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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Physics-Informed Generative Adversarial Networks for Stochastic Differential Equations

We developed a new class of physics-informed generative adversarial networks (PI-GANs) to solve forward, inverse, and mixed stochastic problems in a unified manner based on a limited number of scattered measurements. Unlike standard GANs relying solely on data for training, here we encoded into the architecture of GANs the governing physical laws in the form of stochastic differential equations (SDEs) using automatic differentiation. In particular, we applied Wasserstein GANs with gradient penalty (WGAN-GP) for its enhanced stability compared to vanilla GANs. We first tested WGAN-GP in approximating Gaussian processes of different correlation lengths based on data realizations collected from simultaneous reads at sparsely placed sensors. We obtained good approximation of the generated stochastic processes to the target ones even if there is a mismatch between the input noise dimensionality and the effective dimensionality of the target stochastic processes. We also studied the overfitting issue for both the discriminator and the generator, and we found that overfitting occurs also in the generator in addition to the discriminator as previously reported. Subsequently, we considered the solution of elliptic SDEs requiring approximations of three stochastic processes, namely the solution, the forcing, and the diffusion coefficient. Here again, we assumed data collected from simultaneous reads at a limited number of sensors for the multiple stochastic processes. Furthermore, three generators were used for the PI-GANs: two of them were feed forward deep neural networks (DNNs), while the other one was the neural network induced by the SDE. For the case where we have one group of data, we employed one feed forward DNN as the discriminator, while for the case of multiple groups of data we employed multiple discriminators in PI-GANs. We solved forward, inverse, and mixed problems without changing the framework of PI-GANs, obtaining both the means and the standard deviations of the stochastic solution and the diffusion coefficient in good agreement with benchmarks. In this work, we have demonstrated the effectiveness of PI-GANs in solving SDEs for about 120 dimensions. In principle, PI-GANs could tackle very high dimensional problems given more sensor data with low-polynomial growth in computational cost.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Morphotype-resolved characterization of microalgal communities in a nutrient recovery process with ARTiMiS flow imaging microscopy

Microalgae-driven nutrient recovery represents a promising technology for phosphorus removal from wastewater while simultaneously generating biomass that can be valorized to offset treatment costs. As full-scale processes come online, system parameters including biomass composition must be carefully monitored to optimize performance and prevent culture crashes. In this study, flow imaging microscopy (FIM) was leveraged to characterize microalgal community composition in near real-time at a full-scale municipal wastewater treatment plant (WWTP) in Wisconsin, USA, and population and morphotype dynamics were examined to identify relationships between water chemistry, biomass composition, and system performance. Two FIM technologies, FlowCam and ARTiMiS, were evaluated as monitoring tools. ARTiMiS provided a more accurate estimate of total system biomass, and estimates derived from particle area as a proxy for biovolume yielded better approximations than particle counts. Deep learning classification models trained on annotated image libraries demonstrated equivalent performance between FlowCam and ARTiMiS, and convolutional neural network (CNN) classifiers proved significantly more accurate when compared to feature table-based dense neural network (DNN) models. Across a two-year study period, Scenedesmus spp. appeared most important for phosphorus removal, and were negatively impacted by elevated temperatures and increase in nitrite/nitrate concentrations. Chlorella and Monoraphidium also played an important role in phosphorus removal. For both Scenedesmus and Chlorella, smaller morphological types were more often associated with better system performance, whereas larger morphotypes likely associated with stress response(s) correlated with poor phosphorus recovery rates. Furthermore, these results demonstrate the potential of FIM as a critical technology for high-resolution characterization of industrial microalgal processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Sparse Deep Neural Network Inference using different Programming Models

Sparse deep neural networks have gained increasing attention recently in achieving speedups on inference with reduced memory footprints. However, the real-world applications are little shown with specialized optimizations, yet a wide variety of DNN tasks remain dense without exploiting the advantages of sparsity in networks. Recent work presented by MIT/IEEE/Amazon GraphChallenge has demonstrated significant speedups and various techniques. Still, we find that there is limited investigation of the impact of various Python and C\slash C++ based programming models to explore new opportunities in general cases. In this work, we provide performance evaluation through different programming models using CuPy, cuSPARSE, and OpenMP to discuss the advantages and disadvantages of our sparse implementations on single-GPU and multiple GPUs of NVIDIA DGX-A100 40GB/80GB platforms.

machine learning, HPC↗
DOE OSTI2020

Towards Query-Efficient Black-Box Adversary with Zeroth-Order Natural Gradient Descent

Despite the great achievements of the modern deep neural networks (DNNs), the vulnerability/robustness of state-of-the-art DNNs raises security concerns in many application domains requiring high reliability. Various adversarial attacks are proposed to sabotage the learning performance of DNN models. Among those, the black-box adversarial attack methods have received special attentions owing to their practicality and simplicity. Black-box attacks usually prefer less queries in order to maintain stealthy and low costs. However, most of the current black-box attack methods adopt the first-order gradient descent method, which may come with certain deficiencies such as relatively slow convergence and high sensitivity to hyper-parameter settings. In this paper, we propose a zeroth-order natural gradient descent (ZO-NGD) method to design the adversarial attacks, which incorporates the zeroth-order gradient estimation technique catering to the black-box attack scenario and the second-order natural gradient descent to achieve higher query efficiency. The empirical evaluations on image classification datasets demonstrate that ZO-NGD can obtain significantly lower model query complexities compared with state-of-the-art attack methods.

Zhao, Pu↗
DOE OSTI2024

Harnessing ML Privacy by Design Through Crossbar Array Non-idealities

Deep Neural Networks (DNNs), handling computeand data-intensive tasks, often utilize accelerators like Resistiveswitching Random-access Memory (RRAM) crossbar for energyefficient in-memory computation. Despite RRAM’s inherent nonidealities causing deviations in DNN output, this study transforms the weakness into strength. By leveraging RRAM non-idealities, the research enhances privacy protection against Membership Inference Attacks (MIAs), which reveal private information from training data. RRAM non-idealities disrupt MIA features, increasing model robustness and revealing a privacy-accuracy tradeoff. Empirical results with four MIAs and DNNs trained on different datasets demonstrate significant privacy leakage reduction with a minor accuracy drop (e.g., up to 2.8% for ResNet-18 with CIFAR-100).

artificial intelligence↗
DOE OSTI2023

Deep learning uncertainty quantification for clinical text classification

Machine learning algorithms are expected to work side-by-side with humans in decision-making pipelines. Thus, the ability of classifiers to make reliable decisions is of paramount importance. Deep neural networks (DNNs) represent the state-of-the-art models to address real-world classification. Although the strength of activation in DNNs is often correlated with the network’s confidence, in-depth analyses are needed to establish whether they are well calibrated. In this paper, we demonstrate the use of DNN-based classification tools to benefit cancer registries by automating information extraction of disease at diagnosis and at surgery from electronic text pathology reports from the US National Cancer Institute (NCI) Surveillance, Epidemiology, and End Results (SEER) population-based cancer registries. In particular, we introduce multiple methods for selective classification to achieve a target level of accuracy on multiple classification tasks while minimizing the rejection amount—that is, the number of electronic pathology reports for which the model’s predictions are unreliable. We evaluate the proposed methods by comparing our approach with the current in-house deep learning-based abstaining classifier. Overall, all the proposed selective classification methods effectively allow for achieving the targeted level of accuracy or higher in a trade-off analysis aimed to minimize the rejection rate. On in-distribution validation and holdout test data, with all the proposed methods, we achieve on all tasks the required target level of accuracy with a lower rejection rate than the deep abstaining classifier (DAC). Interpreting the results for the out-of-distribution test data is more complex; nevertheless, in this case as well, the rejection rate from the best among the proposed methods achieving 97% accuracy or higher is lower than the rejection rate based on the DAC. We show that although both approaches can flag those samples that should be manually reviewed and labeled by human annotators, the newly proposed methods retain a larger fraction and do so without retraining—thus offering a reduced computational cost compared with the in-house deep learning-based abstaining classifier.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Deep Learning for Subgrid‐Scale Turbulence Modeling in Large‐Eddy Simulations of the Convective Atmospheric Boundary Layer

Abstract In large‐eddy simulations, subgrid‐scale (SGS) processes are parameterized as a function of filtered grid‐scale variables. First‐order, algebraic SGS models are based on the eddy‐viscosity assumption, which does not always hold for turbulence. Here we apply supervised deep neural networks (DNNs) to learn SGS stresses from a set of neighboring coarse‐grained velocity from direct numerical simulations of the convective boundary layer at friction Reynolds numbers Re τ up to 1243 without invoking the eddy‐viscosity assumption. The DNN model was found to produce higher correlation between SGS stresses compared to the Smagorinsky model and the Smagorinsky‐Bardina mixed model in the surface and mixed layers and can be applied to different grid resolutions and various stability conditions ranging from near neutral to very unstable. The DNN model can capture key statistics of turbulence in a posteriori (online) tests when applied to large‐eddy simulations of the atmospheric boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Learning nonlinear operators via DeepONet based on the universal approximation theorem of operators

It is widely known that neural networks (NNs) are universal approximators of continuous functions. However, a less known but powerful result is that a NN with a single hidden layer can accurately approximate any nonlinear continuous operator. This universal approximation theorem of operators is suggestive of the structure and potential of deep neural networks (DNNs) in learning continuous operators or complex systems from streams of scattered data. Here, in this work, we thus extend this theorem to DNNs. We design a new network with small generalization error, the deep operator network (DeepONet), which consists of a DNN for encoding the discrete input function space (branch net) and another DNN for encoding the domain of the output functions (trunk net). We demonstrate that DeepONet can learn various explicit operators, such as integrals and fractional Laplacians, as well as implicit operators that represent deterministic and stochastic differential equations. We study different formulations of the input function space and its effect on the generalization error for 16 different diverse applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Architecture-Preserving Provable Repair of Deep Neural Networks

Deep neural networks (DNNs) are becoming increasingly important components of software, and are considered the state-of-the-art solution for a number of problems, such as image recognition. However, DNNs are far from infallible, and incorrect behavior of DNNs can have disastrous real-world consequences. This paper addresses the problem of architecture-preserving V-polytope provable repair of DNNs. A V-polytope defines a convex bounded polytope using its vertex representation. V-polytope provable repair guarantees that the repaired DNN satisfies the given specification on the infinite set of points in the given V-polytope. An architecture-preserving repair only modifies the parameters of the DNN, without modifying its architecture. The repair has the flexibility to modify multiple layers of the DNN, and runs in polynomial time. It supports DNNs with activation functions that have some linear pieces, as well as fully-connected, convolutional, pooling and residual layers. To the best our knowledge, this is the first provable repair approach that has all of these features. We implement our approach in a tool called APRNN. Using MNIST, ImageNet, and ACAS Xu DNNs, we show that it has better efficiency, scalability, and generalization compared to PRDNN and REASSURE, prior provable repair methods that are not architecture preserving.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Deep Neural Network High Spatiotemporal Resolution Precipitation Estimation (Deep-STEP) Using Passive Microwave and Infrared Data

Recent developments in “headline-making” deep neural networks (DNNs), specifically convolutional neural networks (CNNs), along with advancements in computational power, open great opportunities to integrate massive amounts of real-time observations to characterize spatiotemporal structures of surface precipitation. This study aims to develop a CNN algorithm, named Deep Neural Network High Spatiotemporal Resolution Precipitation Estimation (Deep-STEP), that ingests direct satellite passive microwave (PMW) brightness temperatures (Tbs) at emission and scattering frequencies combined with infrared (IR) Tbs from geostationary satellites and surface information to automatically extract geospatial features related to the precipitable clouds. These features allow the end-to-end Deep-STEP algorithm to instantaneously map surface precipitation intensities with a spatial resolution of 4 km. The main advantages of Deep-STEP, as compared to current state-of-the-art techniques, are 1) it learns and estimates complex precipitation systems directly from raw measurements in near–real time, 2) it uses the automatic spatial neighborhood feature extraction approach, and 3) it fuses coarse-resolution PMW footprints with IR images to reliably retrieve surface precipitation at a high spatial resolution. We anticipate our proposed DNN algorithm to be a starting point for more sophisticated and efficient precipitation retrieval systems in terms of accuracy, fine spatial pattern detection skills, and computational costs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Train Like a (Var)Pro: Efficient Training of Neural Networks with Variable Projection

Deep neural networks (DNNs) have achieved state-of-the-art performance across a variety of traditional machine learning tasks, e.g., speech recognition, image classification, and segmentation. The ability of DNNs to efficiently approximate high-dimensional functions has also motivated their use in scientific applications, e.g., to solve partial differential equations and to generate surrogate models. In this paper, we consider the supervised training of DNNs, which arises in many of the above applications. We focus on the central problem of optimizing the weights of the given DNN such that it accurately approximates the relation between observed input and target data. Devising effective solvers for this optimization problem is notoriously challenging due to the large number of weights, nonconvexity, data sparsity, and nontrivial choice of hyperparameters. To solve the optimization problem more efficiently, we propose the use of variable projection (VarPro), a method originally designed for separable nonlinear least-squares problems. Our main contribution is the Gauss--Newton VarPro method (GNvpro) that extends the reach of the VarPro idea to nonquadratic objective functions, most notably cross-entropy loss functions arising in classification. These extensions make GNvpro applicable to all training problems that involve a DNN whose last layer is an affine mapping, which is common in many state-of-the-art architectures. In our four numerical experiments from surrogate modeling, segmentation, and classification, GNvpro solves the optimization problem more efficiently than commonly used stochastic gradient descent (SGD) schemes. Finally, GNvpro finds solutions that generalize well, and in all but one example better than well-tuned SGD methods, to unseen data points.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Densely Connected G-invariant Deep Neural Networks with Signed Permutation Representations

We introduce and investigate, for finite groups G, G-invariant deep neural network (GDNN) architectures with ReLU activation that are densely connected- i.e., include all possible skip connections. In contrast to other G-invariant architectures in the literature, the preactivations of theG-DNNs presented here are able to transform by signed permutation representations (signed perm-reps) of G. Moreover, the individual layers of the G-DNNs are not required to be G-equivariant; instead, the preactivations are constrained to be G-equivariant functions of the network input in a way that couples weights across all layers. The result is a richer family of G-invariant architectures never seen previously. We derive an efficient implementation of G-DNNs after a reparameterization of weights, as well as necessary and sufficient conditions for an architecture to be "admissible"- i.e., nondegenerate and inequivalent to smaller architectures. We include code that allows a user to build a G-DNN interactively layer-by-layer, with the final architecture guaranteed to be admissible. We show that there are far more admissible G-DNN architectures than those accessible with the "concatenated ReLU" activation function from the literature. Finally, we apply G-DNNs to two example problems--(1) multiplication in --1, 1} (with theoretical guarantees) and (2) 3D object classification--finding that the inclusion of signed perm-reps significantly boosts predictive performance compared to baselines with only ordinary (i.e., unsigned) perm-reps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The deep-DRT: A deep neural network approach to deconvolve the distribution of relaxation times from multidimensional electrochemical impedance spectroscopy data

Electrochemical impedance spectroscopy (EIS) is an experimental technique ubiquitously used to study electrochemical systems. However, conventional EIS data interpretation through physical and equivalent circuit models is challenging because physical models are problem-specific, and equivalent circuits are often just lumped-element analogs lacking physical meaning. The distribution of relaxation times (DRT) has emerged as a complementary approach to resolve these issues. One drawback of conventional DRT deconvolution is that the EIS data is understood to be (only) a function of frequency (i.e. 1D data) and deconvolved accordingly. This work proposes a novel deconvolution method based on deep neural networks (DNNs), allowing the analysis of multidimensional EIS spectra to bridge data dependency on both frequencies and experimental conditions. Two particularly appealing traits of the deep-DRT method developed in this article are that neither regularization nor specific spacing on the state variables defining the experiment are required. Finally, leveraging DNN to examine complex EIS spectra and their dependence on experimental conditions, this work opens a new research direction in the area of EIS analysis and DRT deconvolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deep learning-based predictive models for laser direct drive at the Omega Laser Facility

The rich and complex physics of inertial confinement fusion provides a unique and challenging space for high-fidelity first-principles modeling. Consequently, simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this article, we present two deep-learning-based predictive models intended to address these difficulties. The first model (TL DNN) acts as a fast emulator of simulations as well as experiments at the Omega Laser Facility. This model is trained on a simulation database and subsequently calibrated on experimental data using transfer learning. To facilitate the development of this model, an autoencoder is developed to reduce the dimensionality of the input space by compressing the laser pulse input. The model predicts key experimental scalar observables of Omega experiments with high accuracy and minimal computational cost. This deep neural net enables rapid exploration of a high-dimensional input parameter space for an optimal implosion design. The second model (DNN SM+) aims to extend the statistical modeling work of Lees et al. [Phys. Rev. Lett. 127, 105001 (2021)], by increasing the complexity of the model space and allowing for coupling between degradation terms. Since the model capacity of DNN SM+ is higher than the model of Lees et al., DNN SM+ can potentially provide an improvement in predictive capability, and we use this model to provide insight into complicated degradation dependencies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Self-Supervised and Interpretable Anomaly Detection Using Network Transformers

Machine learning and deep neural networks (DNNs) have been proposed as a tool to identify anomalies in computer network communications. However, due the obfuscated nature of off-the-shelf machine learning models, their output often does not provide enough information to isolate the source of the anomaly to take corrective measures. In this article, we introduce the network transformer (NeT), a DNN model for anomaly detection that incorporates the graph structure of the communication network in order to improve interpretability. Further, the presented approach has the following advantages: first, enhanced interpretability by incorporating the graph structure of computer networks; second, provides a hierarchical set of features that enables analysis at different levels of granularity; second, self-supervised training that does not require labeled data. The NeT model was evaluated on a set of anomalous scenarios executed in a real industrial control system. The presented approach successfully identified the anomalies, the devices affected, and the specific connections causing the anomalies, providing a data-driven hierarchical approach to analyze the behavior of a cyber network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

XploreNAS : Explore Adversarially Robust and Hardware-efficient Neural Architectures for Non-ideal Xbars

Compute In-Memory platforms such as memristive crossbars are gaining focus as they facilitate acceleration of Deep Neural Networks (DNNs) with high area and compute efficiencies. However, the intrinsic non-idealities associated with the analog nature of computing in crossbars limits the performance of the deployed DNNs. Furthermore, DNNs are shown to be vulnerable to adversarial attacks leading to severe security threats in their large-scale deployment. Thus, finding adversarially robust DNN architectures for non-ideal crossbars is critical to the safe and secure deployment of DNNs on the edge. This work proposes a two-phase algorithm-hardware co-optimization approach called XploreNAS that searches for hardware efficient and adversarially robust neural architectures for non-ideal crossbar platforms. We use the one-shot Neural Architecture Search approach to train a large Supernet with crossbar-awareness and sample adversarially robust Subnets therefrom, maintaining competitive hardware efficiency. Our experiments on crossbars with benchmark datasets (SVHN, CIFAR10, CIFAR100) show up to ~8–16% improvement in the adversarial robustness of the searched Subnets against a baseline ResNet-18 model subjected to crossbar-aware adversarial training. We benchmark our robust Subnets for Energy-Delay-Area-Products (EDAPs) using the Neurosim tool and find that with additional hardware efficiency–driven optimizations, the Subnets attain ~1.5–1.6× lower EDAPs than ResNet-18 baseline.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Physics informed deep neural network embedded in a chemical transport model for the Amazon rainforest

Secondary organic aerosols (SOA) are fine particles in the atmosphere, which interact with clouds, radiation and affect the Earth’s energy budget. SOA formation involves chemistry in gas phase, aqueous aerosols, and clouds. Simulating these chemical processes involve solving a stiff set of differential equations, which are computationally expensive steps for three-dimensional chemical transport models. Deep neural networks (DNNs) are universal function approximators that could be used to represent the complex nonlinear changes in aerosol physical and chemical processes; however, key challenges such as generalizability to extended time periods, preservation of mass balance, simulating sparse model outputs, and maintaining physical constraints have limited their use in atmospheric chemistry. Here, we develop an approach of using a physics-informed DNN that overcomes previous such challenges and demonstrates its applicability for the chemical formation processes of isoprene epoxydiol SOA (IEPOX-SOA) over the Amazon rainforest. The DNN is trained with data generated by simulating IEPOX-SOA over the entire atmospheric column, using the Weather Research and Forecasting Model coupled with Chemistry (WRF-Chem). The trained DNN is then embedded within WRF-Chem to replace the computationally expensive default solver of IEPOX-SOA formation. The trained DNN predictions generalizes well with the default model simulation of the IEPOX-SOA mass concentrations and its size distribution (20 size bins) over several days of simulations in both dry and wet seasons. The embedded DNN reduces the computational expense of WRF-Chem by a factor of 2. Our approach shows promise in terms of application to other computationally expensive chemistry solvers in climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Data-based filtered dissipation rate modelling for multi-modal turbulent combustion: evaluating a priori model generalizability

Manifold-based models offer a computationally efficient alternative to directly transporting the thermochemical state in computational simulations of turbulent reacting flows, projecting the high-dimensional thermochemical state-space onto a low-dimensional manifold. Recent efforts have yielded a manifold-based model applicable to multi-modal combustion, enabling reconstruction of the thermochemical state from solutions to two-dimensional manifold equations in mixture fraction and generalized progress variable that are parameterised by three scalar dissipation rates. In coarse-grained simulations such as Large Eddy Simulation (LES), closure of the multi-modal manifold equations and subfilter variances/covariance requires closure of three filtered scalar dissipation rates. Here, the present work adopts a data-based approach, providing closure for the three filtered scalar dissipation rates via deep neural networks (DNNs). High-fidelity datasets corresponding to an autoigniting n-dodecane jet flame and a bluff body swirl-stabilized confined lifted spray flame of two aviation fuels (Jet-A and C1) with different ignition propensities are leveraged to generate training data that spans a diverse range of thermodynamic conditions and combustion modes, including low- and high-temperature ignition regimes in addition to premixed and nonpremixed behaviour. A final DNN model is trained to enforce inherent physical constraints by learning nonlinear functional transformations of the three filtered scalar dissipation rates. The generalizability of this constrained DNN model is demonstrated a priori via conditional statistics evaluated on the lifted spray flame with C1–a configuration that had not been included in the training data. Excellent DNN agreement with conditional DNS statistics is observed, and integrated gradients are computed to identify the most sensitive input variables. The similarity of the marginal PDFs of the most informative input variables and outputs across configurations are quantified via the Wasserstein metric, demonstrating that data-based models may successfully generalize to unseen parametric conditions so long as the most informative input variables share similar distributions across training and testing datasets.

Data-based modelling↗