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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Evaluation of Correction Methods for NASA GeneLab Transcriptomic Datasets

Conducting space biology experiments aboard the International Space Station, particularly those utilizing complex model organisms like mice, is expensive and difficult due to limited crew availability, hardware, and space. As a result, sample numbers from these studies are low, reducing the statistical power of any one experiment. Aggregating spaceflight datasets serves as a method to increase sample numbers, allowing for novel insights through bioinformatic analysis of ‘omics data from merged datasets. However, aggregating datasets can introduce unwanted variation including 1) differences in sample handling, processing, and sequencing platforms between datasets (technical variation) as well as 2) differences in experimental design between datasets. In the present study, NASA GeneLab-hosted RNAseq datasets from mouse liver tissues were used to evaluate several statistical methods to correct for this unwanted variation through two approaches, reference-based and standard. The following correction algorithms were applied with (reference-based) and/or without (standard) considering Universal Mouse RNA Reference samples: ComBat and ComBat_seq from the SVA package, median polish, empirical Bayes, and ANOVA-based algorithms from the MBatch package, and negative binomial regression normalization in the DESeq2 package. For each approach, after the correction algorithm was applied, differential gene expression (DGE) analysis of flight and ground control samples was performed with the combined data. The robustness of each tool was evaluated using BatchQC to determine statistical differences between datasets before and after correction, Principal Component Analysis to evaluate global gene expression in samples before and after correction, and by comparing DGE analysis of individual datasets and combined datasets before and after correction. The results showed that the reference-based approach introduced several additional (and likely artificial) DEGs when compared with the respective standard approach. Of the methods tested, standard ComBat and DESeq2 were identified as the most robust correction methods for combining spaceflight mouse liver RNAseq datasets hosted on GeneLab.

GeneLab↗
NASA NTRSDate not supplied

Combining RNA-SEQ Datasets from NASA GENELAB: An Evaluation of Correction Methods

Background: Conducting space biology experiments aboard the International Space Station, particularly those utilizing complex model organisms like mice, is expensive and difficult due to limited crew availability, hardware, and space. As a result, sample numbers from these studies are low, reducing the statistical power of any one experiment. Aggregating spaceflight datasets serves as a method to increase sample numbers, allowing for novel insights through bioinformatic analysis of ‘omics data from merged datasets. However, aggregating datasets can introduce unwanted variation including 1) differences in sample handling, processing, and sequencing platforms between datasets (technical variation) as well as 2) differences in experimental design between datasets. Methods: In the present study, NASA GeneLab-hosted RNAseq datasets from mouse liver tissues were used to evaluate several statistical methods to correct for this unwanted variation through two approaches, reference-based and standard. The following correction algorithms were applied with (reference-based) and/or without (standard) considering Universal Mouse RNA Reference samples: ComBat and ComBat_seq from the SVA package, the median polish, empirical Bayes, and ANOVA-based algorithms from the MBatch package, and negative binomial regression normalization in the DESeq2 package. For each approach, after the correction algorithm was applied, differential gene expression (DGE) analysis of flight and ground control samples was performed with the combined data. The robustness of each tool was evaluated using BatchQC to determine statistical differences between datasets before and after correction, Principal Component Analysis to evaluate global gene expression in samples before and after correction, and by comparing DGE analysis of individual datasets and combined datasets before and after correction. Results: The results showed that the reference-based approach introduced several additional (and likely artificial) differentially expressed genes when compared with the respective standard approach. Conclusions: Of the methods tested, standard ComBat_seq and DESeq2 were identified as the most robust correction methods for combining spaceflight mouse liver RNAseq datasets hosted on GeneLab.

Finsam Samson↗
DOE OSTI2022

Predicting solid state material platforms for quantum technologies

Semiconductor materials provide a compelling platform for quantum technologies (QT). However, identifying promising material hosts among the plethora of candidates is a major challenge. Therefore, we have developed a framework for the automated discovery of semiconductor platforms for QT using material informatics and machine learning methods. Different approaches were implemented to label data for training the supervised machine learning (ML) algorithms logistic regression, decision trees, random forests and gradient boosting. We find that an empirical approach relying exclusively on findings from the literature yields a clear separation between predicted suitable and unsuitable candidates. In contrast to expectations from the literature focusing on band gap and ionic character as important properties for QT compatibility, the ML methods highlight features related to symmetry and crystal structure, including bond length, orientation and radial distribution, as influential when predicting a material as suitable for QT.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparing Calibration Algorithms for the Rapid Characterization of Pretreated Corn Stover Using Near-Infrared Spectroscopy

Rapid characterization of biomass composition is a key enabling technology for biorefineries—the ability to measure the chemical composition of biomass materials entering the biorefinery as well as the composition of key process intermediate streams would allow real-time process control and the development of robust models to predict process performance. The utility of near-infrared (NIR) spectroscopy for rapid characterization requires multivariate algorithms for building calibration models. The most prevalent algorithm used for building calibration models using NIR spectra is the linear modeling algorithm Partial Least Squares Regression (PLS). Nonlinear regression algorithms (which are typically more computationally intensive than linear modeling approaches) have gained popularity in recent years due to their ability to solve a wide variety of classification and regression problems and the dramatic increase in available computational resources. In this work, we demonstrate that a calibration model can predict the composition of corn stover process intermediate samples pretreated with three different treatments—hot water (HW), dilute acid (DA), and deacetylation followed by dilute acid (DDA). We quantitatively compare three different algorithms for building prediction models based on near-infrared spectroscopy—partial least squares (PLS), support vector machines (SVM), and random forests (RF). We demonstrate the utility of improving model performance by accounting for instrument performance variability using repeated measurements of standard materials (e.g., the “repeatability file” strategy) and investigate its performance with nonlinear regression techniques, and we discuss methods for quantifying the uncertainties of specific predictions among the three methods.

09 BIOMASS FUELS↗
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 OSTI2025

Confidence-weighted integration of human and machine judgments for superior decision-making

Large language models (LLMs) can surpass humans in certain forecasting tasks. What role does this leave for humans in the overall decision process? One possibility is that humans, despite performing worse than LLMs, can still add value when teamed with them. A human and machine team can surpass each individual teammate when team members’ confidence is well calibrated and team members diverge in which tasks they find difficult (i.e., calibration and diversity are needed). We simplified and extended a Bayesian approach to combining judgments using a logistic regression framework that integrates confidence-weighted judgments for any number of team members. Using this straightforward method, we demonstrated its effectiveness in both image classification and neuroscience forecasting tasks. Combining human judgments with one or more machines consistently improved overall team performance. Our hope is that this simple and effective strategy for integrating the judgments of humans and machines will lead to productive collaborations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space

The discovery of the molecular candidates for application in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries necessitates the development of machine learning algorithms capable of rapid exploration of chemical spaces targeting the desired functionalities. Here, we introduce a novel approach for active learning over the chemical spaces based on hypothesis learning. We construct the hypotheses on the possible relationships between structures and functionalities of interest based on a small subset of data followed by introducing them as (probabilistic) mean functions for the Gaussian process. This approach combines the elements from the symbolic regression methods, such as SISSO and active learning, into a single framework. The primary focus of constructing this framework is to approximate physical laws in an active learning regime toward a more robust predictive performance, as traditional evaluation on hold-out sets in machine learning does not account for out-of-distribution effects which may lead to a complete failure on unseen chemical space. Here, we demonstrate it for the QM9 dataset, but it can be applied more broadly to datasets from both domains of molecular and solid-state materials sciences.

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

A kinetic-based regularization method for data science applications

We propose a physics-based regularization technique for function learning, inspired by statistical mechanics. By drawing an analogy between optimizing the parameters of an interpolator and minimizing the energy of a system, we introduce corrections that impose constraints on the lower-order moments of the data distribution. This minimizes the discrepancy between the discrete and continuum representations of the data, in turn allowing to access more favorable energy landscapes, thus improving the accuracy of the interpolator. Our approach improves performance in both interpolation and regression tasks, even in high-dimensional spaces. Unlike traditional methods, it does not require empirical parameter tuning, making it particularly effective for handling noisy data. We also show that thanks to its local nature, the method offers computational and memory efficiency advantages over Radial Basis Function interpolators, especially for large datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Symbolic diagnostics to interpret and analyze neural network models

Embedded machine-learned models (EMLMs) have the promise to improve the predictive accuracy of engineering simulators in environments of national interest. EMLMs often comprise complex input-output maps (e.g., neural networks), which make them unamenable to rigorous analysis and generally difficult to interpret. In the face of decades of theory, this lack of interpretability is a significant barrier to building confidence in these models. This work outlines an approach to interpret EMLMs using sparse polynomial regression for comparison with theoretical understanding. To do so, we build on the concept of Locally Interpretable Model-agnostic Explanations (LIME) using physics-informed clustering, prototype selection, and library construction. While general, we demonstrate our method on tensor-basis neural networks used in Reynolds-Averaged Navier-Stokes simulations of hypersonic fluid flows. Results are presented for a simulated toy model and for direct numerical simulations (DNS) of turbulent flows over a flat plate.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Digital controllers for VTOL aircraft

Using linear-optimal estimation and control techniques, digital-adaptive control laws have been designed for a tandem-rotor helicopter which is equipped for fully automatic flight in terminal area operations. Two distinct discrete-time control laws are designed to interface with velocity-command and attitude-command guidance logic, and each incorporates proportional-integral compensation for non-zero-set-point regulation, as well as reduced-order Kalman filters for sensor blending and noise rejection. Adaptation to flight condition is achieved with a novel gain-scheduling method based on correlation and regression analysis. The linear-optimal design approach is found to be a valuable tool in the development of practical multivariable control laws for vehicles which evidence significant coupling and insufficient natural stability.

Stengel, R. F.↗
NASA NTRS1983

Correlating downward flame spread rates for thick fuel beds

Flame spread rates are presented for polymethylmethacrylate fuel beds as a function of gravitational acceleration and ambient pressure and oxygen concentration. The data are correlated by plotting a dimensionless spread rate that is a measure of the heat transferred forward of the flame, required to sustain the flame, compared to the maximum possible forward heat transfer against a Damkoehler number. The latter parameter indicates the approach of the flame to its maximum temperature, where the maximum possible forward heat transfer occurs, such that the dimensionless spread rate approaches unity at large Damkoehler number. Surface regression effects on the flame spread process are incorporated into the dimensionless spread rate, and the final correlation is independent of bed thickness.

Altenkirch, R. A.↗
NASA NTRS1984

Soil temperature extrema recovery rates after precipitation cooling

From a one dimensional view of temperature alone variations at the Earth's surface manifest themselves in two cyclic patterns of diurnal and annual periods, due principally to the effects of diurnal and seasonal changes in solar heating as well as gains and losses of available moisture. Beside these two well known cyclic patterns, a third cycle has been identified which occurs in values of diurnal maxima and minima soil temperature extrema at 10 cm depth usually over a mesoscale period of roughly 3 to 14 days. This mesoscale period cycle starts with precipitation cooling of soil and is followed by a power curve temperature recovery. The temperature recovery clearly depends on solar heating of the soil with an increased soil moisture content from precipitation combined with evaporation cooling at soil temperatures lowered by precipitation cooling, but is quite regular and universal for vastly different geographical locations, and soil types and structures. The regularity of the power curve recovery allows a predictive model approach over the recovery period. Multivariable linear regression models alloy predictions of both the power of the temperature recovery curve as well as the total temperature recovery amplitude of the mesoscale temperature recovery, from data available one day after the temperature recovery begins.

Welker, J. E.↗
NASA NTRS1997

Assessment of a remote sensing-based model for predicting malaria transmission risk in villages of Chiapas, Mexico

A blind test of two remote sensing-based models for predicting adult populations of Anopheles albimanus in villages, an indicator of malaria transmission risk, was conducted in southern Chiapas, Mexico. One model was developed using a discriminant analysis approach, while the other was based on regression analysis. The models were developed in 1992 for an area around Tapachula, Chiapas, using Landsat Thematic Mapper (TM) satellite data and geographic information system functions. Using two remotely sensed landscape elements, the discriminant model was able to successfully distinguish between villages with high and low An. albimanus abundance with an overall accuracy of 90%. To test the predictive capability of the models, multitemporal TM data were used to generate a landscape map of the Huixtla area, northwest of Tapachula, where the models were used to predict risk for 40 villages. The resulting predictions were not disclosed until the end of the test. Independently, An. albimanus abundance data were collected in the 40 randomly selected villages for which the predictions had been made. These data were subsequently used to assess the models' accuracies. The discriminant model accurately predicted 79% of the high-abundance villages and 50% of the low-abundance villages, for an overall accuracy of 70%. The regression model correctly identified seven of the 10 villages with the highest mosquito abundance. This test demonstrated that remote sensing-based models generated for one area can be used successfully in another, comparable area.

Insect Vectors/growth & development↗
NASA NTRS2023

Solar Activity Relations in Energetic Electron Events Measured By the MESSENGER Mission

Aims. We perform a statistical study of the relations between the properties of solar energetic electron (SEE) events measured by the MESSENGER mission from 2010 to 2015 and the parameters of the respective parent solar activity phenomena in order to identify the potential correlations between them. During the time of analysis, the MESSENGER heliocentric distance varied between 0.31 and 0.47 au. Methods. We used a published list of 61 SEE events measured by MESSENGER, which includes information on the near-relativistic electron peak intensities, the peak-intensity energy spectral indices, and the measured X-ray peak intensity of the flares related to the SEE events. Taking advantage of multi-viewpoint remote-sensing observations, we reconstructed, whenever possible, the associated coronal mass ejections (CMEs) and shock waves; and we determined the three-dimensional (3D) properties (location, speed, and width) of the CMEs and the maximum speed of the 3D CME-driven shocks in the corona. We used different methods (Spearman, Pearson, and a Bayesian approach, namely the Kelly method to linear regression) to estimate the correlation coefficients between the flare intensity, maximum speed at the apex of the CME-driven shock, CME speed at the apex, and CME width with the electron peak intensities and with the energy spectral indices. In this statistical study, we considered and addressed the limitations of the particle instrument on board MESSENGER (elevated background intensity level, anti-Sun pointing). Results. There is an asymmetry to the east in the range of connection angles (CAs) for which the SEE events present the highest peak intensities, where the CA is the longitudinal separation between the footpoint of the magnetic field connecting to the spacecraft and the flare location. Based on this asymmetry, we define a subsample of well-connected events as when −65° ≤ CA ≤ +33°. For the well-connected sample, we find moderate to strong correlations between the near-relativistic electron peak intensity and the 3D CME-driven shock maximum speed at the apex (Spearman: cc = 0.53 ± 0.05; Pearson: cc = 0.65 ± 0.04; Kelly: cc = 0.87 ± 0.20), the flare peak intensity (Spearman: cc = 0.63 ± 0.03; Pearson: cc = 0.59 ± 0.03; Kelly: cc = 0.74 ± 0.30), and the 3D CME speed at the apex (Spearman: cc = 0.50 ± 0.04; Pearson: cc = 0.46 ± 0.03; Kelly: cc = 0.60 ± 0.39). When including poorly connected events (full sample), the relations between the peak intensities and the solar-activity phenomena are blurred, showing lower correlation coefficients. Conclusions. Based on the comparison of the correlation coefficients presented in this study using near 0.4 au data, (1) both flare and shock-related processes may contribute to the acceleration of near relativistic electrons in large SEE events, in agreement with previous studies based on near 1 au data; and (2) the maximum speed of the CME-driven shock is a better parameter to investigate particle-acceleration-related mechanisms than the average CME speed, as suggested by the stronger correlation with the SEE peak intensities.

Sun↗
DOE OSTI2025

LC-Opt: Benchmarking Reinforcement Learning and Agentic AI for End-to-End Liquid Cooling Optimization in Data Centers

Liquid cooling is critical for thermal management in high-density data centers with the rising AI workloads. However, machine learning-based controllers are essential to unlock greater energy efficiency and reliability, promoting sustainability. We present LC-Opt, a Sustainable Liquid Cooling (LC) benchmark environment, for reinforcement learning (RL) control strategies in energy-efficient liquid cooling of high-performance computing (HPC) systems. Built on the baseline of a high-fidelity digital twin of Oak Ridge National Lab's Frontier Supercomputer cooling system, LC-Opt provides detailed Modelica-based end-to-end models spanning site-level cooling towers to data center cabinets and server blade groups. RL agents optimize critical thermal controls like liquid supply temperature, flow rate, and granular valve actuation at the IT cabinet level, as well as cooling tower (CT) setpoints through a Gymnasium interface, with dynamic changes in workloads. This environment creates a multi-objective real-time optimization challenge balancing local thermal regulation and global energy efficiency, and also supports additional components like a heat recovery unit (HRU). We benchmark centralized and decentralized multi-agent RL approaches, demonstrate policy distillation into decision and regression trees for interpretable control, and explore LLM-based methods that explain control actions in natural language through an agentic mesh architecture designed to foster user trust and simplify system management. LC-Opt democratizes access to detailed, customizable liquid cooling models, enabling the ML community, operators, and vendors to develop sustainable data center liquid cooling control solutions.

Naug, Avisek [Hewlett Packard Enterprise]↗
NASA NTRS1972

Application of stepwise multiple regression techniques to inversion of Nimbus 'IRIS' observations.

Exploratory studies with Nimbus-3 infrared interferometer-spectrometer (IRIS) data indicate that, in addition to temperature, such meteorological parameters as geopotential heights of pressure surfaces, tropopause pressure, and tropopause temperature can be inferred from the observed spectra with the use of simple regression equations. The technique of screening the IRIS spectral data by means of stepwise regression to obtain the best radiation predictors of meteorological parameters is validated. The simplicity of application of the technique and the simplicity of the derived linear regression equations - which contain only a few terms - suggest usefulness for this approach. Based upon the results obtained, suggestions are made for further development and exploitation of the stepwise regression analysis technique.

Ohring, G.↗
DOE OSTI2021

Gaussian Process Regression for Aggregate Baseline Load Forecasting

Demand response (DR) is one of the most effective ways to maintain the reliability and improve the flexibility of power systems. Accurate forecasts of baseline loads are essential for DR programs. In the era of big data, machine learning-based approaches present a unique opportunity for baseline load forecasting. Thus, this paper presents a machine learning-based approach using a relatively less explored algorithm, Gaussian process regression (GPR), to forecast aggregate baseline loads. As such, a dataset was generated using a set of EnergyPlus simulations. Using the generated dataset, a GPR-based forecasting model was developed. In addition, support vector regression (SVR)-, artificial neural network (ANN)-, and averaging-based models were developed as baseline models for comparison. These models were compared in terms of accuracy, simplicity, and integrity. The prediction performance of the models showed that the GPR-based model is more accurate and reliable than the others. Such high performance shows the potential of the GPR in baseline load forecasting. GPR, therefore, can be used for DR applications.

Amasyali, Kadir↗
NASA NTRS2015

Improved Regression Analysis of Temperature-Dependent Strain-Gage Balance Calibration Data

An improved approach is discussed that may be used to directly include first and second order temperature effects in the load prediction algorithm of a wind tunnel strain-gage balance. The improved approach was designed for the Iterative Method that fits strain-gage outputs as a function of calibration loads and uses a load iteration scheme during the wind tunnel test to predict loads from measured gage outputs. The improved approach assumes that the strain-gage balance is at a constant uniform temperature when it is calibrated and used. First, the method introduces a new independent variable for the regression analysis of the balance calibration data. The new variable is designed as the difference between the uniform temperature of the balance and a global reference temperature. This reference temperature should be the primary calibration temperature of the balance so that, if needed, a tare load iteration can be performed. Then, two temperature{dependent terms are included in the regression models of the gage outputs. They are the temperature difference itself and the square of the temperature difference. Simulated temperature{dependent data obtained from Triumph Aerospace's 2013 calibration of NASA's ARC-30K five component semi{span balance is used to illustrate the application of the improved approach.

wind tunnel testing↗