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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Scalable Deep-Learning-Accelerated Topology Optimization for Additively Manufactured Materials

Topology optimization (TO) is a popular and powerful computational approach for designing novel structures, materials, and devices. Two computational challenges have limited the applicability of TO to a variety of industrial applications. First, a TO problem often involves a large number of design variables to guarantee sufficient expressive power. Second, many TO problems require a large number of expensive physical model simulations, and those simulations cannot be parallelized. To address these issues, we propose a general scalable deep-learning (DL) based TO framework, referred to as SDL-TO, which utilizes parallel schemes in high performance computing (HPC) to accelerate the TO process for designing additively manufactured (AM) materials. Unlike the existing studies of DL for TO, our framework accelerates TO by learning the iterative history data and simultaneously training on the mapping between the given design and its gradient. The surrogate gradient is learned by utilizing parallel computing on multiple CPUs incorporated with a distributed DL training on multiple GPUs. The learned TO gradient enables a fast online update scheme instead of an expensive update based on the physical simulator or solver. Using a local sampling strategy, we achieve to reduce the intrinsic high dimensionality of the design space and improve the training accuracy and the scalability of the SDL-TO framework. The method is demonstrated by benchmark examples and AM materials design for heat conduction. The proposed SDL-TO framework shows competitive performance compared to the baseline methods but significantly reduces the computational cost by a speed up of around 8.6x over the standard TO implementation.

Bi, Sirui↗
DOE OSTI2020

DDxNet: a deep learning model for automatic interpretation of electronic health records, electrocardiograms and electroencephalograms

Effective patient care mandates rapid, yet accurate, diagnosis. With the abundance of non-invasive diagnostic measurements and electronic health records (EHR), manual interpretation for differential diagnosis has become time-consuming and challenging. This has led to wide-spread adoption of AI-powered tools, in pursuit of improving accuracy and efficiency of this process. While the unique challenges presented by each modality and clinical task demand customized tools, the cumbersome process of making problem-specific choices has triggered the critical need for a generic solution to enable rapid development of models in practice. In this spirit, we develop DDxNet, a deep architecture for time-varying clinical data, which we demonstrate to be well-suited for diagnostic tasks involving different modalities (ECG/EEG/EHR), required level of characterization (abnormality detection/phenotyping) and data fidelity (single-lead ECG/22-channel EEG). Using multiple benchmark problems, we show that DDxNet produces high-fidelity predictive models, and sometimes even provides significant performance gains over problem-specific solutions.

60 APPLIED LIFE SCIENCES↗
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

Learning Optimal Aerodynamic Designs

This project created a framework for efficient, accurate, and scalable deep neural network representations of design optimization problem solutions. The inputs to these DNN representations are the vector of design requirement parameters, the outputs are the optimal design variables, and the goal is to learn the map from inputs to outputs (i.e., inverse design). The team addressed the problem of the optimal shape design of aerodynamic lifting surfaces—in particular aircraft wings—using a Reynolds-Average Navier Stokes model to govern the CFD-based aerodynamic shape optimization. The inverse design map for such problems is very complex and high-dimensional, involving inputs and outputs on the order of 1000s. To approximate this inverse design map, the team developed algorithms to construct parsimonious DNN architectures, which automatically identify low-dimensional manifolds in which design requirements affect optimal shape parameters, and trained these architectures with multifidelity optimization methods. The resulting methodology accurately and automatically designs optimal aerodynamic lifting surfaces with very high accuracy (99%) at interactive speeds, of the order of milliseconds, resulting in factors of one million or more speedup relative to CFD-based design optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The role of international collaboration in the United States geologic disposal research program

Abstract. More than a decade ago, the United States disposal program discontinued all research activities focused on the unsaturated fractured tuff formation at Yucca Mountain as the geologic disposal site for spent fuel and high-level radioactive waste. A new research and development (R&D) program was initiated to provide a sound technical basis for alternative disposal options across clay, crystalline, and salt rocks. The goals of this broad program were (and still are) to (1) increase confidence in the robustness of generic disposal concepts, (2) develop the science and engineering tools needed to support disposal concept implementation, and (3) conduct R&D on the direct disposal of existing dual-purpose (storage and transportation) canisters. Recognizing the benefits of international collaboration toward the common goal of safely and efficiently managing the back end of the nuclear fuel cycle, the program emphasized international cooperation as an effective strategy for sharing information and knowledge. In a multi-laboratory effort coordinated by Lawrence Berkeley National Laboratory, the United States Department of Energy (DOE) program established formal and informal cooperation partnerships with several international initiatives and institutions and developed a number of collaborative R&D activities in important research areas, such as engineered barrier integrity, near-field perturbations, radionuclide transport, performance assessment, and methods for characterization and monitoring of engineered and natural barriers. This presentation gives an overview of these R&D activities, with a specific focus on activities that improve our current understanding of the coupled thermal–hydrological–mechanical–chemical (THMC) processes occurring in engineered and natural barriers. We start with a brief review of selected international collaboration initiatives and then describe a few specific collaboration projects. We focus specifically on such studies that use experimental data sets provided by international research cooperation for joint modeling work to increase confidence in performance-relevant predictions of coupled processes. Overall, the focus on international collaboration has allowed deep engagement of US researchers with the international waste management R&D community in terms of best practices, new scientific advances, state-of-the-art simulation tools, new monitoring and performance confirmation approaches, and lessons learned. The joint R&D with international researchers, worldwide sharing of knowledge and experience, and access to relevant data and experiments from a variety of host rocks have helped our researchers to significantly improve their understanding of the current technical basis for disposal in a range of potential host rock environments. International collaboration also provides ample opportunity for training and educating junior staff that are well suited to move the United States disposal research program forward into the next decades, a promising avenue for developing a next-generation workforce of disposal scientists.

Birkholzer, Jens T.↗
DOE OSTI2022

Modeling the Solvation and Acidity of Carboxylic Acids Using an Ab Initio Deep Neural Network Potential

Formic and acetic acid constitute the simplest of carboxylic acids, yet they exhibit fascinating chemistry in the condensed phase such as proton transfer and dimerization. The go-to method of choice for modeling these rare events have been accurate but expensive ab-initio molecular dynamics simulations. Here, we present a deep neural network potential trained using accurate ab-initio data that can be used in tandem with enhanced-sampling methods to perform an efficient exploration of the free-energy surface of aqueous solutions of weak carboxylic acids. In particular, we show that our model captures proton dissociation and provides a good estimate of the pK a , as well as the dimerization of formic and acetic acid. This provides a suitable starting point for applications in different research areas where computational efficiency coupled with the accuracy of ab-initio methods is required.

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

Automatic detection of cataclysmic variables from SDSS images

Abstract Investigating rare and new objects have always been an important direction in astronomy. Cataclysmic variables (CVs) are ideal and natural celestial bodies for studying the accretion process of semi-detached binaries with accretion processes. However, the sample size of CVs must increase because a lager gap exists between the observational and the theoretical expanding CVs. Astronomy has entered the big data era and can provide massive images containing CV candidates. CVs as a type of faint celestial objects, are highly challenging to be identified directly from images using automatic manners. Deep learning has rapidly developed in intelligent image processing and has been widely applied in some astronomical fields with excellent detection results. YOLOX, as the latest YOLO framework, is advantageous in detecting small and dark targets. This work proposes an improved YOLOX-based framework according to the characteristics of CVs and Sloan Digital Sky Survey (SDSS) photometric images to train and verify the model to realise CV detection. We use the Convolutional Block Attention Module to increase the number of output features with the feature extraction network and adjust the feature fusion network to obtain fused features. Accordingly, the loss function is modified. Experimental results demonstrate that the improved model produces satisfactory results, with average accuracy (mean average Precision at 0.5) of 92.0%, Precision of 92.9%, Recall of 94.3%, and $F1-score$ of 93.6% on the test set. The proposed method can efficiently achieve the identification of CVs in test samples and search for CV candidates in unlabeled images. The image data vastly outnumber the spectra in the SDSS-released data. With supplementary follow-up observations or spectra, the proposed model can help astronomers in seeking and detecting CVs in a new manner to ensure that a more extensive CV catalog can be built. The proposed model may also be applied to the detection of other kinds of celestial objects.

Astronomy & Astrophysics↗
DOE OSTI2024

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗
DOE OSTI2025

$\mathrm{SageNet}$: Fast Neural Network Emulation of the Stiff-amplified Gravitational Waves from Inflation

Accurate modeling of the inflationary gravitational waves (GWs) requires time-consuming, iterative numerical integrations of differential equations to take into account their backreaction on the expansion history. To improve computational efficiency while preserving accuracy, we present the Stiff-amplified Gravitational-wave Emulator Network (SageNet), a deep learning framework designed to replace conventional numerical solvers (code available at https://github.com/YifangLuo/SageNet). SageNet employs a long short-term memory architecture to emulate the present-day energy density spectrum of the inflationary GWs with possible stiff amplification, Ω GW (f). Trained on a data set of 25,689 numerically generated solutions, SageNet allows accurate reconstructions of Ω GW (f) and generalizes well to a wide range of cosmological parameters; 90.9% of the test emulations with randomly distributed parameters exhibit errors of under 4%. In addition, SageNet demonstrates its ability to learn and reproduce the artificial, adaptive sampling patterns in numerical calculations, which implement denser sampling of frequencies around changes in spectral indices in Ω GW (f). The dual capability of learning both physical and artificial features of the numerical GW spectra establishes SageNet as a robust alternative to exact numerical methods. Finally, our benchmark tests show that SageNet reduces the computation time from tens of seconds to milliseconds, achieving a speedup of ∼10 4 times over standard CPU-based numerical solvers with the potential for further acceleration on GPU hardware. These capabilities make SageNet a powerful tool for accelerating Bayesian inference procedures for extended cosmological models. In a broad sense, the SageNet framework offers a fast, accurate, and generalizable solution to modeling cosmological observables whose theoretical predictions demand costly differential equation solvers.

Astronomy data modeling↗
DOE OSTI2022

Pile-up mitigation using attention

Abstract Particle production from secondary proton-proton collisions, commonly referred to as pile-up, impair the sensitivity of both new physics searches and precision measurements at large hadron collider (LHC) experiments. We propose a novel algorithm, Puma , for modeling pile-up with the help of deep neural networks based on sparse transformers. These attention mechanisms were developed for natural language processing but have become popular in other applications. In a realistic detector simulation, our method outperforms classical benchmark algorithms for pile-up mitigation in key observables. It provides a perspective for mitigating the effects of pile-up in the high luminosity era of the LHC, where up to 200 proton-proton collisions are expected to occur simultaneously.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Hardware-Based Emulator with Deep Learning Model for Building Energy Control and Prediction Based on Occupancy Sensors’ Data

Heating, ventilation, and air conditioning (HVAC) is the largest source of residential energy consumption. Occupancy sensors’ data can be used for HVAC control since it indicates the number of people in the building. HVAC and sensors form a typical cyber-physical system (CPS). In this paper, we aim to build a hardware-based emulation platform to study the occupancy data’s features, which can be further extracted by using machine learning models. In particular, we propose two hardware-based emulators to investigate the use of wired/wireless communication interfaces for occupancy sensor-based building CPS control, and the use of deep learning to predict the building energy consumption with the sensor data. We hypothesize is that the building energy consumption may be predicted by using the occupancy data collected by the sensors, and question what type of prediction model should be used to accurately predict the energy load. Another hypothesis is that an in-lab hardware/software platform could be built to emulate the occupancy sensing process. The machine learning algorithms can then be used to analyze the energy load based on the sensing data. To test the emulator, the occupancy data from the sensors is used to predict energy consumption. The synchronization scheme between sensors and the HVAC server will be discussed. We have built two hardware/software emulation platforms to investigate the sensor/HVAC integration strategies, and used an enhanced deep learning model—which has sequence-to-sequence long short-term memory (Seq2Seq LSTM)—with an attention model to predict the building energy consumption with the preservation of the intrinsic patterns. Because the long-range temporal dependencies are captured, the Seq2Seq models may provide a higher accuracy by using LSTM architectures with encoder and decoder. Meanwhile, LSTMs can capture the temporal and spatial patterns of time series data. The attention model can highlight the most relevant input information in the energy prediction by allocating the attention weights. The communication overhead between the sensors and the HVAC control server can also be alleviated via the attention mechanism, which can automatically ignore the irrelevant information and amplify the relevant information during CNN training. Our experiments and performance analysis show that, compared with the traditional LSTM neural network, the performance of the proposed method has a 30% higher prediction accuracy.

Ye, Zhijing↗
DOE OSTI2024

Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine learning methods for discovery of physical and chemical phenomena from the data, such as manifestations of symmetry breaking phenomena in electron and scanning tunneling microscopy images, or variability of the nanoparticles. Variational autoencoders (VAEs) are emerging as a powerful paradigm for the unsupervised data analysis, allowing to disentangle the factors of variability and discover optimal parsimonious representation. Here, we summarize recent developments in VAEs, covering the basic principles and intuition behind the VAEs. The invariant VAEs are introduced as an approach to accommodate scale and translation invariances present in imaging data and separate known factors of variations from the ones to be discovered. We further describe the opportunities enabled by the control over VAE architecture, including conditional, semi-supervised, and joint VAEs. Several case studies of VAE applications for toy models and experimental datasets in Scanning Transmission Electron Microscopy are discussed, emphasizing the deep connection between VAE and basic physical principles. Python codes and datasets discussed in this article are available at https://github.com/saimani5/VAE-tutorials and can be used by researchers as an application guide when applying these to their own datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Femtosecond pulse parameter estimation from photoelectron momenta using machine learning

Abstract Deep learning models have provided huge interpretation power for image-like data. Specifically, convolutional neural networks (CNNs) have demonstrated incredible acuity for tasks such as feature extraction or parameter estimation. Here we test CNNs on strong-field ionization photoelectron spectra, training on theoretical data sets to ‘invert’ experimental data. Pulse characterization is used as a ‘testing ground’, specifically we retrieve the laser intensity, where ‘traditional’ measurements typically lead to 20% uncertainty. We report on crucial data augmentation techniques required to successfully train on theoretical data and return consistent results from experiments, including accounting for detector saturation. The same procedure can be repeated to apply CNNs in a range of scenarios for strong-field ionization. Using a predictive uncertainty estimation, reliable laser intensity uncertainties of a few percent can be extracted, which are consistently lower than those given by traditional techniques. Using interpretability methods can reveal parts of the distribution that are most sensitive to laser intensity, which can be directly associated with holographic interferences. The CNNs employed provide an accurate and convenient ways to extract parameters, and represent a novel interpretational tool for strong-field ionization spectra.

Szołdra, Tomasz (ORCID:0000000228970506)↗
DOE OSTI2022

Flow Loop Study of ECT-Based Volume Fraction Monitoring in Oil–Water Two-Phase Flows

Measurement of phase volume fractions in water-containing multiphase flows is necessary for the optimization of a host of industrial flow processes. Many water-containing multiphase flows can be classified as either water-dispersed or water-continuous mixtures. A recently developed approach based on Hanai’s mixture formula and utilizing electrical capacitance tomography (ECT) sensors have shown good potential for obtaining water volume fraction estimates in two-phase water-containing flows with different water salinity levels. However, the proposed approach was investigated via controlled experiments restricted to static configurations while, in practice, multiphase flows can be dynamic and unpredictable. In this work, we perform a flow loop study of the proposed ECT-based method for volume fraction estimation in oil–water two-phase flows. Here, we evaluate the performance of the proposed method in both water-dispersed and water-continuous flow regimes by employing different types of capacitive sensors in cylindrical arrangements and parallel-plate rectangular arrangements.

02 PETROLEUM↗
DOE OSTI2022

ODI notebook additive_manufacturing_video_2022

Additive Manufacturing, video dataset Two-photon lithography (TPL) is a widely used 3D nanoprinting technique that uses laser light to create objects. Challenges to large-scale adoption of this additive manufacturing method include identifying light dosage parameters and monitoring during fabrication. A research team from LLNL, Iowa State University, and Georgia Tech is applying machine learning models to tackle these challenges-i.e., accelerate the process of identifying optimal light dosage parameters and automate the detection of part quality. Funded by LLNL's Laboratory Directed Research and Development Program, the project team has curated a video dataset of TPL processes for parameters such as light dosages, photo-curable resins, and structures. Both raw and labeled versions of the datasets are available on the links in the Open Data Initiative page. The code uses the labeled dataset. Notebook compiled by Nisha Mulakken (mulakken1@llnl.gov) for LLNL Open Data Initiative, Summer 2022. Original code provided by research team. Publications: X.Y. Lee, S.K. Saha, S. Sarkar, B. Giera. "Automated detection of part quality during two-photon lithography via deep learning." Additive Manufacturing 36, December 2020: doi.org/10.1016/j.addma.2020.101444 X.Y. Lee, S.K. Saha, S. Sarkar, B. Giera. "wo Photon lithography additive manufacturing: Video dataset of parameter sweep of light dosages, photo-curable resins, and structures." Data in Brief 32, October 2020. doi.org/10.1016/j.dib.2020.106119.

Mulakken, NishaJ↗
DOE OSTI2024

Interpreting strain tensor data to characterize and monitor reservoirs for CO2 storage and other applications

Recent advances in instrumentation have made it feasible to measure the transient strain tensor caused by small changes in fluid volume or pressure in the subsurface and this has opened the door to new opportunities for characterization and monitoring. We have deployed strainmeters and then conducted injection well tests in an underlying reservoir at 530m depth. The resulting data indicated that the horizontal strain at shallow strainmeters (30 to 40m depth) was tensile and the vertical strain was compressive. The radial strain was less than the horizontal strain, and the strain rates decreased from 100 nanostrain/day to roughly 10 n/d over a few days. The signal at two strainmeters at shallow depth were consistent, although the magnitude of the horizontal strains were different reflecting the different radial directions from the well. The signal at a deep strainmeter deployed at reservoir depth was much different, with tensile vertical strains and compressive horizontal strains. These data can be interpreted by inverting poroelastic forward models developed using numerical and analytical methods. The average horizontal strain in the caprock resembles the transient pressure in the underlying reservoir and classic type-curve methods from transient well testing can be used for preliminary interpretations of strain data. We have developed closed-form analytical solutions to a pressurized poroelastic inclusion and inhomogeneity in a half-space. This model is fast and can be inverted to estimate reservoir stiffness and geometry. Numerical models developed using finite element methods allow more details of the subsurface to be included in the inversion, but they require much longer run times and this makes inversion cumbersome using standard methods. We have developed an inversion approach that uses a proxy model created using machine learning to do most of the forward calculations. The proxy model is periodically updated and refined using the finite element model to ensure accuracy. This approach significantly reduces the computational requirements and makes it feasible to use Bayesian inversion with large numerical models. We have shown that the strain tensor in the caprock is sensitive to pressure in the reservoir, boundaries in the reservoir, and pressure in the caprock caused by leaks. These results indicate that coupling strain tensor data with inversion has the potential to help evaluate reservoirs during initial characterization, and to monitor them during the CO2 injection and storage process.

Murdoch, Larry↗
DOE OSTI2020

Machine Learning for Automated Extraction of Building Geometry

As data science comes to buildings, the promise of using machine learning and novel sources of data has received much attention. Advances in machine learning and computer vision algorithms, combined with increased access to unstructured data (e.g., images and text), have created an opportunity for automated extraction of building characteristics – cost-effectively, and at scale. Acquisition of features such as footprint are time consuming and costly to acquire with today’s manual methods, but can be streamlined through intelligent software-based solutions applied to satellite images. When combined with aerial RGB and thermal images, full 3D geometries and thermal maps can be constructed to determine additional characteristics such as window to wall ratio, height, number of stories and envelope thermal characteristics. In this paper we present three contributions to accelerate these high potential opportunities: (1) a methodical analysis of how these features can be integrated into today’s simulation and data driven software tools to enhance efficiency measure identification and owner/operator decision making; (2) development and accuracy testing of open source deep neural network methods to extract building footprints from satellite imagery, including the curation and application of openly available GIS datasets for training and continued development by others; and (3) an open framework for drone-based image capture and creation of 3D building geometries. This work represents an important bridge between high-level studies that span diverse application areas and those that detail point solutions yet cannot be easily replicated or extended.

Touzani, Samir↗
DOE OSTI2020

Hybrid geological modeling: Combining machine learning and multiple-point statistics

Accurately modeling and constructing a geologically realistic subsurface model remains an outstanding problem as the morphology controls the flow behaviors. Particularly, one of the pattern-based methods, namely cross-correlation based simulation, has been proved to be an effective way to reconstruct a realistic model, at both small and large scales. However, conditioning to point data in the large-scale problems is still a crucial issue in these algorithms, since there is always a trade-off between the quality of the realizations and the degree of point data reproduction. Specifically, it is not practical to build a training image (TI) which includes all the possibilities and variabilities. Therefore, finding a pattern that can represent the point data and, at the same time, preserving the connectivities is difficult. This leads to producing highly-connected realizations with a significant mismatch or poor models with a reasonable degree of point data reproduction. To accurately reproduce the densely distributed hard data, pixel-based methods can also produce some unrealistic artifacts around the hard data. In this paper, to overcome this challenge, however, we use pattern-based methods as they often produce more disconnected geobodies when dealing with dense hard data, and proposed a hybrid algorithm using the pattern-based methods and convolutional neural network (CNN). The trained CNN model is utilized to improve the quality of conditioning to point data for the original realizations generated by the pattern-based algorithm. As such, the mismatch locations are identified, and the same regions are used in the training of CNN to mimic the procedure through which a missing region can be filled. To evaluate the performance of the proposed hybrid algorithm, it is tested on cases with different dimensions and different numbers of facies. Then, the newly improved realizations are compared with the initial realizations generated by the pattern-based algorithm. The comparison is also conducted by the flow simulation test. And it indicates that the proposed hybrid algorithm can better reproduce the point data, while the connectivities are better preserved.

58 GEOSCIENCES↗