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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Applying NIR and MIR spectroscopy for C and soil property prediction in northern cold-region ecosystems. Which approach works better?

Here, developing reliable predictions of soil attributes is necessary to understand northern cold-region climate-soil feedback. Calibration models using near-infrared (NIR) and mid-infrared (MIR) spectroscopy were developed to predict eight commonly measured soil properties for 119 soil samples representing a range of vegetation types, parent materials, and soil types spanning >23° of latitude from southeast Alaska to the Canadian high Arctic. In order to obtain a more accurate prediction, this study compared the performance of linear and non-linear calibration techniques, including lasso regression (Lasso), support vector machine (SVM), random forest (RF) and classic partial least squares (PLS) to predict different soil properties of these soils. Comparing the four models, we noticed that their performance was quite similar for MIR overall, while NIR achieved better results with a PLS model for our dataset. PLS coupled with MIR showed a better performance for soil parameters, such as total organic carbon (TOC), total nitrogen (TN), cation exchange capacity (CEC) and clay (R-squared of 0.9, 0.81, 0.80, and 0.84) when compared with NIR (R-squared of 0.85, 0.72, 0.81 and 0.68). However, using either MIR or NIR spectroscopy, PLS predictions for bulk density (BD) and sand content were not accurate. The variable importance analysis based on the PLS model successfully estimated the relative contribution of wavelengths influencing soil property predictions most. Overall, TOC, TN, CEC and clay mineral predictions are closely related to the occurrence of specific spectral bands in the MIR region. For example, wavelengths at 2978 and 1761 cm -1 for TOC and TN, as well as at 3064 cm -1 for CEC, were selected as the most influential predictor variables. We demonstrated that MIR spectroscopy is a powerful tool for more extensive monitoring in soils of the northern cold climate region; however, NIR could be utilized for rapid estimates when the highest accuracy is not essential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

High-dimensional multivariate autoregressive model estimation of human electrophysiological data using fMRI priors

Multivariate autoregressive (MVAR) model estimation enables assessment of causal interactions in brain networks. However, accurately estimating MVAR models for high-dimensional electrophysiological recordings is challenging due to the extensive data requirements. Hence, the applicability of MVAR models for study of brain behavior over hundreds of recording sites has been very limited. Prior work has focused on different strategies for selecting a subset of important MVAR coefficients in the model to reduce the data requirements of conventional least-squares estimation algorithms. Here we propose incorporating prior information, such as resting state functional connectivity derived from functional magnetic resonance imaging, into MVAR model estimation using a weighted group least absolute shrinkage and selection operator (LASSO) regularization strategy. The proposed approach is shown to reduce data requirements by a factor of two relative to the recently proposed group LASSO method of Endemann et al (Neuroimage 254:119057, 2022) while resulting in models that are both more parsimonious and more accurate. The effectiveness of the method is demonstrated using simulation studies of physiologically realistic MVAR models derived from intracranial electroencephalography (iEEG) data. The robustness of the approach to deviations between the conditions under which the prior information and iEEG data is obtained is illustrated using models from data collected in different sleep stages. This approach allows accurate effective connectivity analyses over short time scales, facilitating investigations of causal interactions in the brain underlying perception and cognition during rapid transitions in behavioral state.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Interpreting Write Performance of Supercomputer I/O Systems with Regression Models

This work seeks to advance the state of the art in HPC I/O performance analysis and interpretation. In particular, we demonstrate effective techniques to: (1) model output performance in the presence of I/O interference from production loads; (2) build features from write patterns and key parameters of the system architecture and configurations; (3) employ suitable machine learning algorithms to improve model accuracy. We train models with five popular regression algorithms and conduct experiments on two distinct production HPC platforms. We find that the lasso and random forest models predict output performance with high accuracy on both of the target systems. We also explore use of the models to guide adaptation in I/O middleware systems, and show potential for improvements of at least 15% from model-guided adaptation on 70% of samples, and improvements up to 10× on some samples for both of the target systems.

Xie, Bing↗
DOE OSTI2024

Spike-and-Slab Shrinkage Priors for Structurally Sparse Bayesian Neural Networks

Network complexity and computational efficiency have become increasingly significant aspects of deep learning. Sparse deep learning addresses these challenges by recovering a sparse representation of the underlying target function by reducing heavily overparameterized deep neural networks. Specifically, deep neural architectures compressed via structured sparsity (e.g., node sparsity) provide low-latency inference, higher data throughput, and reduced energy consumption. In this article, we explore two well-established shrinkage techniques, Lasso and Horseshoe, for model compression in Bayesian neural networks (BNNs). To this end, we propose structurally sparse BNNs, which systematically prune excessive nodes with the following: 1) spike-and-slab group Lasso (SS-GL) and 2) SS group Horseshoe (SS-GHS) priors, and develop computationally tractable variational inference, including continuous relaxation of Bernoulli variables. We establish the contraction rates of the variational posterior of our proposed models as a function of the network topology, layerwise node cardinalities, and bounds on the network weights. Furthermore, we empirically demonstrate the competitive performance of our models compared with the baseline models in prediction accuracy, model compression, and inference latency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Bayesian chain graph models to characterize microbe-environment dynamics

Microbiome data require statistical models that can simultaneously decode microbes' reaction to the environment and interactions among microbes. While a multiresponse linear regression model seems like a straight-forward solution, we argue that treating it as a graphical model is problematic given that the regression coefficient matrix does not encode the conditional dependence structure between response and predictor nodes. This observation is especially important in biological settings when we have prior knowledge on the edges from specific experimental interventions that can only be properly encoded under a conditional dependence model. Here, we propose a chain graph model with two sets of nodes (predictors and responses) whose solution yields a graph with edges that indeed represent conditional dependence, thus agreeing with the experimenter's intuition on the average behavior of nodes under treatment. The solution to our model is sparse via the Bayesian linear regression (LASSO). In addition, we propose an adaptive extension so that different shrinkages can be applied to different edges to incorporate edge-specific prior knowledge. Our model is computationally inexpensive through an efficient Gibbs sampling algorithm and can account for binary, counting, and compositional responses via an appropriate hierarchical structure. We test the performance of our model in a variety of simulated datasets, thereby showing superior performance to state-of-the-art approaches. We further apply our model to human gut and soil microbial compositional datasets, and we highlight that CG-LASSO can estimate biologically meaningful network structures in the data.

compositional data↗
DOE OSTI2023

wrfhydro

This dataset contains a continuous WRF-Hydro simulation for the CACTI field campaign. The simulated period is 1-Aug-2018 through 21-Mar-2019 with hourly model output. The simulation is made with two grids that match the two outer LASSO-CACTI grids, with 7.5 km and 2.5 km grid spacings. Forcing data for WRF-Hydro was obtained from the ERA5-Land product. Values from this WRF-Hydro simulation were used to initialize the soil state for each LASSO-CACTI simulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Short-term nodal load forecasting based on machine learning techniques

This paper introduces an advanced Short-term Nodal Load Forecasting (STNLF) method that forecasts nodal load profiles for the next day in power systems, based on the combined use of three machine learning techniques. Least Absolute Shrinkage and Selection Operator (LASSO) is employed to reduce the number of features for a single nodal load forecasting. Principal Component Analysis (PCA) is used to capture the features of historical loads in low-dimensional space compared to the original high-dimensional load space where features are barely possible to depict. Additionally, Bayesian Ridge Regression (BRR) is utilized to decide the parameters of the prediction model from a statistics perspective. Tests based on modified PJM load data demonstrate the effectiveness of the proposed STNLF method compared to the state-of-the-art General Regression Neural Network (GRNN) method. Moreover, the reliability of the day-ahead Unit Commitment (UC) solution is shown to have been improved, based on the forecasted load data using the proposed STNLF method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Leveraging hyperspectral phenotyping for accurate, non-destructive prediction of metabolite profiles in poplar under drought stress

Accurately predicting drought tolerance in woody perennial bioenergy crops is critical for sustainable biomass production under fluctuating precipitation. Hyperspectral imaging (HSI) in the visible-near-infrared (VNIR) and shortwave-infrared (SWIR) ranges offers a promising approach for predicting plant biochemical traits, yet its application in metabolite profiling remains underexplored. We integrated VNIR+SWIR HSI with untargeted metabolomics to investigate drought-induced metabolic shifts in Populus leaves from eight Populus genotypes. Metabolite profiling identified 127 compounds, with 73 showing significant drought responses spanning amino acids (AA), carbohydrates (CHO), phenolic glycosides (PG), organic acids (OA), fatty acids and alcohols (FA), terpenes (T), phenolic metabolites (P), and unclassified metabolites. Spectral analysis revealed consistently higher reflectance across VNIR and SWIR wavelengths in drought-stressed plants, corresponding with increased accumulation of AA and reduced CHO and PG levels. Least absolute shrinkage and selection operator (LASSO) regression modeling identified robust spectral predictors of metabolite concentrations, associating VNIR wavelengths (500–700 nm) predominantly with AA and P, whereas SWIR wavelengths (1680–1700 nm) reliably predicted CHO, OA, and T. Several stable spectral-metabolite associations persisted across the two watering regimes (drought vs. well-watered), highlighting their potential as spectral biomarkers for non-destructive stress monitoring. Minimal genotype-specific variation suggests that observed spectral and metabolic responses were driven primarily by environmental factors, likely reflecting limited genetic diversity among the commercial Populus genotypes examined. This work establishes VNIR+SWIR hyperspectral imaging as a powerful, non-destructive phenotyping tool for precision monitoring and targeted improvement of drought resilience in bioenergy crops.

Biochemical trait prediction↗
DOE OSTI2022

Glassoformer: A Query-Sparse Transformer for Post-Fault Power Grid Voltage Prediction

Here, we propose GLassoformer, a novel and efficient transformer architecture leveraging group Lasso regularization to reduce the number of queries of the standard self-attention mechanism. Due to the sparsified queries, GLassoformer is more computationally efficient than the standard transformers. On the power grid post-fault voltage prediction task, GLasso-former shows remarkably better prediction than many existing benchmark algorithms in terms of accuracy and stability.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Understanding Processes Controlling the Temporal and Spatial Variations of PBL Structures Over the ARM SGP Site

The surface heat, moisture, and momentum fluxes are transferred to the atmosphere above through the planetary boundary layer (PBL), where vertical mixing due to turbulent eddies of different sizes plays critical roles. Therefore, reliably representing PBL processes in numerical models is critical for weather, climate, and air quality prediction. Currently, there are over ten PBL schemes that are selectable within the advanced research version of the Weather Research and Forecasting (WRF) model, indicative of the challenges in capturing the impacts of turbulence within the PBL in models. Further improvements in PBL parameterizations are needed for both weather and climate models, as emphasized in many recent national reports, but require an advanced understanding of the underlying boundary layer processes from observations. This project takes advantage of Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) investments in the atmospheric boundary layer observations and Large-Eddy Simulation (LES) ARM Symbiotic Simulation and Observation (LASSO) simulations to characterize PBL structures, understand key physical processes controlling the mixed layer development, and to evaluate PBL parameterization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Generation of Data-Driven Expected Energy Models for Photovoltaic Systems

Although unique expected energy models can be generated for a given photovoltaic (PV) site, a standardized model is also needed to facilitate performance comparisons across fleets. Current standardized expected energy models for PV work well with sparse data, but they have demonstrated significant over-estimations, which impacts accurate diagnoses of field operations and maintenance issues. This research addresses this issue by using machine learning to develop a data-driven expected energy model that can more accurately generate inferences for energy production of PV systems. Irradiance and system capacity information was used from 172 sites across the United States to train a series of models using Lasso linear regression. The trained models generally perform better than the commonly used expected energy model from international standard (IEC 61724-1), with the two highest performing models ranging in model complexity from a third-order polynomial with 10 parameters (Radj2 = 0.994) to a simpler, second-order polynomial with 4 parameters (Radj2=0.993), the latter of which is subject to further evaluation. Subsequently, the trained models provide a more robust basis for identifying potential energy anomalies for operations and maintenance activities as well as informing planning-related financial assessments. We conclude with directions for future research, such as using splines to improve model continuity and better capture systems with low (≤1000 kW DC) capacity.

14 SOLAR ENERGY↗
DOE OSTI2021

Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**

Abstract The delicate interplay of covalent and non‐covalent interactions in proteins is inherently quantum mechanical and highly dynamic in nature. To directly interrogate the evolving nature of the electronic structure of proteins, we carry out 100‐ps‐scale ab initio molecular dynamics simulations of three representative small proteins with range‐separated hybrid density functional theory. We quantify the nature and length‐scale of the coupling of residue‐specific charge probability distributions in these proteins. While some nonpolar residues exhibit expectedly narrow charge distributions, most polar and charged residues exhibit broad, multimodal distributions. Even for nonpolar residues, we observe sequence‐specific deviations corresponding to charge accumulation or depletion that would be challenging to capture in a fixed charge force field. We quantify the effect of residue‐residue interactions on charge distributions first with linear cross‐correlations. We then show how additional insight can be gained from evaluating the mutual information of charge distributions. We show that a significant number of residues couple most strongly with residues that are distant in both sequence and space over a range of secondary structures including α‐helical, β‐sheet, disulfide bridging, and lasso motifs. The mutual information analysis is necessary to capture coupling between some polar and charged residues that would be otherwise missed.

Yang, Zhongyue↗
DOE OSTI2022

Resolving extreme jet substructure

We study the effectiveness of theoretically-motivated high-level jet observables in the extreme context of jets with a large number of hard sub-jets (up to N = 8). Previous studies indicate that high-level observables are powerful, interpretable tools to probe jet substructure for N ≤ 3 hard sub-jets, but that deep neural networks trained on low-level jet constituents match or slightly exceed their performance. We extend this work for up to N = 8 hard sub-jets, using deep particle-flow networks (PFNs) and Transformer based networks to estimate a loose upper bound on the classification performance. A fully-connected neural network operating on a standard set of high-level jet observables, 135 N-subjetiness observables and jet mass, reach classification accuracy of 86.90%, but fall short of the PFN and Transformer models, which reach classification accuracies of 89.19% and 91.27% respectively, suggesting that the constituent networks utilize information not captured by the set of high-level observables. We then identify additional high-level observables which are able to narrow this gap, and utilize LASSO regularization for feature selection to identify and rank the most relevant observables and provide further insights into the learning strategies used by the constituent-based neural networks. The final model contains only 31 high-level observables and is able to match the performance of the PFN and approximate the performance of the Transformer model to within 2%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Construction of two-dimensional topological field theories with non-invertible symmetries

We construct the defining data of two-dimensional topological field theories (TFTs) enriched by non-invertible symmetries/topological defect lines. Simple formulae for the three-point functions and the lasso two-point functions are derived, and crossing symmetry is proven. The key ingredients are open-to-closed maps and a boundary crossing relation, by which we show that a diagonal basis exists in the defect Hilbert spaces. We then introduce regular TFTs, provide their explicit constructions for the Fibonacci, Ising and Haagerup $\mathscr{H}$ 3 fusion categories, and match our formulae with previous bootstrap results. We end by explaining how non-regular TFTs are obtained from regular TFTs via generalized gauging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Smoothed Augmented Lagrangian Framework for Convex Optimization with Nonsmooth Constraints

Augmented Lagrangian (AL) methods have proven remarkably useful in solving optimization problems with complicated constraints. The last decade has seen the development of overall complexity guarantees for inexact AL variants. Yet, a crucial gap persists in addressing nonsmooth convex constraints. To this end, we present a smoothed augmented Lagrangian (AL) framework where nonsmooth terms are progressively smoothed with a smoothing parameter $\eta _k$ . The resulting AL subproblems are $\eta _k$ -smooth, allowing for leveraging accelerated schemes. By a careful selection of the inexactness level $\epsilon _k$ (for inexact subproblem resolution), the penalty parameter $\rho _k$ , and smoothing parameter $\eta _k$ at epoch k, we derive rate and complexity guarantees of $\tilde{\mathcal {O}}(1/{\varepsilon }^{3/2})$ and $\tilde{\mathcal {O}}(1/{\varepsilon })$ in convex and strongly convex regimes for computing an ${\varepsilon }$ -optimal solution, when $\rho _k$ increases at a geometric rate, a significant improvement over the best available guarantees for AL schemes for convex programs with nonsmooth constraints. Analogous guarantees are developed for settings with $\rho _k = \rho$ as well as $\eta _k = \eta$ . Preliminary numerics on a fused Lasso problem display promise.

augmented Lagrangian↗
DOE OSTI2021

Multisublattice cluster expansion study of short-range ordering in iron-substituted strontium titanate

Owing to the challenges in obtaining realistic atomic configurations in large chemical phase spaces, it is not straightforward to describe structure–property relations in materials exhibiting configurational disorder. One example is iron-substituted strontium titanate (SrTi 1–x Fe x O 3–d , STF), a promising perovskite-derivative cathode material in solid oxide fuel cells that exhibits full solid solubility 0 ≤ x ≤ 1 and a tendency to exhibit short-range order. Here we demonstrate a multisublattice cluster expansion (CE) framework and apply it to STF across the full composition range. The CE approach is distinct from more traditional CE formulations in that clusters are defined explicitly by the chemical species distributed among multiple sublattices, rather than via cluster functions of occupation variables with decoration. The modified CE approach makes it easy to distinguish meaningful chemical interactions that are harder to extract from conventional CE, since for the latter chemical identity in a cluster is expressed as a product of site occupations. The least absolute shrinkage and selection operator (LASSO) is implemented as a regression analysis tool to select key clusters and avoid overfitting. We demonstrate this formulation on STF, and show that it can accurately predict configurational energies in comparison to conventional CE. From the key clusters, we identify that short-range ordering between substitutional Fe and oxygen vacancies (V O ) results in the formation of Fe–VO strings. In addition, we consider the stability of STF through CE-based Monte Carlo (MC) simulations and confirm the presence of superstructures that were previously observed in transmission electron microscopy. In this work, analysis of atomic configurations from MC samples reveals variations in the oxidation state of Fe atoms, which can be explained by the ordering tendency of Fe and V O . The cluster description and selection formalism described here may be applied to other disordered multisublattice systems for accurate and efficient material modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Residential Demand Flexibility: Modeling Occupant Behavior using Sociodemographic Predictors

Demand flexibility (DF) has the potential to increase the saturation of renewables in the grid and reduce operating costs for both utilities and customers. However, less than 8% of U.S. residential electric customers are enrolled in DF programs. A major research gap on this topic is an uneven understanding of behavioral drivers of electricity use and DF program participation at the household level. In this study, we employ machine learning models to predict residential occupant behavior in activities relevant to DF. We model occupants' extensive decisions (i.e., choice of action) and intensive behaviors (i.e., amount of time spent) during peak and off-peak time periods using the publicly available American Time Use Survey, which includes activities data for approximately 200,000 respondents. In our machine learning models, predictions for both extensive and intensive behavior fell within a +/-20% error margin at the aggregate level. We identify 13 key sociodemographic predictors of DF-related intensive behavior using LASSO inference and beta coefficient ranking. However, these top predictors differ by activity, suggesting potential scope for differential user targeting for DF events and technologies during program design. This work also contributes to understanding when and who might adopt these DF technologies based on their daily routine activities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Application of machine learning for optical emission spectroscopy data in NAGDIS-II

In this study, we applied machine learning to optical emission spectroscopy (OES) data and device parameters from the linear plasma device NAGDIS-II to explore the potential application of machine learning for predicting electron density, $n$ e , and temperature, $T$ e . The covered ranges of $n$ e and $T$ e , which were measured by an electrostatic probe, are 3.6 × 10 17 –2.4 × 10 19 m -3 and 0.3–7.1 eV, respectively. A three hidden layer neural network (NN) is introduced to model the relationship between $n$ e /$T$ e and the combination of line intensities, radial position, and device parameters. It is shown that the errors in $n$ e and $T$ e become 18.0 and 18.8%, respectively, which were almost the same level for the electrostatic probe, using all available data. Lasso regression and greedy algorithm are used to select the necessary line emissions. In conclusion, it is shown that four- or five-line intensities are sufficient to obtain almost the same quality as the one with all the other lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗