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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Disentangling ferroelectric domain wall geometries and pathways in dynamic piezoresponse force microscopy via unsupervised machine learning

In this work, domain switching pathways in ferroelectric materials visualized by dynamic piezoresponse force microscopy (PFM) are explored via variational autoencoder, which simplifies the elements of the observed domain structure, crucially allowing for rotational invariance, thereby reducing the variability of local polarization distributions to a small number of latent variables. For small sampling window sizes the latent space is degenerate, and variability is observed only in the direction of a single latent variable that can be identified with the presence of domain wall. For larger window sizes, the latent space is 2D, and the disentangled latent variables can be generally interpreted as the degree of switching and complexity of domain structure. Applied to multiple consecutive PFM images acquired while monitoring domain switching, the polarization switching mechanism can thus be visualized in the latent space, providing insight into domain evolution mechanisms and their correlation with the microstructure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Towards interpretable Cryo-EM: disentangling latent spaces of molecular conformations

Molecules are essential building blocks of life and their different conformations (i.e., shapes) crucially determine the functional role that they play in living organisms. Cryogenic Electron Microscopy (cryo-EM) allows for acquisition of large image datasets of individual molecules. Recent advances in computational cryo-EM have made it possible to learn latent variable models of conformation landscapes. However, interpreting these latent spaces remains a challenge as their individual dimensions are often arbitrary. The key message of our work is that this interpretation challenge can be viewed as an Independent Component Analysis (ICA) problem where we seek models that have the property of identifiability. That means, they have an essentially unique solution, representing a conformational latent space that separates the different degrees of freedom a molecule is equipped with in nature. Thus, we aim to advance the computational field of cryo-EM beyond visualizations as we connect it with the theoretical framework of (nonlinear) ICA and discuss the need for identifiable models, improved metrics, and benchmarks. Moving forward, we propose future directions for enhancing the disentanglement of latent spaces in cryo-EM, refining evaluation metrics and exploring techniques that leverage physics-based decoders of biomolecular systems. Moreover, we discuss how future technological developments in time-resolved single particle imaging may enable the application of nonlinear ICA models that can discover the true conformation changes of molecules in nature. The pursuit of interpretable conformational latent spaces will empower researchers to unravel complex biological processes and facilitate targeted interventions. This has significant implications for drug discovery and structural biology more broadly. More generally, latent variable models are deployed widely across many scientific disciplines. Thus, the argument we present in this work has much broader applications in AI for science if we want to move from impressive nonlinear neural network models to mathematically grounded methods that can help us learn something new about nature.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Generalization error guaranteed auto-encoder-based nonlinear model reduction for operator learning

Many physical processes in science and engineering are naturally represented by operators between infinite-dimensional function spaces. The problem of operator learning, in this context, seeks to extract these physical processes from empirical data, which is challenging due to the infinite or high dimensionality of data. An integral component in addressing this challenge is model reduction, which reduces both the data dimensionality and problem size. In this paper, we utilize low-dimensional nonlinear structures in model reduction by investigating Auto-Encoder-based Neural Network (AENet). AENet first learns the latent variables of the input data and then learns the transformation from these latent variables to corresponding output data. Our numerical experiments validate the ability of AENet to accurately learn the solution operator of nonlinear partial differential equations. Furthermore, we establish a mathematical and statistical estimation theory that analyzes the generalization error of AENet. Finally, our theoretical framework shows that the sample complexity of training AENet is intricately tied to the intrinsic dimension of the modeled process, while also demonstrating the robustness of AENet to noise.

Auto-encoder↗
DOE OSTI2021

Decoding the shift-invariant data: applications for band-excitation scanning probe microscopy *

A shift-invariant variational autoencoder (shift-VAE) is developed as an unsupervised method for the analysis of spectral data in the presence of shifts along the parameter axis, disentangling the physically-relevant shifts from other latent variables. Using synthetic data sets, we show that the shift-VAE latent variables closely match the ground truth parameters. The shift VAE is extended towards the analysis of band-excitation piezoresponse force microscopy data, disentangling the resonance frequency shifts from the peak shape parameters in a model-free unsupervised manner. The extensions of this approach towards denoising of data and model-free dimensionality reduction in imaging and spectroscopic data are further demonstrated. This approach is universal and can also be extended to analysis of x-ray diffraction, photoluminescence, Raman spectra, and other data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data driven discovery and quantification of hyperspectral leaf reflectance phenotypes across a maize diversity panel

Abstract Estimates of plant traits derived from hyperspectral reflectance data have the potential to efficiently substitute for traits, which are time or labor intensive to manually score. Typical workflows for estimating plant traits from hyperspectral reflectance data employ supervised classification models that can require substantial ground truth datasets for training. We explore the potential of an unsupervised approach, autoencoders, to extract meaningful traits from plant hyperspectral reflectance data using measurements of the reflectance of 2151 individual wavelengths of light from the leaves of maize ( Zea mays ) plants harvested from 1658 field plots in a replicated field trial. A subset of autoencoder‐derived variables exhibited significant repeatability, indicating that a substantial proportion of the total variance in these variables was explained by difference between maize genotypes, while other autoencoder variables appear to capture variation resulting from changes in leaf reflectance between different batches of data collection. Several of the repeatable latent variables were significantly correlated with other traits scored from the same maize field experiment, including one autoencoder‐derived latent variable (LV8) that predicted plant chlorophyll content modestly better than a supervised model trained on the same data. In at least one case, genome‐wide association study hits for variation in autoencoder‐derived variables were proximal to genes with known or plausible links to leaf phenotypes expected to alter hyperspectral reflectance. In aggregate, these results suggest that an unsupervised, autoencoder‐based approach can identify meaningful and genetically controlled variation in high‐dimensional, high‐throughput phenotyping data and link identified variables back to known plant traits of interest.

Tross, Michael C.↗
DOE OSTI2024

Application of Partial Least Squares Approaches to Pyroprocessing ER Data

Multivariate approaches show promise for application to process monitoring for safeguards of pyroprocessing. Past MPACT work explored the application of Principal Component Analysis (PCA) to detect off-normal conditions in pyroprocessing electrorefiner (ER) data from in the Hot Fuel Examination Facility (HFEF) at Idaho National Laboratory (INL) known as the Scalable Pyrochemical Recycling testbed (SPyRe) ER. PCA, however, does not consider the output variables. In FY24, multivariate analysis was extended from PCA to Partial Least Squares (PLS) analysis. PLS maximizes the variance between both the input signals and output variables. In the case of this work, PLS was applied in two different manners: Predictive PLS and Discriminant PLS. Predictive PLS maximizes the covariance between the process variables of the ER and the measured U concentration from in-situ voltammetry. Discriminant PLS maximizes the covariance between the process variables and a set of training process “states” such as known off-normal conditions. By projecting into the latent variable space in PLS, the process variables can be regressed onto the outputs and predictions can be made for new data sets. In this work, by applying predictive PLS, a penalized non-linear PLS approach was able to make predictions of concentration based on test and training data and detect when operations were off-normal. However, the predictive PLS does not classify the signals to which off-normal operations are attributable. Discriminant PLS can be used to classify off-normal operations but is inadequate to properly classify specific off-normal classes like power supply faults when the Discriminant PLS model is only specifically trained to detect that off-normal class. When all faults are trained against the observation data, all three operational classes are accurately classified and distinguished. Thus, future application of latent variable techniques should not select any given method, but should use a mixture of PCA, Predictive PLS, and Discriminant PLS.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Full event particle-level unfolding with variable-length latent variational diffusion

The measurements performed by particle physics experiments must account for the imperfect response of the detectors used to observe the interactions. One approach, unfolding, statistically adjusts the experimental data for detector effects. Recently, generative machine learning models have shown promise for performing unbinned unfolding in a high number of dimensions. However, all current generative approaches are limited to unfolding a fixed set of observables, making them unable to perform full-event unfolding in the variable dimensional environment of collider data. A novel modification to the variational latent diffusion model (VLD) approach to generative unfolding is presented, which allows for unfolding of high- and variable-dimensional feature spaces. The performance of this method is evaluated in the context of semi-leptonic t\bar{t} t t ‾ production at the Large Hadron Collider.

Shmakov, Alexander↗
DOE OSTI2021

Machine learning of Kondo physics using variational autoencoders and symbolic regression

In this work, we employ variational autoencoders to extract physical insight from a dataset of one-particle Anderson impurity model spectral functions. Autoencoders are trained to find a low-dimensional, latent space representation that faithfully characterizes each element of the training set, as measured by a reconstruction error. Variational autoencoders, a probabilistic generalization of standard autoencoders, further condition the learned latent space to promote highly interpretable features. In our study, we find that the learned latent variables strongly correlate with well known, but nontrivial, parameters that characterize emergent behaviors in the Anderson impurity model. In particular, one latent variable correlates with particle-hole asymmetry, while another is in near one-to-one correspondence with the Kondo temperature, a dynamically generated low-energy scale in the impurity model. Using symbolic regression, we model this variable as a function of the known bare physical input parameters and "rediscover" the nonperturbative formula for the Kondo temperature. The machine learning pipeline we develop suggests a general purpose approach, which opens opportunities to discover new domain knowledge in other physical systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Universal image representation based on a multimodal graph

A system for classifying a target image with segments having attributes is provided. The system generates a graph for the target image that includes vertices representing segments of the image and edges representing relationships between the connected vertices. For each vertex, the system generates a subgraph that includes the vertex as a home vertex and neighboring vertices representing segments of the target image within a neighborhood of the segment represented by the home vertex. The system applies an autoencoder to each subgraph to generate latent variables to represent the subgraph. The system applies a machine learning algorithm to a feature vector comprising a universal image representation of the target image that is derived from the generated latent variables of the subgraphs to generate a classification for the target image.

Bremer, Peer-Timo↗
DOE OSTI2023

Universal image representation based on a multimodal graph

A system for classifying a target image with segments having attributes is provided. The system generates a graph for the target image that includes vertices representing segments of the image and edges representing relationships between the connected vertices. For each vertex, the system generates a subgraph that includes the vertex as a home vertex and neighboring vertices representing segments of the target image within a neighborhood of the segment represented by the home vertex. The system applies an autoencoder to each subgraph to generate latent variables to represent the subgraph. The system applies a machine learning algorithm to a feature vector comprising a universal image representation of the target image that is derived from the generated latent variables of the subgraphs to generate a classification for the target image.

Bremer, Peer-Timo↗
DOE OSTI2023

Finding simplicity: unsupervised discovery of features, patterns, and order parameters via shift-invariant variational autoencoders *

Abstract Recent advances in scanning tunneling and transmission electron microscopies (STM and STEM) have allowed routine generation of large volumes of imaging data containing information on the structure and functionality of materials. The experimental data sets contain signatures of long-range phenomena such as physical order parameter fields, polarization, and strain gradients in STEM, or standing electronic waves and carrier-mediated exchange interactions in STM, all superimposed onto scanning system distortions and gradual changes of contrast due to drift and/or mis-tilt effects. Correspondingly, while the human eye can readily identify certain patterns in the images such as lattice periodicities, repeating structural elements, or microstructures, their automatic extraction and classification are highly non-trivial and universal pathways to accomplish such analyses are absent. We pose that the most distinctive elements of the patterns observed in STM and (S)TEM images are similarity and (almost-) periodicity, behaviors stemming directly from the parsimony of elementary atomic structures, superimposed on the gradual changes reflective of order parameter distributions. However, the discovery of these elements via global Fourier methods is non-trivial due to variability and lack of ideal discrete translation symmetry. To address this problem, we explore the shift-invariant variational autoencoders (shift-VAEs) that allow disentangling characteristic repeating features in the images, their variations, and shifts that inevitably occur when randomly sampling the image space. Shift-VAEs balance the uncertainty in the position of the object of interest with the uncertainty in shape reconstruction. This approach is illustrated for model 1D data, and further extended to synthetic and experimental STM and STEM 2D data. We further introduce an approach for training shift-VAEs that allows finding the latent variables that comport to known physical behavior. In this specific case, the condition is that the latent variable maps should be smooth on the length scale of the atomic lattice (as expected for physical order parameters), but other conditions can be imposed. The opportunities and limitations of the shift VAE analysis for pattern discovery are elucidated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A deep learning-based workflow for fast prediction of 3D state variables in geological carbon storage: A dimension reduction approach

Deep learning (DL) models are extensively used as surrogate models for high-fidelity simulations of multiphase fluid flow in porous media at large scales, enabling fast forecasts of the spatial–temporal evolution of three-dimensional (3D) state variables in geological carbon storage (GCS). However, training these models in high-dimensional space remains computationally demanding and prone to overfitting because of limited training data. This paper presents a novel workflow to address these challenges by integrating dimension reduction (DR) methods. Here, the proposed workflow employed pre-trained DR models to extract the latent variables of geological models and state variables and utilized the multi-layer perceptron (MLP) for constructing mapping functions between the input and output variables in latent spaces. Subsequently, the pre-trained reconstruction models converted the MLP-predicted latent state variables to their original high-dimensional form. Furthermore, we proposed a novel strategy for the DR and reconstruction of 3D saturation fields to account for the unique data characteristics of sparsity, nonuniformity, and discontinuity. The proposed strategy applied PCA and inverse PCA for 2D average saturation fields and developed a DL-based 3D reconstruction model, leveraging three 2D average saturation fields as input to produce a 3D saturation field as output. The pre-training of DR and reconstruction models and training of MLP models were conducted on 84 Gulf of Mexico (GoM) simulations and evaluated on 12 testing simulations. Each simulation contained 720 monthly time steps, with the first 360 months as the injection period and the rest as the post-injection period. The proposed workflow, incorporating DR and DL models, accurately predicts the normalized 3D pressure fields, achieving mean square error (MSE) of 2.92 × 10 -7 compared to the ground truth obtained from a full-physics simulator. Furthermore, the proposed strategy outperformed PCA and convolutional autoencoder (CAE) models on 3D saturation fields, resulting in minor workflow prediction errors with an MSE of 2.93 × 10 -5 . The results suggest the proposed workflow provides sufficient predictive fidelity across temporal and spatial scales, and enables a speedup of 160 times compared to the full-physics simulator, facilitating improved decision-making and risk assessment for large-scale GCS management in real-time scenarios.

3D reconstruction model↗
DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantification of Lanthanides in a Molten Salt Reactor Surrogate Off-Gas Stream Using Laser-Induced Breakdown Spectroscopy

To enable the deployment of molten salt reactor technology, the development of off-gas treatment systems and advanced monitoring tools capable of operating with high temperatures and radiation fields while delivering near real-time information is necessary. Here, we aim to fulfill this requirement and proposes laser-induced breakdown spectroscopy (LIBS) for monitoring molten salt aerosol streams. A sheath gas measuring method was developed to protect optical elements from aerosol particles and to ensure a relatively constant aerosol stream for measurement. An aqueous system was studied to demonstrate the utility of LIBS for monitoring possible fission products in an aerosol stream: Gd, Nd, and Sm up to 2000 parts per million (ppm). A calibration model was built using partial least squares (PLS) regression with five, six, and nine latent variables for Gd, Nd, and Sm, respectively. This calibration model successfully estimated the concentrations of three test samples, which were validated with inductively charged plasma optical emission spectroscopy measurements at a 99.9% confidence interval. To enhance these models, a genetic algorithm was used to filter the spectra before entering the PLS model, thereby limiting the spectral features being regressed to those with greater correlations to concentration. This allowed for the number of latent variables used in the PLS models to be reduced to four, three, and three for Gd, Nd, and Sm, respectively. Finally, the genetic algorithm-filtered PLS models were used to predict the concentrations of the aerosol stream on a real-time dataset and resulted in a 73%, 18%, and 25% improvement in root mean squared error of prediction compared to the original PLS models developed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Do automated vehicle (AV) enthusiasts value travel time differently from cautious travelers? an exploration of travelers’ attitudes towards AV

The anticipation of automated vehicles (AV) has resulted in diverse research topics, including understanding the adoption and usage of this emerging mode. Using attitudinal indicators, this paper identifies prevalent types of attitudes towards AV. It then explores the variation of those attitudes across different demographic groups and quantifies the influence of these attitudes on the preference for AV. The paper uses stated preference survey data collected among respondents of Chicago in 2019. The exploratory factor analysis of the attitudinal indicators identifies four factors, namely 'Cautious Travelers', 'Hedonists', 'Utilitarians', and 'Safety-First'. Next, the paper develops an integrated choice and latent variable model to test the influence of these four types of attitudes on the preference for AV. Finally, the results indicate that the cautious travelers associate higher Value of Travel Time (VOTT) to AV and enthusiasts associate lower VOTT to AV than a base model without such attitudes.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Do people spend travel time the way they think they would? a comparative study of generic and trip-specific travel time allocation using hybrid multiple discrete continuous (MDC) framework

Unlike driving alone, public transportation allows one to engage in extraneous activities while traveling – often referred to as travel-based multitasking. Research involving travel-based multitasking often relies on either generic (i.e. not related to an actual trip) or revealed (i.e. related to an executed trip) data. The data collected for this study provided a unique opportunity to compare the generic and trip-specific preferences while traveling on public transportation. To this end, the study develops two integrated choice and latent variable models with multiple discrete-continuous (MDC) kernels to simultaneously model the activity selection and the time allocation for generic and trip-specific data, respectively. According to the results the trip-specific data could identify more nuances in the travel-based multitasking behavior than the generic data. Finally, the heterogeneity identified by the developed models will be helpful for the transit operators in providing appropriate facilities (e.g. internet access, reading lights) along various transit corridors.

99 GENERAL AND MISCELLANEOUS↗
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 OSTI2022

Autoencoder Neural Network for chemically reacting systems

Incorporating detailed chemical kinetic models is critical for accurate simulations of reacting flows. However, detailed models involve a large number of thermochemical (TC) state variables. Solving the governing equations to evolve these TC variables becomes impractical for real-world applications. In this work, we propose an autoencoder (AE) neural network (NN)-based reduced model to accelerate such simulations. The AE NN is first trained to find a low-dimensional latent representation of the TC states. Then, the evolving state of a chemical system can be tracked by solving the equations of the latent variables instead of the original TC equations. We demonstrate the reduced model in a syngas CO/H 2 combustion system, using training data collected from canonical perfectly stirred reactors (PSRs). It is found that the AE model can reduce the dimension of the combustion system from 12 to 2 while maintaining low reconstruction error and excellent elemental mass conservation for the test dataset. In the a posteriori test, the combustion states obtained from solving the two latent equations are compared to those from solving the 12 equations of the full model. The AE reduced method is found to be able to capture the diverse combustion states on the top two branches of the S-curve well including the extinction turning point, but with higher prediction errors for states near the ignition turning point.

97 MATHEMATICS AND COMPUTING↗