncertainties to introduce an innovative accelerated thermodynamic integration method based on the Gaussian Process regression. This methodology is applied to the calculation of the solvation free energy of trivalent rare-earth elements immersed in ionic liquids, a scenario in which the aforementioned challenges render standard approaches ineffective. The proposed method proves to be effective in computing solvation free energy in situations where traditional thermodynamic integration methods fall short.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer instanton method with a potential energy surface generated on-the-fly using electronic structure calculations can be computationally demanding. Here, in this work, we present a new efficient implementation of the ring polymer instanton method by combining the Line Integral Nudged Elastic Band (LI-NEB) approach with Gaussian Process Regression (GPR). We benchmarked this method on prototypical ground-state proton transfer systems, including the benchmark gas-phase hydrogen abstraction reaction H + CH 4 → H 2 + CH 3 , malonaldehyde, and Z-3-amino-propenal (aminopropenal). Our results show that this approach is an order of magnitude faster than traditional instanton algorithms while maintaining excellent agreement with their tunneling rates. This development opens the door to studying proton transfer in larger systems with improved efficiency.

chemical physics↗
DOE OSTI2022

QRF4P-NRT: Probabilistic Post-Processing of Near-Real-Time Satellite Precipitation Estimates Using Quantile Regression Forests

Accurate and reliable near-real-time satellite precipitation estimation is of great importance for operational large-scale flood forecasting and drought monitoring. The state-of-the-art precipitation post-processing model is based on a deterministic approach to construct relationships between satellites estimates and ground observations. We propose a probabilistic postprocessor, the Probabilistic Post-Processing of Near-Real-Time Satellite Precipitation Estimates using Quantile Regression Forests (QRF4P-NRT), based on quantile modeling, yielding both deterministic and probabilistic predictions. The experimental design incorporates different solutions of near-real-time predictors to further improve the model performance. Using the Integrated Multi-satellitE Retrievals Early Run for Global Precipitation Measurement Mission (IMERG-E) product as an example, we illustrate that the proposed method significantly improves the overall quality of the raw IMERG-E and is also superior to the bias-corrected product (IMERG Final Run, IMERG-F) at daily scale in a complex mountain basin. Evaluations of the corrected IMERG-E, raw IMERG-E, and IMERG-F using ground observation show that the corrected IMERG-E improves correlation coefficients (0.7), mean error (-0.14 mm/day) and root mean square error (3.3 mm/day) relative to the raw IMERG-E (0.31, -0.72 and 5.5 mm/day) and IMERG-F (0.34, -0.09 and 6.0 mm/day). The error decomposition further confirms that the QRF4P-NRT improves on the various deficiencies of the raw IMERG-E product. The ensemble assessment also demonstrates that the quantile outputs provide reliable prediction spread and sharp prediction intervals. The promising results indicate the great potential of the proposed method for probabilistic post-processing for near-real-time satellite precipitation estimates, and for further applications such as hydrological ensemble forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Urban Flood Modeling: Uncertainty Quantification and Physics‐Informed Gaussian Processes Regression Forecasting

Abstract Estimating uncertainty in flood model predictions is important for many applications, including risk assessment and flood forecasting. We focus on uncertainty in physics‐based urban flooding models. We consider the effects of the model's complexity and uncertainty in key input parameters. The effect of rainfall intensity on the uncertainty in water depth predictions is also studied. As a test study, we choose the Interconnected Channel and Pond Routing (ICPR) model of a part of the city of Minneapolis. The uncertainty in the ICPR model's predictions of the floodwater depth is quantified in terms of the ensemble variance using the multilevel Monte Carlo (MC) simulation method. Our results show that uncertainties in the studied domain are highly localized. Model simplifications, such as disregarding the groundwater flow, lead to overly confident predictions, that is, predictions that are both less accurate and uncertain than those of the more complex model. We find that for the same number of uncertain parameters, increasing the model resolution reduces uncertainty in the model predictions (and increases the MC method's computational cost). We employ the multilevel MC method to reduce the cost of estimating uncertainty in a high‐resolution ICPR model. Finally, we use the ensemble estimates of the mean and covariance of the flood depth for real‐time flood depth forecasting using the physics‐informed Gaussian process regression method. We show that even with few measurements, the proposed framework results in a more accurate forecast than that provided by the mean prediction of the ICPR model.

Kohanpur, Amir H.↗
DOE OSTI2020

Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts

Symbolic regression (SR) is an approach of interpretable machine learning for building mathematical formulas that best fit certain datasets. In this work, SR is used to guide the design of new oxide perovskite catalysts with improved oxygen evolution reaction (OER) activities. A simple descriptor, μ/t, where μ and t are the octahedral and tolerance factors, respectively, is identified, which accelerates the discovery of a series of new oxide perovskite catalysts with improved OER activity. We successfully synthesise five new oxide perovskites and characterise their OER activities. Remarkably, four of them, Cs 0.4 La 0.6 Mn 0.25 Co 0.75 O 3 , Cs 0.3 La 0.7 NiO 3 , SrNi 0.75 Co 0.25 O 3 , and Sr 0.25 Ba 0.75 NiO 3 , are among the oxide perovskite catalysts with the highest intrinsic activities. Our results demonstrate the potential of SR for accelerating the data-driven design and discovery of new materials with improved properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Autonomous materials discovery driven by Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels

Abstract A majority of experimental disciplines face the challenge of exploring large and high-dimensional parameter spaces in search of new scientific discoveries. Materials science is no exception; the wide variety of synthesis, processing, and environmental conditions that influence material properties gives rise to particularly vast parameter spaces. Recent advances have led to an increase in the efficiency of materials discovery by increasingly automating the exploration processes. Methods for autonomous experimentation have become more sophisticated recently, allowing for multi-dimensional parameter spaces to be explored efficiently and with minimal human intervention, thereby liberating the scientists to focus on interpretations and big-picture decisions. Gaussian process regression (GPR) techniques have emerged as the method of choice for steering many classes of experiments. We have recently demonstrated the positive impact of GPR-driven decision-making algorithms on autonomously-steered experiments at a synchrotron beamline. However, due to the complexity of the experiments, GPR often cannot be used in its most basic form, but rather has to be tuned to account for the special requirements of the experiments. Two requirements seem to be of particular importance, namely inhomogeneous measurement noise (input-dependent or non-i.i.d.) and anisotropic kernel functions, which are the two concepts that we tackle in this paper. Our synthetic and experimental tests demonstrate the importance of both concepts for experiments in materials science and the benefits that result from including them in the autonomous decision-making process.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncertainty quantification in multivariable regression for material property prediction with Bayesian neural networks

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be overstated. UQ in material property prediction poses unique challenges, including multi-scale and multi-physics nature of materials, intricate interactions between numerous factors, limited availability of large curated datasets, etc. In this work, we introduce a physics-informed Bayesian Neural Networks (BNNs) approach for UQ, which integrates knowledge from governing laws in materials to guide the models toward physically consistent predictions. To evaluate the approach, we present case studies for predicting the creep rupture life of steel alloys. Experimental validation with three datasets of creep tests demonstrates that this method produces point predictions and uncertainty estimations that are competitive or exceed the performance of conventional UQ methods such as Gaussian Process Regression. Additionally, we evaluate the suitability of employing UQ in an active learning scenario and report competitive performance. The most promising framework for creep life prediction is BNNs based on Markov Chain Monte Carlo approximation of the posterior distribution of network parameters, as it provided more reliable results in comparison to BNNs based on variational inference approximation or related NNs with probabilistic outputs.

36 MATERIALS SCIENCE↗