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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Identifying microbial drivers in biological phenotypes with a Bayesian network regression model

Abstract In Bayesian Network Regression models, networks are considered the predictors of continuous responses. These models have been successfully used in brain research to identify regions in the brain that are associated with specific human traits, yet their potential to elucidate microbial drivers in biological phenotypes for microbiome research remains unknown. In particular, microbial networks are challenging due to their high dimension and high sparsity compared to brain networks. Furthermore, unlike in brain connectome research, in microbiome research, it is usually expected that the presence of microbes has an effect on the response (main effects), not just the interactions. Here, we develop the first thorough investigation of whether Bayesian Network Regression models are suitable for microbial datasets on a variety of synthetic and real data under diverse biological scenarios. We test whether the Bayesian Network Regression model that accounts only for interaction effects (edges in the network) is able to identify key drivers (microbes) in phenotypic variability. We show that this model is indeed able to identify influential nodes and edges in the microbial networks that drive changes in the phenotype for most biological settings, but we also identify scenarios where this method performs poorly which allows us to provide practical advice for domain scientists aiming to apply these tools to their datasets. BNR models provide a framework for microbiome researchers to identify connections between microbes and measured phenotypes. We allow the use of this statistical model by providing an easy‐to‐use implementation which is publicly available Julia package at https://github.com/solislemuslab/BayesianNetworkRegression.jl .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Nonconvex regularization for sparse neural networks

Convex ℓ 1 regularization using an infinite dictionary of neurons has been suggested for constructing neural networks with desired approximation guarantees, but can be affected by an arbitrary amount of over-parametrization. This can lead to a loss of sparsity and result in networks with too many active neurons for the given data, in particular if the number of data samples is large. As a remedy, in this paper, a nonconvex regularization method is investigated in the context of shallow ReLU networks: We prove that in contrast to the convex approach, any resulting (locally optimal) network is finite even in the presence of infinite data (i.e., if the data distribution is known and the limiting case of infinite samples is considered). Moreover, here we show that approximation guarantees and existing bounds on the network size for finite data are maintained.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

SREMI: Super-resolution electromagnetic imaging with single-channel ground-penetrating radar

High-resolution near-surface imaging has important applications in civil engineering, infrastructure inspection, military threat detection, geological characterization, and lunar and planetary exploration. Zero-offset, singlechannel ground penetrating radar (GPR) imaging is an established technique for near-surface target imaging and sensing but often suffers from low spatial resolution and imaging artifacts, especially of deep structures. In response, we formulate the GPR imaging as a dual-sparsity optimization problem, and develop a super-resolution electromagnetic imaging method based on a fast iterative shrinkage-thresholding algorithm. We develop our GPR imaging method in the framework of electromagnetic exploding-reflectors simulation theory, therefore the imaging method is computationally efficient. In this work, we demonstrate through synthetic and field data examples that our method can produce sharper, more reliable images with fewer artifacts compared with single-pass reverse-time migration GPR method, thus leading to improved near-surface interpretation and object identification.

58 GEOSCIENCES↗
DOE OSTI2025

Toward a Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry‐Informed Transfer Learning

Optimally designing applications of molten salts requires knowledge of their thermophysical properties over a wide range of temperatures and compositions. There exist significant gaps in existing databases and this data can be challenging to experimentally measure due to high temperatures, salt corrosivity, and salt hygroscopicity. Existing databases have been used to create Redlich–Kister (RK) models for mixture density showing improved accuracy with respect to ideal mixing assumptions, but these models require subcomponent data measurements for each new system, therefore lacking generality. In order to address generalizability and data sparsity, a transfer learning procedure is proposed to train deep neural networks (DNNs) using a combination of semi‐empirical relationships (RK), data from the thermophysical arm of the molten salt thermal properties database and universal ab initio properties of component mixtures taken from the joint automated repository for various integrated simulations (JARVIS) classical force‐field inspired descriptors database to predict density in molten salts. Herein, it is shown that DNNs predict molten salt density with an r 2 over 0.99 and a mean absolute percentage error under 1%, outperforming alternative methods.

inorganic materials↗
DOE OSTI2022

Enhanced detection of paramagnetic fluorine-19 magnetic resonance imaging agents using zero echo time sequence and compressed sensing

Fluorine-19 ( 19 F) magnetic resonance imaging (MRI) is an emerging technique offering specific detection of labeled cells in vivo. Lengthy acquisition times and modest signal-to-noise ratio (SNR) makes three-dimensional spin-density–weighted 19 F imaging challenging. Recent advances in tracer paramagnetic metallo-perfluorocarbon (MPFC) nanoemulsion probes have shown multifold SNR improvements due to an accelerated 19 F T 1 relaxation rate and a commensurate gain in imaging speed and averages. However, 19 F T 2 -reduction and increased linewidth limit the amount of metal additive in MPFC probes, thus constraining the ultimate SNR. To overcome these barriers, we describe a compressed sampling (CS) scheme, implemented using a “zero” echo time (ZTE) sequence, with data reconstructed via a sparsity-promoting algorithm. Our CS-ZTE scheme acquires k-space data using an undersampled spherical radial pattern and signal averaging. Image reconstruction employs off-the-shelf sparse solvers to solve a joint total variation and -norm regularized least square problem. To evaluate CS-ZTE, we performed simulations and acquired 19 F MRI data at 11.7 T in phantoms and mice receiving MPFC-labeled dendritic cells. For MPFC-labeled cells in vivo, we show SNR gains of ~6.3 × with 8-fold undersampling. We show that this enhancement is due to three mechanisms including undersampling and commensurate increase in signal averaging in a fixed scan time, denoising attributes from the CS algorithm, and paramagnetic reduction of T 1 . Importantly, 19 F image intensity analyses yield accurate estimates of absolute quantification of 19 F spins. Overall, the CS-ZTE method using MPFC probes achieves ultrafast imaging, a substantial boost in detection sensitivity, accurate 19 F spin quantification, and minimal image artifacts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Multifrontal Non-negative Matrix Factorization

Non-negative matrix factorization (Nmf) is an important tool in high-performance large scale data analytics with applications ranging from community detection, recommender system, feature detection and linear and non-linear unmixing. While traditional Nmf works well when the data set is relatively dense, however, it may not extract sufficient structure when the data is extremely sparse. Specifically, traditional Nmf fails to exploit the structured sparsity of the large and sparse data sets resulting in dense factors. We propose a new algorithm for performing Nmf on sparse data that we call multifrontal Nmf (Mf-Nmf) since it borrows several ideas from the multifrontal method for unconstrained factorization (e.g. LU and QR). We also present an efficient shared memory parallel implementation of Mf-Nmf and discuss its performance and scalability. We conduct several experiments on synthetic and realworld datasets and demonstrate the usefulness of the algorithm by comparing it against standard baselines. We obtain a speedup of 1.2x to 19.5x on 24 cores with an average speed up of 10.3x across all the real world datasets.

Sao, Piyush↗
DOE OSTI2024

Entanglement Renormalization for Quantum Field Theories with Discrete Wavelet Transforms

We propose an adaptation of Entanglement Renormalization for quantum field theories that, through the use of discrete wavelet transforms, strongly parallels the tensor network architecture of the Multiscale Entanglement Renormalization Ansatz (a.k.a. MERA). Our approach, called wMERA, has several advantages of over previous attempts to adapt MERA to continuum systems. In particular, (i) wMERA is formulated directly in position space, hence preserving the quasi-locality and sparsity of entanglers; and (ii) it enables a built-in RG flow in the implementation of real-time evolution and in computations of correlation functions, which is key for efficient numerical implementations. As examples, we describe in detail two concrete implementations of our wMERA algorithm for free scalar and fermionic theories in (1+1) spacetime dimensions. Possible avenues for constructing wMERAs for interacting field theories are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A proximal trust-region method for nonsmooth optimization with inexact function and gradient evaluations

Many applications require minimizing the sum of smooth and nonsmooth functions. For example, basis pursuit denoising problems in data science require minimizing a measure of data misfit plus an $\ell^1$-regularizer. Similar problems arise in the optimal control of partial differential equations (PDEs) when sparsity of the control is desired. Here, we develop a novel trust-region method to minimize the sum of a smooth nonconvex function and a nonsmooth convex function. Our method is unique in that it permits and systematically controls the use of inexact objective function and derivative evaluations. When using a quadratic Taylor model for the trust-region subproblem, our algorithm is an inexact, matrix-free proximal Newton-type method that permits indefinite Hessians. We prove global convergence of our method in Hilbert space and demonstrate its efficacy on three examples from data science and PDE-constrained optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Memory-efficient nonsmooth dynamic optimization using adaptive randomized compression

Dynamic optimization problems arise in many applications including flow control, full waveform inversion, and medical imaging. These problems are plagued by significant computational challenges. One such challenge — and the focus of this work — is the memory limitation induced by the size of the underlying dynamical system. In particular, the entire dynamic trajectory is required for derivative computation and therefore must be stored or recomputed using, e.g., checkpointing. Although recent work demonstrated the use of adaptive randomized sketching to overcome the memory challenge, that work only applies to smooth unconstrained problems, prohibiting its use for nonsmooth regularized and constrained problems. The inclusion of nonsmooth regularizers and constraints is critical as they often arise in an attempt to preserve certain physical properties or to promote sparsity. To solve these problems, we introduce a trust-region algorithm for minimizing the sum of a smooth nonconvex function and a nonsmooth convex function that leverages randomized sketching to compress the dynamical system trajectories and adaptively adjust the sketch rank to satisfy a gradient inexactness condition. We prove convergence of this algorithm and demonstrate that it achieves substantial memory reduction on three discretized PDE-constrained optimization applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Leveraging operator learning to accelerate convergence of the preconditioned conjugate gradient method

We propose a new deflation strategy to accelerate the convergence of the preconditioned conjugate gradient (PCG) method for solving parametric large-scale linear systems of equations. Unlike traditional deflation techniques that rely on eigenvector approximations or recycled Krylov subspaces, we generate the deflation subspaces using operator learning, specifically the Deep Operator Network (DeepONet). To this aim, we introduce two complementary approaches for assembling the deflation operators. The first approach approximates near-null space vectors of the discrete PDE operator using the basis functions learned by the DeepONet. The second approach directly leverages solutions predicted by the DeepONet. To further enhance convergence, we also propose several strategies for prescribing the sparsity pattern of the deflation operator. Here, a comprehensive set of numerical experiments encompassing steady-state, time-dependent, scalar, and vector-valued problems posed on both structured and unstructured geometries is presented and demonstrates the effectiveness of the proposed DeepONet-based deflated PCG method, as well as its generalization across a wide range of model parameters and problem resolutions.

Deflation↗
DOE OSTI2025

Chapter 4 - Recent Advances in Identification of Differential Equations from Noisy Data: IDENT Review

Differential equations and numerical methods are extensively used to model various real-world phenomena in science and engineering. With modern developments, we aim to find the underlying differential equation from a single observation of time-dependent data. If we assume that the differential equation is a linear combination of various linear and nonlinear differential terms, then the identification problem can be formulated as solving a linear system. The goal then reduces to finding the optimal coefficient vector that best represents the time derivative of the given data. We review some recent works on the identification of differential equations. We find some common themes for the improved accuracy: (i) The formulation of linear system with proper denoising is important, (ii) how to utilize sparsity and model selection to find the correct coefficient support needs careful attention, and (iii) there are ways to improve the coefficient recovery. We present an overview and analysis of recent developments on the topic.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Analysis of the ratio of ℓ 1 and ℓ 2 norms in compressed sensing

We study the ratio of ℓ 1 and ℓ 2 norms ( ℓ 1 / ℓ 2 ) as a sparsity-promoting objective in compressed sensing. We first propose a novel criterion that guarantees that an s-sparse signal is the local minimizer of the ℓ 1 / ℓ 2 objective; our criterion is interpretable and useful in practice. We also give the first uniform recovery condition using a geometric characterization of the null space of the measurement matrix, and show that this condition is satisfied for a class of random matrices. We also present analysis on the robustness of the procedure when noise pollutes data. Numerical experiments are provided that compare ℓ 1 / ℓ 2 with some other popular non-convex methods in compressed sensing. Finally, we propose a novel initialization approach to accelerate the numerical optimization procedure. We call this initialization approach support selection, and we demonstrate that it empirically improves the performance of existing ℓ 1 / ℓ 2 algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A multifidelity method for a nonlocal diffusion model

Nonlocal models feature a finite length scale, referred to as the horizon, such that points separated by a distance smaller than the horizon interact with each other. Such models have proven to be useful in a variety of settings. However, due to the reduced sparsity of discretizations, they are also generally computationally more expensive compared to their local differential equation counterparts. In this work, we introduce a multifidelity Monte Carlo method that combines the high-fidelity nonlocal model of interest with surrogate models that use coarser grids and/or smaller horizons and thus have lower fidelities and lower costs. Using the multifidelity method, the overall computational cost of uncertainty quantification is reduced without compromising accuracy. It is shown for a one-dimensional nonlocal diffusion example that speedups of up to two orders of magnitude can be achieved using the multifidelity method to estimate the expectation of an output of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A novel machine learning based identification of potential adopter of rooftop solar photovoltaics

With the proliferation of rooftop solar photovoltaic installations, there is a need to proactively predict consumer potential for solar photovoltaic adoption, for improved electric utility planning and operation. Traditional analytical modeling approaches are limited to a few survey features and a larger part of the survey would remain untouched by the decision model. This article presents a novel, data-driven modeling approach that strategically prunes a large set of consumer profile features using a machine learning framework to train a model for predicting potential solar adoption. The approach utilizes the Gradient Boosting Decision Tree model through a Light Gradient Boosting framework that improves significantly over the poor prediction accuracy of the existing approaches. Model training using focal-loss based supervision is used to overcome the difficulty in identifying the potential adopters that is inherent in conventional data-driven models. In addition, to overcome possible data sparsity in a limited survey sample, a Generative Adversarial Network is presented to create synthetic user samples and its effectiveness on model performance is assessed. A Bayesian optimization approach is used to systematically arrive at the hyperparameters of the proposed model. Validation of the presented approach on a survey data collected by the National Rural Electric Cooperative Association in Virginia in 2018 demonstrates the excellent predictive capability of the machine learning based approach to modeling solar adoption reliably.

14 SOLAR ENERGY↗
DOE OSTI2021

Multichannel Analysis of Surface Waves Accelerated (MASWAccelerated): Software for efficient surface wave inversion using MPI and GPUs

Multichannel Analysis of Surface Waves (MASW) is a technique frequently used in geotechnical engineering and engineering geophysics to infer 1D layered models of seismic shear wave velocities in the top tens to hundreds of meters of the subsurface. We aim to accelerate MASW calculations by capitalizing on modern computer hardware available in the workstations of most engineers: multiple cores and graphics processing units (GPUs). We propose new parallel and GPU accelerated algorithms for computing 1D MASW inversion, and provide software implementations in C using Message Passing Interface (MPI) and CUDA. These algorithms take advantage of sparsity that arises in the problem, and the work balance between processes considers typical data trends. We compare our methods to an existing open source Matlab MASW tool. Our serial C implementation achieves a 2x speedup over the Matlab software, and we continue to see improvements by parallelizing the problem with MPI. Here we see nearly perfect strong and weak scaling for uniform data, and improve strong scaling for realistic data by repartitioning the problem to process mapping. By utilizing GPUs available on most modern workstations, we observe an additional 1.3x speedup over the serial C implementation on the first use of the method. We typically repeatedly evaluate theoretical dispersion curves as part of an optimization procedure, and on the GPU the kernel can be cached for faster reuse on later runs. We observe a 3.2x speedup on the cached GPU runs compared to the serial C runs. This work is the first open-source parallel or GPU-accelerated software tool for MASW imaging, and should enable geotechnical engineers to fully utilize all computer hardware at their disposal.

58 GEOSCIENCES↗
DOE OSTI2023

Derivative-based SINDy (DSINDy): Addressing the challenge of discovering governing equations from noisy data

Recent advances in the field of data-driven dynamics allow for the discovery of ODE systems using state measurements. One approach, known as Sparse Identification of Nonlinear Dynamics (SINDy), assumes the dynamics are sparse within a predetermined basis in the states and finds the expansion coefficients through linear regression with sparsity constraints. This approach requires an accurate estimation of the state time derivatives, which is not necessarily possible in the high-noise regime without additional constraints. We present an approach called Derivative-based SINDy (DSINDy) that combines two novel methods to improve ODE recovery at high-noise levels. First, we denoise the state variables by applying a projection operator that leverages the assumed basis for the system dynamics. Second, we use a second order cone program (SOCP) to find the derivative and governing equations simultaneously. We derive theoretical results for the projection-based denoising step, which allow us to estimate the values of hyperparameters used in the SOCP formulation. This underlying theory helps limit the number of required user-specified parameters. Finally, we present results demonstrating that our approach leads to improved system recovery for the Van der Pol oscillator, the Duffing oscillator, the Rössler attractor, and the Lorenz 96 model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An adaptive and stability-promoting layerwise training approach for sparse deep neural network architecture

This work presents a two-stage adaptive framework for progressively developing deep neural network (DNN) architectures that generalize well for a given training data set. In the first stage, a layerwise training approach is adopted where a new layer is added each time and trained independently by freezing parameters in the previous layers. We impose desirable structures on the DNN by employing manifold regularization, sparsity regularization, and physics-informed terms. We introduce a ε – δ – stability-promoting concept as a desirable property for a learning algorithm and show that employing manifold regularization yields a ε – δ stability-promoting algorithm. Further, we also derive the necessary conditions for the trainability of a newly added layer and investigate the training saturation problem. In the second stage of the algorithm (post-processing), a sequence of shallow networks is employed to extract information from the residual produced in the first stage, thereby improving the prediction accuracy. Numerical investigations on prototype regression and classification problems demonstrate that the proposed approach can outperform fully connected DNNs of the same size. Moreover, by equipping the physics-informed neural network (PINN) with the proposed adaptive architecture strategy to solve partial differential equations, we numerically show that adaptive PINNs not only are superior to standard PINNs but also produce interpretable hidden layers with provable stability. As a result, we also apply our architecture design strategy to solve inverse problems governed by elliptic partial differential equations.

42 ENGINEERING↗