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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
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 OSTI2025

Application of physics-informed neural networks (PINNs) solution to coupled thermal and hydraulic processes in silty sands

Abstract The accurate modeling of water and heat transport in soils is crucial for both geo-environmental and geothermal engineering. Traditional modeling methods are problematic because they require well-defined boundaries and initial conditions. Recently, physics-informed neural networks (PINNs), which incorporate partial differential equations (PDEs) to solve forward and inverse problems, have attracted increasing attention in machine learning research. In this study, we applied PINNs to tackle hydraulic and thermal transport coupling forward problems in silty sands. A fully connected deep neural network was utilized for training. This neural network model leverages automatic differentiation to apply the governing equations as constraints, based on the mathematical approximations established by the neural network itself. We conducted forward problems and compared the solutions derived from PINNs with those from Finite Element Method (FEM) simulations. The forward problem results demonstrate the PINNs model’s capability in predicting hydraulic transport, heat transport, and thermal–hydraulic coupling in silty sands under various boundary conditions. The PINNs exhibited great performance in simulating the thermal–hydraulic coupling problem. The accuracy of the PINNs solutions shows its potential for simulation in geotechnical engineering.

Feng, Yuan↗
DOE OSTI2022

Learning stochastic dynamics with statistics-informed neural network

We introduce a machine-learning framework named statistics-informed neural network (SINN) for learning stochastic dynamics from data. This new architecture was theoretically inspired by a universal approximation theorem for stochastic systems, which we introduce in this paper, and the projection-operator formalism for stochastic modeling. Here, we devise mechanisms for training the neural network model to reproduce the correct statistical behavior of a target stochastic process. Numerical simulation results demonstrate that a well-trained SINN can reliably approximate both Markovian and non-Markovian stochastic dynamics. We demonstrate the applicability of SINN to coarse-graining problems and the modeling of transition dynamics. Furthermore, we show that the obtained reduced-order model can be trained on temporally coarse-grained data and hence is well suited for rare-event simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

NeuroCoreX: An Open-Source FPGA-Based Spiking Neural Network Emulator with On-Chip Learning

Spiking Neural Networks (SNNs) are computational models inspired by the event-driven communication and connectivity patterns of biological neural circuits. They enable high energy efficiency and natural support for diverse architectures ranging from layered networks to small-world and graphstructured topologies. In this work, we introduce NeuroCoreX, an open-source, FPGA-based spiking neural network emulator that provides real-time, on-chip learning and flexible network organization. NeuroCoreX supports both feedforward sensory inputs streamed directly from sensors or PCs via UART and recurrent on-chip connectivity, enabling simultaneous processing and learning from external stimuli and internal network dynamics-capabilities rarely available in existing FPGA SNN platforms. The system implements a Leaky Integrate-and-Fire (LIF) neuron model with current-based synapses and supports pair-based STDP learning on both feedforward and recurrent synapses. A lightweight Python interface enables interactive configuration, live monitoring, weight read-back, and experiment control. Importantly, NeuroCoreX is tightly integrated with the SuperNeuroMAT simulator, allowing SNN models to be transferred seamlessly from software to hardware for hardware-in-the-loop development. By combining real-time plasticity, flexible connectivity, and an open-source VHDL implementation, NeuroCoreX provides an extensible and accessible platform for neuromorphic research, algorithm-hardware co-design, and energy-efficient edge intelligence.

Gautam, Ashish [ORNL]↗
DOE OSTI2022

A differentiable approach to the maximum independent set problem using dataless neural networks

The success of machine learning solutions for reasoning about discrete structures has brought attention to its adoption within combinatorial optimization algorithms. Such approaches generally rely on supervised learning by leveraging datasets of the combinatorial structures of interest drawn from some distribution of problem instances. Reinforcement learning has also been employed to find such structures. Here, in this paper, we propose a different approach in that no data is required for training the neural networks that produce the solution. In this sense, what we present is not a machine learning solution, but rather one that is dependent on neural networks and where backpropagation is applied to a loss function defined by the structure of the neural network architecture as opposed to a training dataset. In particular, we reduce the popular combinatorial optimization problem of finding a maximum independent set to a neural network and employ a dataless training scheme to refine the parameters of the network such that those parameters yield the structure of interest. Additionally, we propose a universal graph reduction procedure to handle large-scale graphs. The reduction exploits community detection for graph partitioning and is applicable to any graph type and/or density. Experimental results on both real and synthetic graphs demonstrate that our proposed method performs on par or outperforms state-of-the-art learning-based methods in terms of the size of the found set without requiring any training data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Analysis of Neural Networks as Random Dynamical Systems

In this report we present our findings and outcomes of the NNRDS (analysis of Neural Networks as Random Dynamical Systems) project. The work is largely motivated by the analogy of a large class of neural networks (NNs) with a discretized ordinary differential equation (ODE) schemes. Namely, residual NNs, or ResNets, can be viewed as a discretization of neural ODEs (NODEs) where the NN depth plays the role of the time evolution. We employ several legacy tools from ODE theory, such as stiffness, nonlocality, autonomicity, to enable regularization of ResNets thus improving their generalization capabilities. Furthermore, armed with NN analysis tools borrowed from the ODE theory, we are able to efficiently augment NN predictions with uncertainty overcoming wellknown dimensionality challenges and adding a degree of trust towards NN predictions. Finally, we have developed a Python library QUiNN (Quantification of Uncertainties in Neural Networks) that incorporates improved-architecture ResNets, besides classical feed-forward NNs, and contains wrappers to PyTorch NN models enabling several major classes of uncertainty quantification methods for NNs. Besides synthetic problems, we demonstrate the methods on datasets from climate modeling and materials science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Efficient Neural Network Approaches for Conditional Optimal Transport with Applications in Bayesian Inference

In this work, we present two neural network approaches that approximate the solutions of static and dynamic conditional optimal transport (COT) problems. Both approaches enable conditional sampling and conditional density estimation, which are core tasks in Bayesian inference—particularly in the simulation-based (“likelihood-free”) setting. Our methods represent the target conditional distribution as a transformation of a tractable reference distribution. Obtaining such a transformation, chosen here to be an approximation of the COT map, is computationally challenging even in moderate dimensions. To improve scalability, our numerical algorithms use neural networks to parameterize candidate maps and further exploit the structure of the COT problem. Our static approach approximates the map as the gradient of a partially input convex neural network. It uses a novel numerical implementation to increase computational efficiency compared to state-of-the-art alternatives. Our dynamic approach approximates the conditional optimal transport via the flow map of a regularized neural ODE; compared to the static approach, it is slower to train but offers more modeling choices and can lead to faster sampling. We demonstrate both algorithms numerically, comparing them with competing state-of-the-art approaches, using benchmark datasets and simulation-based Bayesian inverse problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Criticality analysis of nuclear binding energy neural networks

Machine learning methods, in particular deep learning methods such as artificial neural networks (ANNs) with many layers, have become widespread and useful tools in nuclear physics. However, these ANNs are typically treated as ‘black boxes’, with their architecture (width, depth, and weight/bias initialization) and the training algorithm and parameters chosen empirically by optimizing learning based on limited exploration. We test a non-empirical approach to understanding and optimizing nuclear physics ANNs by adapting a criticality analysis based on renormalization group flows in terms of the hyperparameters for weight/bias initialization, training rates, and the ratio of depth to width. This treatment utilizes the statistical properties of neural network initialization to find a generating functional for network outputs at any layer, allowing for a path integral formulation of the ANN outputs as a Euclidean statistical field theory. We use a prototypical example to test the applicability of this approach: a simple ANN for nuclear binding energies. We find that with training using a stochastic gradient descent optimizer, the predicted criticality behavior is realized, and optimal performance is found with critical tuning. However, the use of an adaptive learning algorithm leads to somewhat superior results without concern for tuning and thus obscures the analysis. Nevertheless, the criticality analysis offers a way to look within the black box of ANNs, which is a first step towards potential improvements in network performance beyond using adaptive optimizers.

artificial neural network↗
DOE OSTI2020

Extended Physics-Informed Neural Networks (XPINNs): A Generalized Space-Time Domain Decomposition Based Deep Learning Framework for Nonlinear Partial Differential Equations

Here we propose a generalized space-time domain decomposition approach for the physics-informed neural networks (PINNs) to solve nonlinear partial differential equations (PDEs) on arbitrary complex-geometry domains. The proposed framework, named eXtended PINNs ( X P I N N s ), further pushes the boundaries of both PINNs as well as conservative PINNs (cPINNs), which is a recently proposed domain decomposition approach in the PINN framework tailored to conservation laws. Compared to PINN, the XPINN method has large representation and parallelization capacity due to the inherent property of deployment of multiple neural networks in the smaller subdomains. Unlike cPINN, XPINN can be extended to any type of PDEs. Moreover, the domain can be decomposed in any arbitrary way (in space and time), which is not possible in cPINN. Thus, XPINN offers both space and time parallelization, thereby reducing the training cost more effectively. In each subdomain, a separate neural network is employed with optimally selected hyperparameters, e.g., depth/width of the network, number and location of residual points, activation function, optimization method, etc. A deep network can be employed in a subdomain with complex solution, whereas a shallow neural network can be used in a subdomain with relatively simple and smooth solutions. We demonstrate the versatility of XPINN by solving both forward and inverse PDE problems, ranging from one-dimensional to three-dimensional problems, from time-dependent to time-independent problems, and from continuous to discontinuous problems, which clearly shows that the XPINN method is promising in many practical problems. The proposed XPINN method is the generalization of PINN and cPINN methods, both in terms of applicability as well as domain decomposition approach, which efficiently lends itself to parallelized computation. The XPINN code is available on h t t p s : / / g i t h u b . c o m / A m e y a J a g t a p / X P I N N s .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Measuring the Energy Consumption and Efficiency of Deep Neural Networks: An Empirical Analysis and Design Recommendations

Addressing the "Red-AI" trend of rising energy consumption by large-scale neural networks, this study investigates the measured energy consumption of training various fully connected neural network architectures. We introduce the BUTTER-E dataset, an augmentation to the BUTTER Empirical Deep Learning dataset, containing energy consumption and performance data from 41,129 individual experimental runs spanning 30,582 distinct configurations: 13 datasets, 20 sizes (trainable parameters), 8 "shapes", and 14 depths on both CPUs and GPUs using node-level watt-meters. This dataset reveals the complex relationship between dataset size, network structure, and energy use. Our analysis uncovers a surprising, hardware-mediated non-linear relationship between energy efficiency and network design, challenging the assumption that reducing the number of parameters or FLOPs is the best way to achieve greater energy efficiency. We propose a straightforward and effective energy model that accounts for network size, computing, and memory hierarchy. Highlighting the need for cache-considerate algorithm development, we suggest a codesign approach to energy efficient network, algorithm, and hardware design. This work contributes to the fields of sustainable computing and Green AI, offering practical guidance for creating more energy-efficient neural networks and promoting sustainable AI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Automated, high-accuracy classification of textured microstructures using a convolutional neural network

Crystallographic texture is an important descriptor of material properties but requires time-intensive electron backscatter diffraction (EBSD) for identifying grain orientations. While some metrics such as grain size or grain aspect ratio can distinguish textured microstructures from untextured microstructures after significant grain growth, such morphological differences are not always visually observable. This paper explores the use of deep learning to classify experimentally measured textured microstructures without knowledge of crystallographic orientation. A deep convolutional neural network is used to extract high-order morphological features from binary images to distinguish textured microstructures from untextured microstructures. The convolutional neural network results are compared with a statistical Kolmogorov–Smirnov tests with traditional morphological metrics for describing microstructures. Results show that the convolutional neural network achieves a significantly improved classification accuracy, particularly at early stages of grain growth, highlighting the capability of deep learning to identify the subtle morphological patterns resulting from texture. The results demonstrate the potential of a convolutional neural network as a tool for reliable and automated microstructure classification with minimal preprocessing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Statistician’s Overview of Physics-Informed Neural Networks for Spatio-Temporal Data

The recent success of deep neural network models with physical constraints (so-called, Physics-Informed Neural Networks, PINNs) has led to renewed interest in the incorporation of mechanistic information in predictive models. Statisticians and others have long been interested in this problem, which has led to several practical and innovative solutions dating back decades. In this overview, we focus on the problem of data-driven prediction and inference of dynamic spatio-temporal processes that include mechanistic information, such as would be available from partial differential equations, with a strong focus on the quantification of uncertainty associated with data, process, and parameters. Here, we give a brief review of several paradigms and focus our attention on Bayesian implementations given they naturally accommodate uncertainty quantification. We then show that it is straight-forward to include the Bayesian PINN (B-PINN) within the Bayesian hierarchical model (BHM) framework that has long been considered for modeling dynamic spatio-temporal processes. Such a BHM-PINN is illustrated via a simulation study in which a latent nonlinear Burgers’ equation PDE governs the dynamics of Poisson distributed spatio-temporal data. Supplementary materials for this article are available online, including a standardized description of the materials available for reproducing the work.

Bayesian↗
DOE OSTI2020

PANTHER: A Programmable Architecture for Neural Network Training Harnessing Energy-Efficient ReRAM

The wide adoption of deep neural networks has been accompanied by ever-increasing energy and performance demands due to the expensive nature of training them. Additionally, numerous special-purpose architectures have been proposed to accelerate training: both digital and hybrid digital-analog using resistive RAM (ReRAM) crossbars. ReRAM-based accelerators have demonstrated the effectiveness of ReRAM crossbars at performing matrix-vector multiplication operations that are prevalent in training. However, they still suffer from inefficiency due to the use of serial reads and writes for performing the weight gradient and update step. A few works have demonstrated the possibility of performing outer products in crossbars, which can be used to realize the weight gradient and update step without the use of serial reads and writes. However, these works have been limited to low precision operations which are not sufficient for typical training workloads. Moreover, they have been confined to a limited set of training algorithms for fully-connected layers only. To address these limitations, we propose a bit-slicing technique for enhancing the precision of ReRAM-based outer products, which is substantially different from bit-slicing for matrix-vector multiplication only. We incorporate this technique into a crossbar architecture with three variants catered to different training algorithms. To evaluate our design on different types of layers in neural networks (fully-connected, convolutional, etc.) and training algorithms, we develop PANTHER, an ISA-programmable training accelerator with compiler support. Our design can also be integrated into other accelerators in the literature to enhance their efficiency. Our evaluation shows that PANTHER achieves up to 8.02×, 54.21×, and 103× energy reductions as well as 7.16×, 4.02×, and 16× execution time reductions compared to digital accelerators, ReRAM-based accelerators, and GPUs, respectively.

42 ENGINEERING↗
DOE OSTI2023

Efficient solutions of fermionic systems using artificial neural networks

In this study, we explore the similarities and differences between variational Monte Carlo techniques that employ conventional and artificial neural network representations of the ground-state wave function for fermionic systems. Our primary focus is on shallow neural network architectures, specifically the restricted Boltzmann machine, and we examine unsupervised learning algorithms that are appropriate for modeling complex many-body correlations. We assess the advantages and drawbacks of conventional and neural network wave functions by applying them to a range of circular quantum dot systems. Our findings, which include results for systems containing up to 90 electrons, emphasize the efficient implementation of these methods on both homogeneous and heterogeneous high-performance computing facilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

NH-PINN: Neural homogenization-based physics-informed neural network for multiscale problems

Physics-informed neural network (PINN) is a data-driven approach to solving equations. It is successful in many applications; however, the accuracy of the PINN is not satisfactory when it is used to solve multiscale equations. Homogenization approximates a multiscale equation by a homogenized equation without multiscale property; it includes solving cell problems and the homogenized equation. The cell problems are periodic, and we propose an oversampling strategy that significantly improves the PINN accuracy on periodic problems. The homogenized equation has a constant or slow dependency coefficient and can also be solved by PINN accurately. We hence proposed a 3-step method, neural homogenization based PINN (NH-PINN), to improve the PINN accuracy for solving multiscale problems with the help of homogenization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Air compressor load forecasting using artificial neural network

Air compressor systems are responsible for approximately 10% of the electricity consumed in United States and European Union industry. As many researches have proven the effectiveness of using Artificial Neural Network inair compressor performance prediction, there is still a need to forecast the air compressor electrical load profile. The objective of this study is to predict compressed air systems’ electrical load profile, which is valuable to industry practitioners as well as software providers in developing better practice and tools for load managementand look-ahead scheduling programs. Two artificial neural networks, Two-Layer Feed-Forward Neural Networkand Long Short-Term Memory were used to predict an air compressors electrical load. Compressors with three different control mechanisms are evaluated with a total number of 11,874 observations. Here, the forecasts were validated using out-of-sample datasets with 5-fold cross-validation. Models produced average coefficient ofdetermination values from 0.24 to 0.94, average root-mean-square errors from 0.05 kW - 5.83 kW, and meanabsolute scaled errors from 0.20 to 1.33. The results indicate that both artificial neural networks yield goodresults for compressors using variable speed drive (average R 2 = 0.8 and no naïve forecasting), only the longshort-term memory model gives acceptable results for compressors using on/off control (average R 2 = 0.82 and no naïve forecasting), and no satisfactory results are obtained for load/unload type air compressors (models constituting active forecasting).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Systems and methods for single-axis tracking via sky imaging and machine leanring comprising a neural network to determine an angular position of a photovoltaic power system

A system and method is disclosed for solar tracking and controlling an angular position of a photovoltaic power system. The solar tracking system includes an imaging device for capturing images of the sky; a solar position data generating module; and a control system comprising a neural network. The neural network has multiple convolutional layers to generate a first output associated with the images, and a solar position data module. A first dense layer module receives the solar position data and generates a second output. A second dense layer module receives the first output and the second output and generates a concatenated data sequence. A processor is programmed to generate a multi-planar irradiance signal (MPIS) in response to the concatenated data sequence, and determine an angular position of the PV power system and adjust the angular position in response to an angle of maximum irradiance.

Stein, Joshua↗
DOE OSTI2021

Efficient Trainability of Linear Optical Modules in Quantum Optical Neural Networks

The existence of “barren plateau landscapes” for generic discrete-variable quantum neural networks, which obstructs efficient gradient-based optimization of cost functions defined by global measurements, would be surprising in the case of generic linear optical modules in quantum optical neural networks due to the tunability of the intensity of continuous variable states and the relevant unitary group having exponentially smaller dimension. We demonstrate that coherent light in m modes can be generically compiled efficiently if the total intensity scales sublinearly with m, and extend this result to cost functions based on homodyne, heterodyne, or photon detection measurement statistics, and to noisy cost functions in the presence of attenuation. Here, we further demonstrate efficient trainability of m mode linear optical quantum circuits for variational mean field energy estimation of positive quadratic Hamiltonians for input states that do not have energy exponentially vanishing with m.

47 OTHER INSTRUMENTATION↗