Search NASA⌕ Search

SEARCH · Search NASA

Results for “simulation datasets”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Efficient data-driven models for prediction and optimization of geothermal power plant operations

Increasing the capacity of geothermal energy as a renewable resource calls for development and deployment of efficient control and optimization technologies for geothermal power plants. A data-driven prediction and optimization model is presented as a cost-effective and efficient alternative to physics-based approach. The model predicts power output and operational cost by propagating the influence of control and disturbance variables within an artificial neural network (ANN). Numerical experiments with simulated and field data from a real geothermal power plant are first used to demonstrate the prediction performance of the ANN model. The model is then adopted to maximize the net predicted power production by automatically adjusting the working fluid circulation rate. The optimization performance of the model in evaluated using a thermodynamic flowsheet simulation model. The workflow is applied to model and control the effect of ambient temperature on an air-cooled binary cycle power plant, which is complex and costly to perform using a physics-based predictive model. As a result, the performance of the method is demonstrated by applying it to both simulated and field datasets from a binary cycle geothermal power plant.

15 GEOTHERMAL ENERGY↗
DOE OSTI2014

Detection and quantification of solute clusters in a nanostructured ferritic alloy

A series of simulated atom probe datasets were examined with a friends-of-friends method to establish the detection efficiency required to resolve solute clusters in the ferrite phase of a 14YWT nanostructured ferritic alloy. The size and number densities of solute clusters in the ferrite of the as-milled mechanically-alloyed condition and the stir zone of a friction stir weld were estimated with a prototype high-detection-efficiency (~80%) local electrode atom probe. High number densities, 1.8 × 10 24 m –3 and 1.2 × 10 24 m –3 , respectively of solute clusters containing between 2 and 9 solute atoms of Ti, Y and O and were detected for these two conditions. Furthermore, these results support first principle calculations that predicted that vacancies stabilize these Ti–Y–O– clusters, which retard diffusion and contribute to the excellent high temperature stability of the microstructure and radiation tolerance of nanostructured ferritic alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Aboveground biomass density models for NASA’s Global Ecosystem Dynamics Investigation (GEDI) lidar mission

NASA's Global Ecosystem Dynamics Investigation (GEDI) is collecting spaceborne full waveform lidar data with a primary science goal of producing accurate estimates of forest aboveground biomass density (AGBD). This paper presents the development of the models used to create GEDI's footprint-level (~25 m) AGBD (GEDI04_A) product, including a description of the datasets used and the procedure for final model selection. The data used to fit our models are from a compilation of globally distributed spatially and temporally coincident field and airborne lidar datasets, whereby we simulated GEDI-like waveforms from airborne lidar to build a calibration database. We used this database to expand the geographic extent of past waveform lidar studies, and divided the globe into four broad strata by Plant Functional Type (PFT) and six geographic regions. GEDI's waveform-to-biomass models take the form of parametric Ordinary Least Squares (OLS) models with simulated Relative Height (RH) metrics as predictor variables. From an exhaustive set of candidate models, we selected the best input predictor variables, and data transformations for each geographic stratum in the GEDI domain to produce a set of comprehensive predictive footprint-level models. We found that model selection frequently favored combinations of RH metrics at the 98th, 90th, 50th, and 10th height above ground-level percentiles (RH98, RH90, RH50, and RH10, respectively), but that inclusion of lower RH metrics (e.g. RH10) did not markedly improve model performance. Second, forced inclusion of RH98 in all models was important and did not degrade model performance, and the best performing models were parsimonious, typically having only 1-3 predictors. Third, stratification by geographic domain (PFT, geographic region) improved model performance in comparison to global models without stratification. Fourth, for the vast majority of strata, the best performing models were fit using square root transformation of field AGBD and/or height metrics. There was considerable variability in model performance across geographic strata, and areas with sparse training data and/or high AGBD values had the poorest performance. These models are used to produce global predictions of AGBD, but will be improved in the future as more and better training data become available.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A Multilayer Reservoir Thermal Stratification Module for Earth System Models

Thermal stratification in reservoirs is a critical process that regulates downstream riverine energy and biogeochemical cycling. Current stratification models either simplify reservoir geometry or neglecting the effects of reservoir operation. Here we present a new multi-layer reservoir stratification model that can be coupled to earth system models at regional or global scale. With a multi-layer vertical discretization, we introduce a newly developed storage-area-depth dataset to improve parameterization of advection processes in and out of the reservoir. The new model better represents vertical temperature gradient and subsequently temperature of water released to downstream. The stratification model is applied to 1400 reservoirs over the contiguous US and validated against observed surface, profile, and outflow temperature data over 130 reservoirs subjected to various levels of regulation. The Nash-Sutcliffe values are higher than 0.5 for about 77% of the validated reservoirs using surface temperature while the average values of root mean square error and bias are 3.6oC and -1.1oC, respectively. Using the new reservoir storage-area-depth dataset improves the simulation of surface temperature at over 69% of the validated reservoirs compared to using simplified reservoir geometry. The reservoir stratification model contributes to improving predictive understanding of anthropogenic impact on terrestrial hydrological, ecological and biogeochemical cycles.

Yigzaw, Wondmagegn↗
DOE OSTI2021

Comparison of potential drinking water source contamination across one hundred U.S. cities

Abstract Drinking water supplies of cities are exposed to potential contamination arising from land use and other anthropogenic activities in local and distal source watersheds. Because water quality sampling surveys are often piecemeal, regionally inconsistent, and incomplete with respect to unregulated contaminants, the United States lacks a detailed comparison of potential source water contamination across all of its large cities. Here we combine national-scale geospatial datasets with hydrologic simulations to compute two metrics representing potential contamination of water supplies from point and nonpoint sources for over a hundred U.S. cities. We reveal enormous diversity in anthropogenic activities across watersheds with corresponding disparities in the potential contamination of drinking water supplies to cities. Approximately 5% of large cities rely on water that is composed primarily of runoff from non-pristine lands (e.g., agriculture, residential, industrial), while four-fifths of all large cities that withdraw surface water are exposed to treated wastewater in their supplies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Disentangling multiple scattering with deep learning: application to strain mapping from electron diffraction patterns

Abstract A fast, robust pipeline for strain mapping of crystalline materials is important for many technological applications. Scanning electron nanodiffraction allows us to calculate strain maps with high accuracy and spatial resolutions, but this technique is limited when the electron beam undergoes multiple scattering. Deep-learning methods have the potential to invert these complex signals, but require a large number of training examples. We implement a Fourier space, complex-valued deep-neural network, FCU-Net, to invert highly nonlinear electron diffraction patterns into the corresponding quantitative structure factor images. FCU-Net was trained using over 200,000 unique simulated dynamical diffraction patterns from different combinations of crystal structures, orientations, thicknesses, and microscope parameters, which are augmented with experimental artifacts. We evaluated FCU-Net against simulated and experimental datasets, where it substantially outperforms conventional analysis methods. Our code, models, and training library are open-source and may be adapted to different diffraction measurement problems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Signal analysis of NEMS sensors at the output of a chromatography column

This article introduces a joined Bayesian estimation of gas samples issued from a gas chromatography column (GC) coupled with a NEMS sensor based on Giddings Eyring microscopic molecular stochastic model. The posterior distribution is sampled using a Monte Carlo Markov Chain and Gibbs sampling. Parameters are estimated using the posterior mean. This estimation scheme is finally applied on simulated and real datasets using this molecular stochastic forward model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Surrogate models to optimize plasma-assisted atomic layer deposition in high aspect ratio features

In this work, we explore surrogate models to optimize plasma enhanced atomic layer deposition (PEALD) in high aspect ratio features. In plasma-based processes such as PEALD and atomic layer etching (ALE), surface recombination can dominate the reactivity of plasma species with the surface, which can lead to unfeasibly long exposure times to achieve full conformality inside nanostructures like high aspect ratio vias. Using a synthetic dataset based on simulations of PEALD, we train artificial neural networks to predict saturation times based on cross section thickness data obtained for partially coated conditions. The results obtained show that just two experiments in undersaturated conditions contain enough information to predict saturation times within 10% of the ground truth. A surrogate model trained to determine whether surface recombination dominates the plasma–surface interactions in a PEALD process achieves 99% accuracy. This demonstrates that machine learning can provide a new pathway to accelerate the optimization of PEALD processes in areas such as microelectronics. Our approach can be easily extended to ALE and more complex structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Intensification of the East Asian summer monsoon lifecycle based on observation and CMIP6

Long-term changes in the East Asian summer monsoon (EASM) lifecycle since 1979 are analyzed based on observational datasets and historical simulations of the Coupled Model Intercomparison Project Phase 6 (CMIP6). According to the observation, the active and break phases of EASM have intensified resulting in a shorter but stronger rainy season, followed by a longer dry spell. This intensification in the active-phase precipitation is accompanied by increased lower tropospheric southwesterly wind and subsequent convergence of water vapor flux. These changes are accompanied by the widely reported westward extension of the North Pacific Subtropical High, which has been associated with the warming climate. CMIP6 models generally underestimated the observed intensification of the EASM lifecycle and the monsoon precipitation. However, some of the models did simulate the intensified EASM lifecycle similar to that observed. The result highlights the reasonable performance on EASM shown in some CMIP6 models and those simulations lend support to a dynamically-driven intensification of the EASM lifecycle in the warmer climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

SIDDA: SInkhorn Dynamic Domain Adaptation for image classification with equivariant neural networks

Modern neural networks (NNs) often do not generalize well in the presence of a ‘covariate shift’; that is, in situations where the training and test data distributions differ, but the conditional distribution of classification labels given the data remains unchanged. In such cases, NN generalization can be reduced to a problem of learning more robust, domain-invariant features. Domain adaptation (DA) methods include a broad range of techniques aimed at achieving this; however, these methods have struggled with the need for extensive hyperparameter tuning, which then incurs significant computational costs. In this work, we introduce SInkhorn Dynamic Domain Adaptation (SIDDA), an out-of-the-box DA training algorithm built upon the Sinkhorn divergence, that can achieve effective domain alignment with minimal hyperparameter tuning and computational overhead. We demonstrate the efficacy of our method on multiple simulated and real datasets of varying complexity, including simple shapes, handwritten digits, real astronomical observations, and remote sensing data. These datasets exhibit covariate shifts due to noise, blurring, differences between telescopes, and variations in imaging wavelengths. SIDDA is compatible with a variety of NN architectures, and it works particularly well in improving classification accuracy and model calibration when paired with symmetry-aware equivariant NNs (ENNs). We find that SIDDA consistently enhances the generalization capabilities of NNs, achieving up to a ${\approx}40\%$ improvement in classification accuracy on unlabeled target data, while also providing a more modest performance gain of $\lesssim 1\%$ on labeled source data. We also study the efficacy of DA on ENNs with respect to the varying group orders of the dihedral group DN, and find that the model performance improves as the degree of equivariance increases. Finally, if SIDDA achieves proper domain alignment, it also enhances model calibration on both source and target data, with the most significant gains in the unlabeled target domain—achieving over an order of magnitude improvement in the expected calibration error and Brier score. SIDDA’s versatility across various NN models and datasets, combined with its automated approach to domain alignment, has the potential to significantly advance multi-dataset studies by enabling the development of highly generalizable models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Influence of the Number of Tree Searches on Maximum Likelihood Inference in Phylogenomics

Maximum likelihood (ML) phylogenetic inference is widely used in phylogenomics. As heuristic searches most likely find suboptimal trees, it is recommended to conduct multiple (e.g., 10) tree searches in phylogenetic analyses. However, beyond its positive role, how and to what extent multiple tree searches aid ML phylogenetic inference remains poorly explored. Here, we found that a random starting tree was not as effective as the BioNJ and parsimony starting trees in inferring the ML gene tree and that RAxML-NG and PhyML were less sensitive to different starting trees than IQ-TREE. We then examined the effect of the number of tree searches on ML tree inference with IQ-TREE and RAxML-NG, by running 100 tree searches on 19,414 gene alignments from 15 animal, plant, and fungal phylogenomic datasets. We found that the number of tree searches substantially impacted the recovery of the best-of-100 ML gene tree topology among 100 searches for a given ML program. In addition, all of the concatenation-based trees were topologically identical if the number of tree searches was ≥10. Quartet-based ASTRAL trees inferred from 1 to 80 tree searches differed topologically from those inferred from 100 tree searches for 6/15 phylogenomic datasets. Lastly, our simulations showed that gene alignments with lower difficulty scores had a higher chance of finding the best-of-100 gene tree topology and were more likely to yield the correct trees.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Computer-assisted area detector masking

Area detectors have become the predominant type of detector for the rapid acquisition of X-ray diffraction, small-angle scattering and total scattering. These detectors record the scattering for a large area, giving each shot good statistical significance to the resulting scattered intensity I ( Q ) pattern. However, many of these detectors have pixel level defects, which cause error in the resulting one-dimensional patterns. In this work, new software to automatically find and mask these dead pixels and other defects is presented. This algorithm is benchmarked with both ideal simulated and experimental datasets.

Wright, Christopher J.↗
DOE OSTI2018

Model-Based Iterative Reconstruction for One-Sided Ultrasonic Nondestructive Evaluation

One-sided ultrasonic nondestructive evaluation (UNDE) is extensively used to characterize structures that need to be inspected and maintained from defects and flaws that could affect the performance of power plants, such as nuclear power plants. Most UNDE systems send acoustic pulses into the structure of interest, measure the received waveform, and use an algorithm to reconstruct the quantity of interest. The most widely used algorithm in UNDE systems is the synthetic aperture focusing technique (SAFT) because it produces acceptable results in real time. Thus, a few regularized inversion techniques with linear models have been proposed which can improve on SAFT, but they tend to make simplifying assumptions that do not address how to obtain reconstructions from large real datasets. In this paper, we propose a model-based iterative reconstruction (MBIR) algorithm designed for scanning UNDE systems. To further reduce some of the artifacts in the results, we enhance the forward model to account for the transmitted beam profile, the occurrence of direct arrival signals, and the correlation between scans from adjacent regions. Next, we combine the forward model with a spatially variant prior model to account for the attenuation of deeper regions. Moreover, we also present an algorithm to jointly reconstruct measurements from large datasets. Finally, using simulated and extensive experimental data, we show MBIR results and demonstrate how we can improve over SAFT as well as existing regularized inversion techniques.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Latent Laplacian Maximum Entropy Discrimination for Detection of High-Utility Anomalies

Data-driven anomaly detection methods suffer from the drawback of detecting all instances that are statistically rare, irrespective of whether the detected instances have realworld significance or not. In this paper, we are interested in the problem of specifically detecting anomalous instances that are known to have high real-world utility, while ignoring the low-utility statistically anomalous instances. To this end, we propose a novel method called Latent Laplacian Maximum Entropy Discrimination (LatLapMED) as a potential solution. This method uses the EM algorithm to simultaneously incorporate the Geometric Entropy Minimization principle for identifying statistical anomalies, and the Maximum Entropy Discrimination principle to incorporate utility labels, in order to detect highutility anomalies. Here, we apply our method in both simulated and real datasets to demonstrate that it has superior performance over existing alternatives that independently pre-process with unsupervised anomaly detection algorithms before classifying.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Anomaly Detection in Partially Observed Traffic Networks

This paper addresses the problem of detecting anomalous activity in traffic networks where the network is not directly observed. Given knowledge of what the node-tonode traffic in a network should be, any activity that differs significantly from this baseline would be considered anomalous. We propose a Bayesian hierarchical model for estimating the traffic rates and detecting anomalous changes in the network. The probabilistic nature of the model allows us to perform statistical goodness-of-fit tests to detect significant deviations from a baseline network. We show that due to the more defined structure of the hierarchical Bayesian model, such tests perform well even when the empirical models estimated by the EM algorithm are misspecified. Finally, we apply our model to both simulated and real datasets to demonstrate its superior performance over existing alternatives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantitative cross-species translators of cardiac myocyte electrophysiology: Model training, experimental validation, and applications

Animal experimentation is key in the evaluation of cardiac efficacy and safety of novel therapeutic compounds. However, interspecies differences in the mechanisms regulating excitation-contraction coupling can limit the translation of experimental findings from animal models to human physiology and undermine the assessment of drugs’ efficacy and safety. Here, we built a suite of translators for quantitatively mapping electrophysiological responses in ventricular myocytes across species. We trained these statistical operators using a broad dataset obtained by simulating populations of our biophysically detailed computational models of action potential and Ca 2+ transient in mouse, rabbit, and human. We then tested our translators against experimental data describing the response to stimuli, such as ion channel block, change in beating rate, and β-adrenergic challenge. We demonstrate that this approach is well suited to predicting the effects of perturbations across different species or experimental conditions and suggest its integration into mechanistic studies and drug development pipelines.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

A sequential DNN based Baseline Energy Prediction Framework with Long term Error Mitigation

In this paper,we aim to present a novel sequential framework containing two deep network architectures for baseline energy prediction, applied to a simulated commercial building dataset. We have observed that this sequential framework helps to improve long term prediction accuracy, there by mitigating prediction error accumulation over time. The proposed framework utilizes convolution layers to extract features from the input data space without changing spatial relations between variables. These features are memorized by tensor train based gated recurrent units for an accurate long-term prediction. Although, architecture comprising the amalgamation of convolution layers and memory cell have shown promising results in domains such as social media analysis, language modeling, video frame prediction and image recognition, this paper extends its scope to the context of energy applications. Furthermore, the addition of tensor train based gated recurrent units is motivated by the necessity of computational time reduction during the training process, there by making this framework more suitable for future in-field deployment. Lastly, results show the current framework outperforms other existing machine learning based methods, in both short-term and long-term prediction categories.

Chakraborty, Indrasis↗