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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Two-level overlapping additive Schwarz preconditioner for training scientific machine learning applications

In this work we introduce a novel two-level overlapping additive Schwarz preconditioner for accelerating the training of scientific machine learning applications. The design of the proposed preconditioner is motivated by the nonlinear two-level overlapping additive Schwarz preconditioner. The neural network parameters are decomposed into groups (subdomains) with overlapping regions. In addition, the network’s feed-forward structure is indirectly imposed through a novel subdomain-wise synchronization strategy and a coarse-level training step. Through a series of numerical experiments, which consider physicsinformed neural networks and operator learning approaches, we demonstrate that the proposed two-level preconditioner significantly speeds up the convergence of the standard (LBFGS) optimizer while also yielding more accurate machine learning models. Moreover, the devised preconditioner is designed to take advantage of model-parallel computations, which can further reduce the training time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Improving materials property predictions for graph neural networks with minimal feature engineering *

Graph neural networks (GNNs) have been employed in materials research to predict physical and functional properties, and have achieved superior performance in several application domains over prior machine learning approaches. Recent studies incorporate features of increasing complexity such as Gaussian radial functions, plane wave functions, and angular terms to augment the neural network models, with the expectation that these features are critical for achieving a high performance. Here, we propose a GNN that adopts edge convolution where hidden edge features evolve during training and extensive attention mechanisms, and operates on simple graphs with atoms as nodes and distances between them as edges. As a result, the same model can be used for very different tasks as no other domain-specific features are used. With a model that uses no feature engineering, we achieve performance comparable with state-of-the-art models with elaborate features for formation energy and band gap prediction with standard benchmarks; we achieve even better performance when the dataset size increases. Although some domain-specific datasets still require hand-crafted features to achieve state-of-the-art results, our selected architecture choices greatly reduce the need for elaborate feature engineering and still maintain predictive power in comparison.

42 ENGINEERING↗
DOE OSTI2023

Developing machine-learning potentials to study properties of the tritium formation and diffusivity in pure and defective Zircaloy-4 getters

Objective of this work was to study the formation of Sn impurity and hydride phases in Zr and study their impacts on the diffusion kinetics of 3 H by using DFT based ML approach. By implementing deep neural potential (DNP) technique, we developed potential for Zr-H and Sn impurity systems and validated the DNP by using DFT results. We found that by implementing machine learning approach, it is possible to achieve accuracy comparable to DFT level for the more realistic models by using less computational time and resources.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning-guided design, synthesis, and characterization of atomically dispersed electrocatalysts

The recent integration of machine learning into materials design has revolutionized the understanding of structure–property relationships and optimization of material properties beyond the trial-and-error paradigm. On one hand, machine learning has significantly accelerated the development of atomically dispersed metal-nitrogen-carbon (M-N-C) electrocatalysts, which traditionally heavily relied on heuristic approaches. On the other hand, the primary challenge of leveraging machine learning to expedite M-N-C materials discovery lies in the cost associated with data collection. Here, we review recent machine learning integration strategies for M-N-C catalyst development, including discussions on the typical algorithms such as symbolic regression and convolutional neural networks employed for the theoretical design, synthesis optimization via active learning, and advanced microscopy characterization. Subsequently, we provide our perspective on potential near-future directions for furthering machine learning-assisted development of new M-N-C catalysts and elucidating the complex physicochemical mechanisms governing the selectivity, activity, and durability in this class of materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Understanding Predictability of Daily Southeast U.S. Precipitation Using Explainable Machine Learning

Abstract We investigate the predictability of the sign of daily southeastern U.S. (SEUS) precipitation anomalies associated with simultaneous predictors of large-scale climate variability using machine learning models. Models using index-based climate predictors and gridded fields of large-scale circulation as predictors are utilized. Logistic regression (LR) and fully connected neural networks using indices of climate phenomena as predictors produce neither accurate nor reliable predictions, indicating that the indices themselves are not good predictors. Using gridded fields as predictors, an LR and convolutional neural network (CNN) are more accurate than the index-based models. However, only the CNN can produce reliable predictions that can be used to identify forecasts of opportunity. Using explainable machine learning we identify which variables and grid points of the input fields are most relevant for confident and correct predictions in the CNN. Our results show that the local circulation is most important as represented by maximum relevance of 850-hPa geopotential heights and zonal winds to making skillful, high-probability predictions. Corresponding composite anomalies identify connections with El Niño–Southern Oscillation during winter and the Atlantic multidecadal oscillation and North Atlantic subtropical high during summer.

Pegion, Kathy↗
NASA NTRS2024

Machine Learning for the Prediction of Local Asteroid Damages

Risk assessment studies of local asteroid hazards traditionally simulate the physics of meteors with engineering models tailored to analyze tens-of-millions of scenarios. However, these simplified approaches still need to solve time-dependent ODEs to model the entry process and the resulting ground damage. With a computational cost of O(0.01 CPU.s) per scenario, simulating these large numbers of potential entry conditions in risk assessment studies can take several days on local computers. To improve computational efficiency, we propose in this paper an orthogonal approach based on machine learning models to predict the size of damaged areas given a list of entry parameters. We train 5 machine learning methods and compare the predictions to the outputs of the PAIR model, first only with primitive entry condition variables, and then with more advanced features. We find that complex models like neural networks are well-suited to estimate blast hazards, while simpler linear models can accurately assess thermal damage. For both types of hazards, the radii of damaged areas can be predicted with around 10% average errors and a coefficient of determination (R2) of 0.99. The CPU time is decreased by a factor O(10 3 ) compared to the PAIR model, which enables the simulation of millions of scenarios in minutes, on a local computer. We then use the same machine learning approaches for a classification task where the models are trained to predict if an asteroid will produce a given level of damage. Results show that complex models like the gradient boosting classifier and the neural network can perform this task with 98% accuracy. Beyond surrogate models, we finally incorporate the machine learning algorithms to the state-of-the-art Shapley sensitivity analysis and present a ranking of the entry parameters based on their contributions to ground damages.

SMD↗
DOE OSTI2023

Predicting Biomass Yields of Advanced Switchgrass Cultivars for Bioenergy and Ecosystem Services Using Machine Learning

The production of advanced perennial bioenergy crops within marginal areas of the agricultural landscape is gaining interest due to its potential to sustainably produce feedstocks for biofuels and bioproducts while also improving the sustainability and resilience of commodity crop production. However, predicting the biomass yields of this production system is challenging because marginal areas are often relatively small and spread around agricultural fields and are typically associated with various abiotic conditions that limit crop production. Machine learning (ML) offers a viable solution as a biomass yield prediction tool because it is suited to predicting relationships with complex functional associations. The objectives of this study were to (1) evaluate the accuracy of commonly applied ML algorithms in agricultural applications for predicting the biomass yields of advanced switchgrass cultivars for bioenergy and ecosystem services and (2) determine the most important biomass yield predictors. Datasets on biomass yield, weather, land marginality, soil properties, and agronomic management were generated from three field study sites in two U.S. Midwest states (Illinois and Iowa) over three growing seasons. The ML algorithms evaluated in the study included random forests (RFs), gradient boosting machines (GBMs), artificial neural networks (ANNs), K-neighbors regressor (KNR), AdaBoost regressor (ABR), and partial least squares regression (PLSR). Coefficient of determination (R 2 ) and mean absolute error (MAE) were used to evaluate the predictive accuracy of the tested algorithms. Results showed that the ensemble methods, RF (R 2 = 0.86, MAE = 0.62 Mg/ha), GBM (R 2 = 0.88, MAE = 0.57 Mg/ha), and GBM (R 2 = 0.78, MAE = 0.66 Mg/ha), were the most accurate in predicting biomass yields of the Independence, Liberty, and Shawnee switchgrass cultivars, respectively. This is in agreement with similar studies that apply ML to multi-feature problems where traditional statistical methods are less applicable and datasets used were considered to be relatively small for ANNs. Consistent with previous studies on switchgrass, the most important predictors of biomass yield included average annual temperature, average growing season temperature, sum of the growing season precipitation, field slope, and elevation. This study helps pave the way for applying ML as a management tool for alternative bioenergy landscapes where understanding agronomic and environmental performance of a multifunctional cropping system seasonally and interannually at the sub-field scale is critical.

09 BIOMASS FUELS↗
DOE OSTI2019

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist’s toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy but are computationally expensive and scale poorly to large systems, while classical force fields are cheap and scalable, but lack transferability to new systems. Machine learning can be used to achieve the best of both approaches. Here we train a general-purpose neural network potential (ANI-1ccx) that approaches CCSD(T)/CBS accuracy on benchmarks for reaction thermochemistry, isomerization, and drug-like molecular torsions. This is achieved by training a network to DFT data then using transfer learning techniques to retrain on a dataset of gold standard QM calculations (CCSD(T)/CBS) that optimally spans chemical space. The resulting potential is broadly applicable to materials science, biology, and chemistry, and billions of times faster than CCSD(T)/CBS calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computationally Efficient Multiscale Neural Networks Applied to Fluid Flow in Complex 3D Porous Media

Abstract The permeability of complex porous materials is of interest to many engineering disciplines. This quantity can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as the simulation domains become less porous or more heterogeneous. Semi-analytical models that rely on averaged structural properties (i.e., porosity and tortuosity) have been proposed, but these features only partly summarize the domain, resulting in limited applicability. On the other hand, data-driven machine learning approaches have shown great promise for building more general models by virtue of accounting for the spatial arrangement of the domains’ solid boundaries. However, prior approaches building on the convolutional neural network (ConvNet) literature concerning 2D image recognition problems do not scale well to the large 3D domains required to obtain a representative elementary volume (REV). As such, most prior work focused on homogeneous samples, where a small REV entails that the global nature of fluid flow could be mostly neglected, and accordingly, the memory bottleneck of addressing 3D domains with ConvNets was side-stepped. Therefore, important geometries such as fractures and vuggy domains could not be modeled properly. In this work, we address this limitation with a general multiscale deep learning model that is able to learn from porous media simulation data. By using a coupled set of neural networks that view the domain on different scales, we enable the evaluation of large ( $$>512^3$$ > 512 3 ) images in approximately one second on a single graphics processing unit. This model architecture opens up the possibility of modeling domain sizes that would not be feasible using traditional direct simulation tools on a desktop computer. We validate our method with a laminar fluid flow case using vuggy samples and fractures. As a result of viewing the entire domain at once, our model is able to perform accurate prediction on domains exhibiting a large degree of heterogeneity. We expect the methodology to be applicable to many other transport problems where complex geometries play a central role.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Constraining chaos: Enforcing dynamical invariants in the training of reservoir computers

Drawing on ergodic theory, we introduce a novel training method for machine learning based forecasting methods for chaotic dynamical systems. The training enforces dynamical invariants—such as the Lyapunov exponent spectrum and the fractal dimension—in the systems of interest, enabling longer and more stable forecasts when operating with limited data. The technique is demonstrated in detail using reservoir computing, a specific kind of recurrent neural network. Finally, results are given for the Lorenz 1996 chaotic dynamical system and a spectral quasi-geostrophic model of the atmosphere, both typical test cases for numerical weather prediction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Dynamic machine learning-based optimization algorithm to improve boiler efficiency

With decreasing computational costs, improvement in algorithms, and the aggregation of large industrial and commercial datasets, machine learning is becoming a ubiquitous tool for process and business innovations. Machine learning is still lacking applications in the field of dynamic optimization for real-time control. This work presents a novel framework for performing constrained dynamic optimization using a recurrent neural network model combined with a metaheuristic optimizer. The framework is designed to augment an existing control system and is purely data-driven, like most industrial Model Predictive Control applications. Several recurrent neural network models are compared as well as several metaheuristic optimizers. Hyperparameters and optimizer parameters are tuned with parameter sweeps, and the resulting values are reported. Further, the best parameters for each optimizer and model combination are demonstrated in closed-loop control of a dynamic simulation, and several recommendations are made for generalizing this framework to other systems. Up to 0.953% improvement is realized over the non-optimized case for a simulated coal-fired boiler. While this is not a large improvement in percentage, the total economic impact is $991,000 per year, and this study builds a foundation for future machine learning with dynamic optimization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Memristor design rules for dynamic learning and edge processing applications

The ability to dynamically learn and adapt to changes in the environment is one of the hallmarks of biological systems. In this work, we identify the subset of the design space of memristive materials that is optimal for dynamic learning applications. Using an architecture inspired on the learning center of the insect brain, we implement a model system consisting of a discrete implementation of spiking neurons where dynamic learning takes place on a set of plastic synapses formed by memristor pairs in a crossbar array. Using two separate benchmarks, one comprising the dynamic learning of the Modified National Institute of Standards and Technology dataset and another one targeting one shot learning, we have identified the key properties that memristive materials should have to be optimal dynamic learners. The results obtained show that a fine degree of control of the memristor internal state is key to achieve high classification accuracy during dynamic learning but that within this optimal region learning is extremely robust both to device variability and to errors in the writing of the internal state, in all cases allowing for 2 sigma variations greater than 40% without significant loss of accuracy, hence overcoming two of the perceived limitations of memristors. By additionally requiring that learning takes place concurrently to information processing, we are able to derive a set constraints to the memristor dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Large-Scale Classification of Urban Structural Units From Remote Sensing Imagery

Remote sensing in combination with deep learning has become instrumental for efficiently and accurately classifying land-use and land-cover across large geographic areas. These technologies have also been successful in characterizing urban environments in terms of their structural units, structure types, or morphological regions. In these approaches, an urban area is partitioned into regions that exhibit homogeneous physical characteristics. However, existing approaches are typically limited to a single city, use inconsistent typologies, and lack scalability and generalization capacity. In this article, we propose an urban structural units categorization scheme and demonstrate its utility by applying it to 13 cities. Inspired by the lack of scalability and generalization capacity in urban structural units mapping, we extend the reach of deep learning and conduct a set of classification experiments in all 13 cities. These experiments offer insights into the strengths and limitations of deep neural networks for classifying urban structural units over diverse geographic regions and on heterogeneous collections of satellite imagery. The efficacy of the proposed deep learning approach is compared to a baseline method of multiscale image features and support vector machines. Our validation on five cities shows that better performance is achieved with deep neural networks. Additionally, we evaluate the impact of input size, model depth, and spatial pyramid pooling to assess the generalization capacity of deep neural networks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

InClass nets: independent classifier networks for nonparametric estimation of conditional independence mixture models and unsupervised classification

Abstract Conditional independence mixture models (CIMMs) are an important class of statistical models used in many fields of science. We introduce a novel unsupervised machine learning technique called the independent classifier networks (InClass nets) technique for the nonparameteric estimation of CIMMs. InClass nets consist of multiple independent classifier neural networks (NNs), which are trained simultaneously using suitable cost functions. Leveraging the ability of NNs to handle high-dimensional data, the conditionally independent variates of the model are allowed to be individually high-dimensional, which is the main advantage of the proposed technique over existing non-machine-learning-based approaches. Two new theorems on the nonparametric identifiability of bivariate CIMMs are derived in the form of a necessary and a (different) sufficient condition for a bivariate CIMM to be identifiable. We use the InClass nets technique to perform CIMM estimation successfully for several examples. We provide a public implementation as a Python package called RainDancesVI.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Learning from the density to correct total energy and forces in first principle simulations

We propose a new molecular simulation framework that combines the transferability, robustness, and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learning model. The key to achieve this mix is to use a standard density functional theory (DFT) simulation as a preprocessor for the atomic and molecular information, obtaining a good quality electronic density. General, symmetry preserving, atom-centered electronic descriptors are then built from this density to train a neural network to correct the baseline DFT energies and forces. These electronic descriptors encode much more information than local atomic environments, allowing a simple neural network to reach the accuracy required for the problem of study at a negligible additional cost. The balance between accuracy and efficiency is determined by the baseline simulation. This is shown in results where high level quantum chemical accuracy is obtained for simulations of liquid water at standard DFT cost or where high level DFT-accuracy is achieved in simulations with a low-level baseline DFT calculation at a significantly reduced cost.

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

Survey of Machine Learning-Based Rotating Detonation Engine Diagnostics: Evaluation for Broad Application in Experimental Facilities

This work evaluates and compares various convolutional neural networks (CNNs) trained in previous NETL studies according to metrics effecting diagnostic feasibility, external applicability, and performance. Each CNN surveyed, including image classification, object detection, and time series classification, is used to develop total RDE diagnostics and evaluated alongside conventional techniques with respect to real-time capabilities. Real-time capable diagnostics are deployed and evaluated in the laboratory environment using an altered experimental setup, which is outlined herein for possible adaptations in external experimental facilities.

Johnson, Kristyn↗
DOE OSTI2023

Survey of Machine Learning-Based Rotating Detonation Engine Diagnostics: Evaluation for Broad Application in Experimental Facilities

This work evaluates and compares various convolutional neural networks (CNNs) trained in previous NETL studies according to metrics effecting diagnostic feasibility, external applicability, and performance. Each CNN surveyed, including image classification, object detection, and time series classification, is used to develop total RDE diagnostics and evaluated alongside conventional techniques with respect to real-time capabilities. Real-time capable diagnostics are deployed and evaluated in the laboratory environment using an altered experimental setup, which is outlined herein for possible adaptations in external experimental facilities.

Johnson, Kristyn↗