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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network

Carbon dioxide (CO 2 ) emissions from fossil fuel combustion are a significant source of greenhouse gas, contributing in a major way to global warming and climate change. Carbon dioxide capture and sequestration is gaining much attention as a potential method for controlling these greenhouse gas emissions. Among the environmentally friendly solvents, deep eutectic solvents (DESs) have demonstrated the potential capability for carbon capture. To establish a theoretical framework for DES activity, thermodynamics modeling and solubility predictions are significant factors to anticipate and understand the system behavior. Here, in this study, we combine the COSMO-RS model with machine learning techniques to predict the solubility of CO 2 in various deep eutectic solvents. A comprehensive data set was established comprising 1973 CO 2 solubility data points in 132 different DESs at a variety of temperatures, pressures, and DES molar ratios. This data set was then utilized for the further verification and development of the COSMO-RS model. The CO 2 solubility (ln(x CO 2 )) in DESs calculated with the COSMO-RS model differs significantly from the experiment with an average absolute relative deviation (AARD) of 23.4%. A multilinear regression model was developed using the COSMO-RS predicted solubility and a temperature-pressure dependent parameter, which improved the AARD to 12%. Finally, a machine learning model using COSMO-RS-derived features was developed based on an artificial neural network algorithm. The results are in excellent agreement with the experimental CO 2 solubilities, with an AARD of only 2.72%. The ML model will be a potentially useful tool for the design and selection of DESs for CO 2 capture and utilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Uncertainty Aware Deep Learning for Fault Prediction Using Multivariate Time Series Signals

The superconducting radio-frequency cavities are a crucial component of the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. When a cavity faults, beam delivery to experimental end users is disrupted. Prediction of cavity faults prior to onset is essential to reduce operation and maintenance costs. In this work, a parallel long short-term memory (LSTM)-convolution neural network (CNN)-based deep learning (DL) model is proposed to predict impending faults using pre-fault signals. Further, we introduce an uncertainty quantification approach using Monte Carlo dropout with the LSTM-CNN model to ascertain confidence in the prediction. The model was tested using multivariate time series signals from stable cavity operations and before faults. Initial results show that on the test dataset, the model can identify impending faults before their onset with an average 10-fold cross validation accuracy of 97.39% and a standard deviation of 0.12% using a 100-ms time window. It is also observed that the model performs better as the prediction time moves closer to the fault onset. For additional context, we compare the performance of the model with three machine-learning-based (ML) fault prediction models. Our proposed parallel LSTM-CNN-based DL method shows better performance than the ML-based methods.

Rahman, Md Monibor↗
DOE OSTI2022

Gradient-enhanced physics-informed neural networks for forward and inverse PDE problems

Deep learning has been shown to be an effective tool in solving partial differential equations (PDEs) through physics-informed neural networks (PINNs). PINNs embed the PDE residual into the loss function of the neural network, and have been successfully employed to solve diverse forward and inverse PDE problems. However, one disadvantage of the first generation of PINNs is that they usually have limited accuracy even with many training points. Here, we propose a new method, gradient-enhanced physics-informed neural networks (gPINNs), for improving the accuracy of PINNs. gPINNs leverage gradient information of the PDE residual and embed the gradient into the loss function. We tested gPINNs extensively and demonstrated the effectiveness of gPINNs in both forward and inverse PDE problems. Our numerical results show that gPINN performs better than PINN with fewer training points. Additionally, we combined gPINN with the method of residual-based adaptive refinement (RAR), a method for improving the distribution of training points adaptively during training, to further improve the performance of gPINN, especially in PDEs with solutions that have steep gradients.

42 ENGINEERING↗
DOE OSTI2022

Artificial intelligence inferred microstructural properties from voltage–capacity curves

Abstract The quantification of microstructural properties to optimize battery design and performance, to maintain product quality, or to track the degradation of LIBs remains expensive and slow when performed through currently used characterization approaches. In this paper, a convolution neural network-based deep learning approach (CNN) is reported to infer electrode microstructural properties from the inexpensive, easy to measure cell voltage versus capacity data. The developed framework combines two CNN models to balance the bias and variance of the overall predictions. As an example application, the method was demonstrated against porous electrode theory-generated voltage versus capacity plots. For the graphite|LiMn $$_2$$ 2 O $$_4$$ 4 chemistry, each voltage curve was parameterized as a function of the cathode microstructure tortuosity and area density, delivering CNN predictions of Bruggeman’s exponent and shape factor with 0.97 $$R^2$$ R 2 score within 2 s each, enabling to distinguish between different types of particle morphologies, anisotropies, and particle alignments. The developed neural network model can readily accelerate the processing-properties-performance and degradation characteristics of the existing and emerging LIB chemistries.

25 ENERGY STORAGE↗
DOE OSTI2022

Scalable deep learning for watershed model calibration

Watershed models such as the Soil and Water Assessment Tool (SWAT) consist of high-dimensional physical and empirical parameters. These parameters often need to be estimated/calibrated through inverse modeling to produce reliable predictions on hydrological fluxes and states. Existing parameter estimation methods can be time consuming, inefficient, and computationally expensive for high-dimensional problems. In this paper, we present an accurate and robust method to calibrate the SWAT model (i.e., 20 parameters) using scalable deep learning (DL). We developed inverse models based on convolutional neural networks (CNN) to assimilate observed streamflow data and estimate the SWAT model parameters. Scalable hyperparameter tuning is performed using high-performance computing resources to identify the top 50 optimal neural network architectures. We used ensemble SWAT simulations to train, validate, and test the CNN models. We estimated the parameters of the SWAT model using observed streamflow data and assessed the impact of measurement errors on SWAT model calibration. We tested and validated the proposed scalable DL methodology on the American River Watershed, located in the Pacific Northwest-based Yakima River basin. Our results show that the CNN-based calibration is better than two popular parameter estimation methods (i.e., the generalized likelihood uncertainty estimation [GLUE] and the dynamically dimensioned search [DDS], which is a global optimization algorithm). For the set of parameters that are sensitive to the observations, our proposed method yields narrower ranges than the GLUE method but broader ranges than values produced using the DDS method within the sampling range even under high relative observational errors. The SWAT model calibration performance using the CNNs, GLUE, and DDS methods are compared using R 2 and a set of efficiency metrics, including Nash-Sutcliffe, logarithmic Nash-Sutcliffe, Kling-Gupta, modified Kling-Gupta, and non-parametric Kling-Gupta scores, computed on the observed and simulated watershed responses. The best CNN-based calibrated set has scores of 0.71, 0.75, 0.85, 0.85, 0.86, and 0.91. The best DDS-based calibrated set has scores of 0.62, 0.69, 0.8, 0.77, 0.79, and 0.82. The best GLUE-based calibrated set has scores of 0.56, 0.58, 0.71, 0.7, 0.71, and 0.8. The scores above show that the CNN-based calibration leads to more accurate low and high streamflow predictions than the GLUE and DDS sets. Our research demonstrates that the proposed method has high potential to improve our current practice in calibrating large-scale integrated hydrologic models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Neural Network Approach to Predict Gibbs Free Energy of Ternary Solid Solutions

Here, we present a data-centric deep learning (DL) approach using neural networks (NNs) to predict the thermodynamics of ternary solid solutions. We explore how NNs can be trained with a dataset of Gibbs free energies computed from a CALPHAD database to predict ternary systems as a function of composition and temperature. We have chosen the energetics of the FCC solid solution phase in 226 binaries consisting of 23 elements at 11 different temperatures to demonstrate the feasibility. The number of binary data points included in the present study is 102,000. We select six ternaries to augment the binary dataset to investigate their influence on the NN prediction accuracy. We examine the sensitivity of data sampling on the prediction accuracy of NNs over selected ternary systems. It is anticipated that the current DL workflow can be further elevated by integrating advanced descriptors beyond the elemental composition and more curated training datasets to improve prediction accuracy and applicability.

42 ENGINEERING↗
DOE OSTI2020

Predictive Skill of Deep Learning Models Trained on Limited Sequence Data

In this report we investigate the utility of one-dimensional convolutional neural network (CNN) models in epidemiological forecasting. Deep learning models, especially variants of recurrent neural networks (RNNs) have been studied for influenza forecasting, and have achieved higher forecasting skill compared to conventional models such as ARIMA models. In this study, we adapt two neural networks that employ one-dimensional temporal convolutional layers as a primary building block temporal convolutional networks and simple neural attentive meta-learner for epidemiological forecasting and test them with influenza data from the US collected over 2010-2019. We find that epidemiological forecasting with CNNs is feasible, and their forecasting skill is comparable to, and at times, superior to, RNNs. Thus CNNs and RNNs bring the power of nonlinear transformations to purely data-driven epidemiological models, a capability that heretofore has been limited to more elaborate mechanistic/compartmental disease models.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Probing Slow Earthquakes With Deep Learning

Abstract Slow earthquakes may trigger failure on neighboring locked faults that are stressed sufficiently to break, and slow slip patterns may evolve before a nearby great earthquake. However, even in the clearest cases such as Cascadia, slow earthquakes and associated tremor have only been observed in intermittent and discrete bursts. By training a convolutional neural network to detect known tremor on a single seismic station in Cascadia, we isolate and identify tremor and slip preceding and following known larger slow events. The deep neural network can be used for the detection of quasi‐continuous tremor, providing a proxy that quantifies the slow slip rate. Furthermore, the model trained in Cascadia recognizes tremor in other subduction zones and also along the San Andreas Fault at Parkfield, suggesting a universality of waveform characteristics and source processes, as posited from experiments and theory.

58 GEOSCIENCES↗
DOE OSTI2023

Deep learning closure models for large-eddy simulation of flows around bluff bodies

Near-wall flow simulation remains a central challenge in aerodynamics modelling: Reynolds-averaged Navier–Stokes predictions of separated flows are often inaccurate, and large-eddy simulation (LES) can require prohibitively small near-wall mesh sizes. A deep learning (DL) closure model for LES is developed by introducing untrained neural networks into the governing equations and training in situ for incompressible flows around rectangular prisms at moderate Reynolds numbers. The DL-LES models are trained using adjoint partial differential equation (PDE) optimization methods to match, as closely as possible, direct numerical simulation (DNS) data. They are then evaluated out-of-sample – for aspect ratios, Reynolds numbers and bluff-body geometries not included in the training data – and compared with standard LES models. The DL-LES models outperform these models and are able to achieve accurate LES predictions on a relatively coarse mesh (downsampled from the DNS mesh by factors of four or eight in each Cartesian direction). We study the accuracy of the DL-LES model for predicting the drag coefficient, near-wall and far-field mean flow, and resolved Reynolds stress. A crucial challenge is that the LES quantities of interest are the steady-state flow statistics; for example, a time-averaged velocity component $\langle {u}_i\rangle (x) = \lim _{t \rightarrow \infty } ({1}/{t}) \int _0^t u_i(s,x)\, {\rm d}s$ . Calculating the steady-state flow statistics therefore requires simulating the DL-LES equations over a large number of flow times through the domain. It is a non-trivial question whether an unsteady PDE model with a functional form defined by a deep neural network can remain stable and accurate on $t \in [0, \infty )$ , especially when trained over comparatively short time intervals. Our results demonstrate that the DL-LES models are accurate and stable over long time horizons, which enables the estimation of the steady-state mean velocity, fluctuations and drag coefficient of turbulent flows around bluff bodies relevant to aerodynamics applications.

Mechanics↗
DOE OSTI2020

Deep Learning for Land Cover Classification Using Only a Few Bands

There is an emerging interest in using hyperspectral data for land cover classification. The motivation behind using hyperspectral data is the notion that increasing the number of narrowband spectral channels would provide richer spectral information and thus help improve the land cover classification performance. Although hyperspectral data with hundreds of channels provide detailed spectral signatures, the curse of dimensionality might lead to degradation in the land cover classification performance. Moreover, in some practical applications, hyperspectral data may not be available due to cost, data storage, or bandwidth issues, and RGB and near infrared (NIR) could be the only image bands available for land cover classification. Light detection and ranging (LiDAR) data is another type of data to assist land cover classification especially if the land covers of interest have different heights. In this paper, we examined the performance of two Convolutional Neural Network (CNN)-based deep learning algorithms for land cover classification using only four bands (RGB+NIR) and five bands (RGB+NIR+LiDAR), where these limited number of image bands were augmented using Extended Multi-attribute Profiles (EMAP). The deep learning algorithms were applied to a well-known dataset used in the 2013 IEEE Geoscience and Remote Sensing Society (GRSS) Data Fusion Contest. With EMAP augmentation, the two deep learning algorithms were observed to achieve better land cover classification performance using only four bands as compared to that using all 144 hyperspectral bands.

58 GEOSCIENCES↗
DOE OSTI2023

An Explainable Machine-Learning Model for Compensatory Reserve Measurement: Methods for Feature Selection and the Effects of Subject Variability

Tracking vital signs accurately is critical for triaging a patient and ensuring timely therapeutic intervention. The patient’s status is often clouded by compensatory mechanisms that can mask injury severity. The compensatory reserve measurement (CRM) is a triaging tool derived from an arterial waveform that has been shown to allow for earlier detection of hemorrhagic shock. However, the deep-learning artificial neural networks developed for its estimation do not explain how specific arterial waveform elements lead to predicting CRM due to the large number of parameters needed to tune these models. Alternatively, we investigate how classical machine-learning models driven by specific features extracted from the arterial waveform can be used to estimate CRM. More than 50 features were extracted from human arterial blood pressure data sets collected during simulated hypovolemic shock resulting from exposure to progressive levels of lower body negative pressure. A bagged decision tree design using the ten most significant features was selected as optimal for CRM estimation. This resulted in an average root mean squared error in all test data of 0.171, similar to the error for a deep-learning CRM algorithm at 0.159. By separating the dataset into sub-groups based on the severity of simulated hypovolemic shock withstood, large subject variability was observed, and the key features identified for these sub-groups differed. This methodology could allow for the identification of unique features and machine-learning models to differentiate individuals with good compensatory mechanisms against hypovolemia from those that might be poor compensators, leading to improved triage of trauma patients and ultimately enhancing military and emergency medicine.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

deep-taxon v0.1

deep-taxon is a package for training neural networks for classifying genomic sequence data. deep-taxon provides tools for converting genomic sequence data into high performance computing file formats capable of training neural networks at scale.

Tritt, Andrew↗
DOE OSTI2026

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗
DOE OSTI2020

Two-Stream Multi-Channel Convolutional Neural Network for Multi-Lane Traffic Speed Prediction Considering Traffic Volume Impact

Traffic speed prediction is a critically important component of intelligent transportation systems. Recently, with the rapid development of deep learning and transportation data science, a growing body of new traffic speed prediction models have been designed that achieved high accuracy and large-scale prediction. However, existing studies have two major limitations. First, they predict aggregated traffic speed rather than lane-level traffic speed; second, most studies ignore the impact of other traffic flow parameters in speed prediction. To address these issues, the authors propose a two-stream multi-channel convolutional neural network (TM-CNN) model for multi-lane traffic speed prediction considering traffic volume impact. In this model, the authors first introduce a new data conversion method that converts raw traffic speed data and volume data into spatial–temporal multi-channel matrices. Then the authors carefully design a two-stream deep neural network to effectively learn the features and correlations between individual lanes, in the spatial–temporal dimensions, and between speed and volume. Accordingly, a new loss function that considers the volume impact in speed prediction is developed. A case study using 1-year data validates the TM-CNN model and demonstrates its superiority. This paper contributes to two research areas: (1) traffic speed prediction, and (2) multi-lane traffic flow study.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Bi-fidelity modeling of uncertain and partially unknown systems using DeepONets

Recent advances in modeling large-scale, complex physical systems have shifted research focuses towards data-driven techniques. However, generating datasets by simulating complex systems can require significant computational resources. Similarly, acquiring experimental datasets can prove difficult. For these systems, often computationally inexpensive, but in general inaccurate models, known as the low-fidelity models, are available. Here in this paper, we propose a bi-fidelity modeling approach for complex physical systems, where we model the discrepancy between the true system's response and a low-fidelity response in the presence of a small training dataset from the true system's response using a deep operator network, a neural network architecture suitable for approximating nonlinear operators. We apply the approach to systems that have parametric uncertainty and are partially unknown. Three numerical examples are used to show the efficacy of the proposed approach to model uncertain and partially unknown physical systems.

MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A data-driven method for modelling dissipation rates in stratified turbulence

We present a deep probabilistic convolutional neural network (PCNN) model for predicting local values of small-scale mixing properties in stratified turbulent flows, namely the dissipation rates of turbulent kinetic energy and density variance, $\varepsilon$ and $\chi$ . Inputs to the PCNN are vertical columns of velocity and density gradients, motivated by data typically available from microstructure profilers in the ocean. The architecture is designed to enable the model to capture several characteristic features of stratified turbulence, in particular the dependence of small-scale isotropy on the buoyancy Reynolds number $Re_b:=\varepsilon /(\nu N^2)$ , where $\nu$ is the kinematic viscosity and $N$ is the background buoyancy frequency, the correlation between suitably locally averaged density gradients and turbulence intensity and the importance of capturing the tails of the probability distribution functions of values of dissipation. Empirically modified versions of commonly used isotropic models for $\varepsilon$ and $\chi$ that depend only on vertical derivatives of density and velocity are proposed based on the asymptotic regimes $Re_b\ll 1$ and $Re_b\gg 1$ , and serve as an instructive benchmark for comparison with the data-driven approach. When trained and tested on a simulation of stratified decaying turbulence which accesses a range of turbulent regimes (associated with differing values of $Re_b$ ), the PCNN outperforms assumptions of isotropy significantly as $Re_b$ decreases, and additionally demonstrates improvements over the fitted empirical models. A differential sensitivity analysis of the PCNN facilitates a comparison with the theoretical models and provides a physical interpretation of the features enabling it to make improved predictions.

42 ENGINEERING↗
DOE OSTI2023

Physics-informed neural network with transfer learning (TL-PINN) based on domain similarity measure for prediction of nuclear reactor transients

Nuclear reactor safety and efficiency can be enhanced through the development of accurate and fast methods for prediction of reactor transient (RT) states. Physics informed neural networks (PINNs) leverage deep learning methods to provide an alternative approach to RT modeling. Applications of PINNs in monitoring of RTs for operator support requires near real-time model performance. However, as with all machine learning models, development of a PINN involves time-consuming model training. Here, we show that a transfer learning (TL-PINN) approach achieves significant performance gain, as measured by reduction of the number of iterations for model training. Using point kinetic equations (PKEs) model with six neutron precursor groups, constructed with experimental parameters of the Purdue University Reactor One (PUR-1) research reactor, we generated different RTs with experimentally relevant range of variables. The RTs were characterized using Hausdorff and Fréchet distance. We have demonstrated that pre-training TL-PINN on one RT results in up to two orders of magnitude acceleration in prediction of a different RT. The mean error for conventional PINN and TL-PINN models prediction of neutron densities is smaller than 1%. We have developed a correlation between TL-PINN performance acceleration and similarity measure of RTs, which can be used as a guide for application of TL-PINNs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25

We report a database consisting of the putative minima and ~3.2 million local minima lying within 5 kcal/mol from the putative minima for water clusters of sizes n = 3 – 25 using an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) global optimization procedure in conjunction with the ab-initio based, flexible, polarizable Thole-Type Model (TTM2.1-F, version 2.1) interaction potential for water. Several of the low-lying structures, as well as lowlying penta-coordinated water networks obtained with the TTM2.1-F potential, were further refined at the Møller-Plesset second order perturbation MP2/aug-cc-pVTZ level of theory. In total, we have identified 3,138,303 networks corresponding to local minima of the clusters n = 3 – 25, whose Cartesian coordinates and relative energies can be obtained from the webpage https://sites.uw.edu/wdbase/. Networks containing penta-coordinated water molecules start to appear at n = 11 and, quite surprisingly, are energetically close (within 1 – 3 kcal/mol) to the putative minima, a fact that has been confirmed from the MP2 calculations. This large database of water cluster minima spanning quite dissimilar hydrogen bonding networks is expected to influence the development and assessment of the accuracy of interaction potentials for water as well as lower scaling electronic structure methods (such as different density functionals). Furthermore, it can also be used in conjunction with data science approaches (including but no limited to neural networks, machine and deep learning) to understand the properties of water, nature’s most important substance.

Rakshit, Avijit↗