Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “physical learning, networks”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Physically Informed Machine Learning Prediction of Electronic Density of States

The electronic structure of a material, such as its density of states (DOS), provides key insights into its physical and functional properties and serves as a valuable source of high-quality features for many materials screening and discovery workflows. Still, the computational cost of calculating the DOS, most commonly with density functional theory (DFT), becomes prohibitive for meeting high-fidelity or high-throughput requirements, necessitating a cheaper but sufficiently accurate surrogate. To fulfill this demand, we develop a general machine learning method based on graph neural networks for predicting the DOS purely from atomic positions, six orders of magnitude faster than DFT. This approach can effectively use large materials databases and be applied generally across the entire periodic table to materials classes of arbitrary compositional and structural diversity. We furthermore devise a highly adaptable scheme for physically informed learning which encourages the DOS prediction to favor physically reasonable solutions defined by any set of desired constraints. This functionality provides a means for ensuring that the predicted DOS is reliable enough to be used as an input to downstream materials screening workflows to predict more complex functional properties, which rely on accurate physical features.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units

Atomic structure prediction and associated property calculations are the bedrock of chemical physics. Since high-fidelity ab initio modeling techniques for computing the structure and properties can be prohibitively expensive, this motivates the development of machine-learning (ML) models that make these predictions more efficiently. Training graph neural networks over large atomistic databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. We demonstrate a novel hardware-software co-design approach to scale up the training of atomistic graph neural networks (GNN) for structure and property prediction. First, to eliminate redundant computation and memory associated with alternative padding techniques and to improve throughput via minimizing communication, we formulate the effective coalescing of the batches of variable-size atomistic graphs as the bin packing problem and introduce a hardware-agnostic algorithm to pack these batches. In addition, we propose hardware-specific optimizations including a planner and vectorization for the gather-scatter operations targeted for Graphcore’s Intelligence Processing Unit (IPU), as well as model-specific optimizations such as merged communication collectives and optimized softplus. Putting these all together, we demonstrate the effectiveness of the proposed co-design approach by providing an implementation of a well-established atomistic GNN on the Graphcore IPUs. We evaluate the training performance on multiple atomistic graph databases with varying degrees of graph counts, sizes and sparsity. Here, we demonstrate that such a co-design approach can reduce the training time of atomistic GNNs and can improve the performance by up to 1.5× compared to the baseline implementation of the model on the IPUs. Additionally, we compare our IPU implementation with a Nvidia GPU-based implementation and show that our atomistic GNN implementation on the IPUs can run 1.8× faster on average compared to the execution time on the GPUs.

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

Extreme sparsification of physics-augmented neural networks for interpretable model discovery in mechanics

Data-driven constitutive modeling with neural networks has received increased interest in recent years due to its ability to easily incorporate physical and mechanistic constraints and to overcome the challenging and time-consuming task of formulating phenomenological constitutive laws that can accurately capture the observed material response. However, even though neural network-based constitutive laws have been shown to generalize proficiently, the generated representations are not easily interpretable due to their high number of trainable parameters. Sparse regression approaches exist that allow for obtaining interpretable expressions, but the user is tasked with creating a library of model forms which by construction limits their expressiveness to the functional forms provided in the libraries. Here, in this work, we propose to train regularized physics-augmented neural network-based constitutive models utilizing a smoothed version of $L^0$-regularization. This aims to maintain the trustworthiness inherited by the physical constraints, but also enables interpretability which has not been possible thus far on any type of machine learning-based constitutive model where model forms were not assumed a priori but were actually discovered. During the training process, the network simultaneously fits the training data and penalizes the number of active parameters, while also ensuring constitutive constraints such as thermodynamic consistency. We show that the method can reliably obtain interpretable and trustworthy constitutive models for compressible and incompressible hyperelasticity, yield functions, and hardening models for elastoplasticity, using synthetic and experimental data. This work aims to set a new paradigm for interpretable machine learning models in the broad area of solid mechanics where low and limited data is available along with prior knowledge of physical constraints that the learned maps need to obey. This paradigm can potentially be extended to a broader spectrum of scientific exploration.

Data-driven constitutive models↗
DOE OSTI2022

Prediction of grain structure after thermomechanical processing of U-10Mo alloy using sensitivity analysis and machine learning surrogate model

Abstract Hot rolling and annealing are critical intermediate steps for controlling microstructures and thickness variations when fabricating uranium alloyed with 10% molybdenum (U-10Mo), which is highly relevant to worldwide nuclear non-proliferation efforts. This work proposes a machine-learning surrogate model combined with sensitivity analysis to identify and predict U-10Mo microstructure development during thermomechanical processing. Over 200 simulations were collected using physics-based microstructure models covering a wide range of thermomechanical processing routes and initial alloy grain features. Based on the sensitivity analysis, we determined that an increase in rolling reduction percentage at each processing pass has the strongest effect in reducing the grain size. Multi-pass rolling and annealing can significantly improve recrystallization regardless of the reduction percentage. With a volume fraction below 2%, uranium carbide particles were found to have marginal effects on the average grain size and distribution. The proposed stratified stacking ensemble surrogate predicts the U-10Mo grain size with a mean square error four times smaller than a standard single deep neural network. At the same time, with a significant speedup (1000×) compared to the physics-based model, the machine learning surrogate shows good potential for U-10Mo fabrication process optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

Recent advances in (scanning) transmission electron microscopy have enabled a routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for atomistic simulations. In this fashion, the theory will address experimentally emerging structures, as opposed to the full range of theoretically possible atomic configurations. However, this challenge is highly nontrivial due to the extreme disparity between intrinsic timescales accessible to modern simulations and microscopy, as well as latencies of microscopy and simulations per se. Addressing this issue requires as a first step bridging the instrumental data flow and physics-based simulation environment, to enable the selection of regions of interest and exploring them using physical simulations. Here we report the development of the machine learning workflow that directly bridges the instrument data stream into Python-based molecular dynamics and density functional theory environments using pre-trained neural networks to convert imaging data to physical descriptors. Additionally, the pathways to ensure structural stability and compensate for the observational biases universally present in the data are identified in the workflow. This approach is used for a graphene system to reconstruct optimized geometry and simulate temperature-dependent dynamics including adsorption of Cr as an ad-atom and graphene healing effects. However, it is universal and can be used for other material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Application of Quantum Machine Learning to High Energy Physics Analysis at LHC Using Quantum Computer Simulators and Quantum Computer Hardware

Machine learning enjoys widespread success in High Energy Physics (HEP) analyses at LHC. However the ambitious HL-LHC program will require much more computing resources in the next two decades. Quantum computing may offer speed-up for HEP physics analyses at HL-LHC, and can be a new computational paradigm for big data analyses in High Energy Physics.We have successfully employed three methods (1) Variational Quantum Classifier (VQC) method, (2) Quantum Support Vector Machine Kernel (QSVM-kernel) method and (3) Quantum Neural Network (QNN) method for two LHC flagship analyses: ttH (Higgs production in association with two top quarks) and H->mumu (Higgs decay to two muons, the second generation fermions). We shall address the progressive improvements in performance from method (1) to method (3).We will present our experiences and results of a study on LHC High Energy Physics data analyses with IBM Quantum Simulator and Quantum Hardware (using IBM Qiskit framework), Google Quantum Simulator (using Google Cirq framework), and Amazon Quantum Simulator (using Amazon Braket cloud service). The work is in the context of a Qubit platform (a gate-model quantum computer). Taking into account the present limitation of hardware access, different quantum machine learning methods are studied on simulators and the results are compared with classical machine learning methods (BDT, classical Support Vector Machine and classical Neural Network). Furthermore, we do apply quantum machine learning on IBM quantum hardware to compare performance between quantum simulator and quantum hardware. The work is performed by an international and interdisciplinary collaboration with the Department of Physics and Department of Computer Sciences of University of Wisconsin, CERN Quantum Technology Initiative, IBM Research Zurich, IBM T.J. Watson Research Center, Fermilab Quantum Institute, BNL Computational Science Initiative, State University of New York at Stony Brook, and Quantum Computing and AI Research of Amazon Web Services. This work pioneers a close collaboration of academic institutions with industrial corporations in the High Energy Physics analyses effort. Though the size of event samples in future HL-LHC physics and the limited number of qubits pose some challenges to the Quantum Machine learning studies for High Energy Physics, more advanced quantum computers with larger number of qubits, reduced noise and improved running time (as envisioned by IBM and Google) may outperform classical machine learning in both classification power and in speed.Although the era of efficient quantum computing may still be years away, we have made promising progress and obtained preliminary results in applying quantum machine learning to High Energy Physics. A PROOF OF PRINCIPLE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

On the feasibility of using physics-informed machine learning for underground reservoir pressure management

In this work, we evaluate the feasibility of using physics-informed machine learning (PIML) for underground energy-related pressure management. To this end, we develop a PIML framework to manage underground reservoir pressures by training neural networks to determine fluid extraction rates for dedicated extraction wells during fluid injection operations given a range of reservoir conditions (e.g., transmissivity and storativity). We implement an automatically-differentiable analytical physics model of fluid flow in porous media within the PIML framework as a proxy for more complicated models. This allows us to execute a sufficient number of training scenarios to fully evaluate the feasibility of using PIML to support pressure management activities. We quantify the number of physics-model parameters required for automatic differentiation to become more efficient than finite-difference gradient calculations. We use a simple scenario with a single injector, extractor, and critical location for our feasibility analysis. We evaluate the effect of the size of the training dataset (i.e., the number of reservoir condition samples) on the accuracy and efficiency of the PIML framework. For an equivalent number of model evaluations, the larger training dataset took less time to train and produced a neural network that was able to more accurately manage reservoir pressures. We also evaluate the effect of the training dataset batch size (i.e., number of reservoir condition samples used to update the neural network coefficients during training; i.e., how the training dataset is partitioned). While training ran faster with larger batch sizes, they produced neural networks that managed pressures less accurately. We demonstrate the approach on a more complex scenario involving 10 injectors, 10 extractors, and 4 critical locations (a relatively high well density of 20 wells/km2). We provide the number of forward and adjoint model evaluations required in each case as an indication of the feasibility of using PIML for pressure management when more complicated physics models with longer execution times are used.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

JAX-CanVeg: A Differentiable Land Surface Model

Land surface models consider the exchange of water, energy, and carbon along the soil-canopy-atmosphere continuum, which is challenging to model due to their complex interdependency and associated challenges in representing and parameterizing them. Differentiable modeling provides a new opportunity to capture these complex interactions by seamlessly hybridizing process-based models with deep neural networks (DNNs), benefiting both worlds, that is, the physical interpretation of process-based models and the learning power of DNNs. Here, we developed a differentiable land model, JAX-CanVeg. The new model builds on the legacy CanVeg by incorporating advanced functionalities through JAX in the graphic processing unit support, automatic differentiation, and integration with DNNs. We demonstrated JAX-CanVeg's hybrid modeling capability by applying the model at four flux tower sites with varying aridity. To this end, we developed a hybrid version of the Ball-Berry equation that emulates the water stress impact on stomatal closure to explore the capability of the hybrid model in (a) improving the simulations of latent heat fluxes (LE) and net ecosystem exchange (NEE), (b) improving the optimization trade-off when learning observations of both LE and NEE, and (c) benefiting a multi-layer canopy model setup. Our results show that the proposed hybrid model improved the simulations of LE and NEE at all sites, with an improved optimization trade-off over the process-based model. Additionally, the multi-layer canopy set benefited hybrid modeling at some sites. Anchored in differentiable modeling, our study provides a new avenue for modeling land-atmosphere interactions by leveraging the benefits of both data-driven learning and process-based modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A flexible proton beam imaging energy spectrometer (PROBIES) for high repetition rate or single-shot high energy density (HED) experiments (invited)

The PROBIES diagnostic is a new, highly flexible, imaging and energy spectrometer designed for laser-accelerated protons. The diagnostic can detect low-mode spatial variations in the proton beam profile while resolving multiple energies on a single detector or more. When a radiochromic film stack is employed for “single-shot mode,” the energy resolution of the stack can be greatly increased while reducing the need for large numbers of films; for example, a recently deployed version allowed for 180 unique energy measurements spanning ~3 to 75 MeV with <0.4 MeV resolution using just 20 films vs 180 for a comparable traditional film and filter stack. When utilized with a scintillator, the diagnostic can be run in high-rep-rate (>Hz rate) mode to recover nine proton energy bins. Here, we also demonstrate a deep learning-based method to analyze data from synthetic PROBIES images with greater than 95% accuracy on sub-millisecond timescales and retrained with experimental data to analyze real-world images on sub-millisecond time-scales with comparable accuracy.

3D printing↗
DOE OSTI2023

Uncertainty-aware photovoltaic generation estimation through fusion of physics with harmonics information using Bayesian neural networks

We develop an aggregate photovoltaic generation estimation methodology that uses diverse inputs and can reason on its current input-dependent predictive uncertainty. Named PVPHEst, for PhotoVoltaic Physics- & Harmonics-driven Estimator, the resulting tool is intelligently weighing and fusing information carried by the output of physics models, harmonics, and line sensors, using Bayesian neural networks and related techniques aimed at solving machine learning problems with intrinsic uncertainty quantification. As each of the three input classes carries heterogeneous information that only sheds light on one facet of the estimation problem but its value can diminish in the face of diverse grid phenomena, PV-PHEst with its estimation and uncertainty reasoning capabilities perform a nontrivial and potentially mission-critical task of value to grid operators.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Tokamak divertor plasma emulation with machine learning

Abstract Future tokamak devices that aim to create conditions relevant to power plant operations must consider strategies for mitigating damage to plasma facing components in the divertor. One of the goals of MAST-U tokamak operations is to inform these considerations by researching advanced divertor configurations that aid stable plasma detachment. Machine design, scenario planning and detachment control would all greatly benefit from tools that enable rapid calculation of scenario-relevant quantities given some input parameters. This paper presents a method for generating large, simulated scrape-off layer data sets, which was applied to generate a data set of steady-state Hermes-3 simulations of the MAST-U tokamak. A machine learning model was constructed using a Bayesian approach to hyperparameter optimisation to predict diagnosable output quantities given control-relevant input features. The resulting best-performing model, which is based on a feedforward neural network, achieves high accuracy when predicting electron temperature at the divertor target and carbon impurity radiation front position and runs in around 1 ms in inference mode. Techniques for interpreting the predictions made by the model were applied, and a high-resolution parameter scan of upstream conditions was performed to demonstrate the utility of rapidly generating accurate predictions using the emulator. This work represents a step forward in the design of machine learning-driven emulators of tokamak exhaust simulation codes in operational modes relevant to divertor detachment control and plasma scenario design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Accelerating Hamiltonian Monte Carlo for Bayesian inference in neural networks and neural operators

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network’s parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. Finally, we show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.

Bayesian inference↗
DOE OSTI2026

Recurrent convolutional neural networks for modeling nonadiabatic dynamics of quantum-classical systems

Recurrent neural networks (RNNs) have recently been extensively applied to model the time evolution in fluid dynamics, weather predictions, and even chaotic systems due to their ability to capture temporal dependencies and sequential patterns in data. Here we present an RNN model based on convolutional neural networks for modeling the nonlinear nonadiabatic dynamics of hybrid quantum-classical systems. The dynamical evolution of the hybrid systems is governed by equations of motion for classical degrees of freedom and von Neumann equation for electrons. The Physics-Aware Recurrent Convolution (PARC) neural network structure incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. Here, we apply our RNN approach to learn the space-time evolution of a one-dimensional semiclassical Holstein model after an interaction quench. For shallow quenches (small changes in electron-lattice coupling), the deterministic dynamics can be accurately captured using a single-CNN-based recurrent network. In contrast, deep quenches induce chaotic evolution, making long-term trajectory prediction significantly more challenging. Nonetheless, we demonstrate that the PARC-CNN architecture can effectively learn the statistical climate of the Holstein model under deep-quench conditions.

Holstein model↗
DOE OSTI2020

Quantifying uncertainties on fission fragment mass yields with mixture density networks

Probabilistic machine learning techniques can learn both complex relations between input features and output quantities of interest as well as take into account stochasticity or uncertainty within a data set. In this initial work, we explore the use of one such probabilistic network, the mixture density network (MDN), to reproduce fission yields and their uncertainties. In this paper, we study mass yields for the spontaneous fission of 252 Cf, exploring the number of training samples needed for converged predictions, how different levels of uncertainty propagate from the training set to the MDN predictions, and how well physical constraints of the yields—such as normalization and symmetry—are upheld by the algorithm. Finally, we test the ability of the MDN to interpolate between and extrapolate beyond samples in the training set using energy-dependent mass yields for the neutron-induced fission on 235 U. The MDN provides a reliable way to include and predict uncertainties and is a promising path forward for supplementing sparse sets of nuclear data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

ASCENDS: Advanced data SCiENce toolkit for Non-Data Scientists

Recently, advances in machine learning and artificial intelligence have been playing more and more critical roles in a wide range of areas. For the last several years, industries have shown that how learning from data, identifying patterns and making decisions with minimal human intervention can be extremely useful to their business (e.g., image classification, recommending a product to a customer, finding friends in a social network, predicting customers actions, etc.). These success stories have been motivating scientists who study physics, chemistry, materials, medicine, and many other subjects, to explore a new pathway of utilizing machine learning techniques like regression and classification for their scientific activities. However, most existing machine learning tools, systems, and methodologies have been developed for programming experts but not for scientists (or any users) who have no or little knowledge of programming. ASCENDS is a toolkit that is developed to assist scientists (or any persons) who want to use their data for machine learning tasks, more specifically, correlation analysis, regression, and classification. ASCENDS does not require programming skills. Instead, it provides a set of simple but powerful CLI (Command Line Interface) and GUI (Graphic User Interface) tools for non-data scientists to be able to intuitively perform advanced data analysis and machine learning techniques. ASCENDS has been implemented by wrapping around opensource software including Keras, TensorFlow, and scikit-learn.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Adversarial sampling of unknown and high-dimensional conditional distributions

Many engineering problems require the prediction of realization-to-realization variability or a refined description of modeled quantities. In that case, it is necessary to sample elements from unknown high-dimensional spaces with possibly millions of degrees of freedom. While there exist methods able to sample elements from probability density functions (PDF) with known shapes, several approximations need to be made when the distribution is unknown. In this paper the sampling method, as well as the inference of the underlying distribution, are both handled with a data-driven method known as generative adversarial networks (GAN), which trains two competing neural networks to produce a network that can effectively generate samples from the training set distribution. In practice, it is often necessary to draw samples from conditional distributions. When the conditional variables are continuous, only one (if any) data point corresponding to a particular value of a conditioning variable may be available, which is not sufficient to estimate the conditional distribution. This work handles this problem using an a priori estimation of the conditional moments of a PDF. Herein, two approaches, stochastic estimation, and an external neural network are compared for computing these moments; however, any preferred method can be used. The algorithm is demonstrated in the case of the deconvolution of a filtered turbulent flow field. It is shown that all the versions of the proposed algorithm effectively sample the target conditional distribution with minimal impact on the quality of the samples compared to state-of-the-art methods. Additionally, the procedure can be used as a metric for the diversity of samples generated by a conditional GAN (cGAN) conditioned with continuous variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗