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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mitigation of spatial nonstationarity with vision transformers

Spatial nonstationarity, the location variance of features’ statistical distributions, is ubiquitous in many natural settings. For example, in geological reservoirs rock matrix porosity varies vertically due to geomechanical compaction trends, in mineral deposits grades vary due to sedimentation and concentration processes, in hydrology rainfall varies due to the atmosphere and topography interactions, and in metallurgy crystalline structures vary due to differential cooling. Conventional geostatistical modeling workflows rely on the assumption of stationarity to be able to model spatial features for geostatistical inference. Nevertheless, this is often not a realistic assumption when dealing with nonstationary spatial data and this has motivated a variety of nonstationary spatial modeling workflows such as trend and residual decomposition, cosimulation with secondary features, and spatial segmentation and independent modeling over stationary subdomains. The advent of deep learning technologies has enabled new workflows for modeling spatial relationships. However, there is a paucity of demonstrated best practice and general guidance on mitigation of spatial nonstationarity with deep learning in the geospatial context. We demonstrate the impact of two common types of geostatistical spatial nonstationarity on deep learning model prediction performance and propose the mitigation of such impacts using self-attention (vision transformer) models. We demonstrate the utility of vision transformers for the mitigation of nonstationarity with relative errors as low as 10%, exceeding the performance of alternative deep learning methods such as convolutional neural networks. We establish best practice by demonstrating the ability of self-attention networks for modeling large-scale spatial relationships in the presence of commonly observed geospatial nonstationarity.

58 GEOSCIENCES↗
DOE OSTI2020

Multiscale modeling high-order methods and data-driven modeling

Projection-based reduced-order models (ROMs) comprise a promising set of data-driven approaches for accelerating the simulation of high-fidelity numerical simulations. Standard projection-based ROM approaches, however, suffer from several drawbacks when applied to the complex nonlinear dynamical systems commonly encountered in science and engineering. These limitations include a lack of stability, accuracy, and sharp a posteriori error estimators. This work addresses these limitations by leveraging multiscale modeling, least-squares principles, and machine learning to develop novel reduced-order modeling approaches, along with data-driven a posteriori error estimators, for dynamical systems. Theoretical and numerical results demonstrate that the two ROM approaches developed in this work - namely the windowed least-squares method and the Adjoint Petrov - Galerkin method - yield substantial improvements over state-of-the-art approaches. Additionally, numerical results demonstrate the capability of the a posteriori error models developed in this work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Extracting Material Property Measurements from Scientific Literature with Limited Annotations

Extracting material property data from scientific text is pivotal for advancing data-driven research in chemistry and materials science; however, the extensive annotation effort required to produce training data for named entity recognition (NER) models for this task often makes it a barrier to extracting specialized data sets. Here, in this work, we present a comparative study of the conventional, supervised NER methodology to alternative few-shot learning architectures and large language model (LLM)-based approaches that mitigate the need to label large training data sets. We find that the best-performing LLM (GPT-4o) not only excels in directly extracting relevant material properties based on limited examples but also enhances supervised learning through data augmentation. We supplement our findings with error and data quality assessments to provide a nuanced understanding of factors that impact property measurement extraction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Efficient learning of power grid voltage control strategies via model-based deep reinforcement learning

Here this article proposes a model-based deep reinforcement learning (DRL) method to design emergency control strategies for short-term voltage stability problems in power systems. Recent advances show promising results for model-free DRL-based methods in power systems control problems. But in power systems applications, these model-free methods have certain issues related to training time (clock time) and sample efficiency; both are critical for making state-of-the-art DRL algorithms practically applicable. DRL-agent learns an optimal policy via a trial-and-error method while interacting with the real-world environment. It is also desirable to minimize the direct interaction of the DRL agent with the real-world power grid due to its safety-critical nature. Additionally, the state-of-the-art DRL-based policies are mostly trained using a physics-based grid simulator where dynamic simulation is computationally intensive, lowering the training efficiency. We propose a novel model-based DRL framework where a deep neural network (DNN)-based dynamic surrogate model (SM), instead of a real-world power grid or physics-based simulation, is utilized within the policy learning framework, making the process faster and more sample efficient. However, having stable training in model-based DRL is challenging because of the complex system dynamics of large-scale power systems. We addressed these issues by incorporating imitation learning to have a warm start in policy learning, reward-shaping, and multi-step loss in surrogate model training. Finally, we achieved 97.5% reduction in samples and 87.7% reduction in training time for an application to the IEEE 300-bus test system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

..delta..-Learning of High-Fidelity Electronic Structure Using Graph Neural Networks with Modified Node-Level Features

In this work, we present a ..delta..-learning approach for predicting the eigenvalues calculated with the hybrid functional HSE06 (..epsilon..nkHSE) for a set of metal and nitrogen doped graphene catalysts (MNCs) from Perdew-Burke-Ernzerhof (PBE) inputs. The model presented here incorporates electronic scalar features along with structural information in a graph neural network (GNN). In particular, the PBE eigenvalues for different bands and k-points and orbital-resolved projectors are combined with the applied potential as node-level features along with structural information within the Atomistic Line Graph Neural Network (ALIGNN) architecture. These features enable flexibility for systems with electrified interfaces, such as in electrocatalysts and achieves mean absolute error (MAE) of less than 0.1 eV. The machine learning model reported here achieves a strong generalization to left-out adsorbates (MAE = 0.074 eV) and leave-one-chemical-space-out (MAE = 0.08 eV) and completely left-out metals (MAE = 0.072 eV), confirming the robustness of the machine learning (ML) model in predicting ..epsilon..nkHSE.

36 MATERIALS SCIENCE↗
NASA NTRS1992

A new neural net approach to robot 3D perception and visuo-motor coordination

A novel neural network approach to robot hand-eye coordination is presented. The approach provides a true sense of visual error servoing, redundant arm configuration control for collision avoidance, and invariant visuo-motor learning under gazing control. A 3-D perception network is introduced to represent the robot internal 3-D metric space in which visual error servoing and arm configuration control are performed. The arm kinematic network performs the bidirectional association between 3-D space arm configurations and joint angles, and enforces the legitimate arm configurations. The arm kinematic net is structured by a radial-based competitive and cooperative network with hierarchical self-organizing learning. The main goal of the present work is to demonstrate that the neural net representation of the robot 3-D perception net serves as an important intermediate functional block connecting robot eyes and arms.

Lee, Sukhan↗
DOE OSTI2024

Quantifying local and global mass balance errors in physics-informed neural networks

Physics-informed neural networks (PINN) have recently become attractive for solving partial differential equations (PDEs) that describe physics laws. By including PDE-based loss functions, physics laws such as mass balance are enforced softly in PINN. This paper investigates how mass balance constraints are satisfied when PINN is used to solve the resulting PDEs. We investigate PINN’s ability to solve the 1D saturated groundwater flow equations (diffusion equations) for homogeneous and heterogeneous media and evaluate the local and global mass balance errors. We compare the obtained PINN’s solution and associated mass balance errors against a two-point finite volume numerical method and the corresponding analytical solution. We also evaluate the accuracy of PINN in solving the 1D saturated groundwater flow equation with and without incorporating hydraulic heads as training data. We demonstrate that PINN’s local and global mass balance errors are significant compared to the finite volume approach. Tuning the PINN’s hyperparameters, such as the number of collocation points, training data, hidden layers, nodes, epochs, and learning rate, did not improve the solution accuracy or the mass balance errors compared to the finite volume solution. Mass balance errors could considerably challenge the utility of PINN in applications where ensuring compliance with physical and mathematical properties is crucial.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Leveraging data mining, active learning, and domain adaptation for efficient discovery of advanced oxygen evolution electrocatalysts

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study presents a multistage machine learning (ML) approach to streamline the discovery and optimization of complex multimetallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then, the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we demonstrate an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially benchmark in electrocatalysts research.

Science & Technology - Other Topics↗
NASA NTRS2018

Addressing Human Error in International Space Station Flight Control Teams: Advances in Ground Training for Science Operators

In flight control, as with any human in the loop system, operator error is an inevitable reality. On the International Space Station (ISS) where crew time and physical resources are precious and often irreplaceable, operator errors can result in significant, irreversible consequences. Flight controllers at the Payload Operations Integration Center (POIC) located at NASA's Marshall Space Flight Center (MSFC) in Huntsville, Alabama know this reality well. At the POIC, operator errors can be caused by a variety of factors, from poor hardware or software design to environmental factors such as time pressure or fatigue. The most difficult errors to address, however, are those which result from ineffective teamwork. To address these teamwork errors, trainers at the POIC have drawn best practices from high reliability industries as well as from our sister ISS control center at the Johnson Space Center (JSC) in Houston, Texas, to develop and implement a new training program focused specifically on teamwork skills. This training program, called Team Skills Training, is inspired by modern and historical training programs developed by NASA and is specifically tailored to the needs of the payload operations flight control team at the POIC. The program consists of training for both certified and trainee flight controllers, and covers team skills topics such as situational awareness, leadership, and communication skills. To maximize effectiveness, the program uses novel instructional techniques which extend beyond the classroom to encourage students to apply what they have learned to their day to day work. Minimizing operator errors in flight control is an endeavor which requires constant vigilance and continuous improvement. At the POIC, Team Skills Training is an important step in this journey.

Harris, Samantha S.↗
DOE OSTI2020

Improving Enzyme Optimum Temperature Prediction with Resampling Strategies and Ensemble Learning

Accurate prediction of the optimal catalytic temperature ( T opt ) of enzymes is vital in biotechnology, as enzymes with high T opt values are desired for enhanced reaction rates. Recently, a machine learning method (temperature optima for microorganisms and enzymes, TOME) for predicting T opt was developed. TOME was trained on a normally distributed data set with a median T opt of 37 °C and less than 5% of T opt values above 85 °C, limiting the method’s predictive capabilities for thermostable enzymes. Due to the distribution of the training data, the mean squared error on T opt values greater than 85 °C is nearly an order of magnitude higher than the error on values between 30 and 50 °C. Here, we apply ensemble learning and resampling strategies that tackle the data imbalance to significantly decrease the error on high T opt values (>85 °C) by 60% and increase the overall R 2 value from 0.527 to 0.632. The revised method, temperature optima for enzymes with resampling (TOMER), and the resampling strategies applied in this work are freely available to other researchers as Python packages on GitHub.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Untangling Sources of Error in the Density-Functional Many-Body Expansion

The many-body expansion provides a framework for data-driven applications of electronic structure theory, including parametrization of classical force fields and machine learning. In this article, we demonstrate that its use significantly amplifies quadrature grid errors when modern density-functional approximations are employed. Standard grids that work well in conventional density-functional calculations result in runaway error accumulation when used with the many-body expansion. At the same time, delocalization error is also exacerbated, leading to exaggerated estimates of nonadditive n-body interactions. This is illustrated for anion–water clusters using the SCAN, r2SCAN, ωB97X-V and ωB97M-V functionals. By employing dense quadrature grids, the inherent self-interaction error is exposed, which can then be mitigated using a variety of other strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Uncertainty quantification for misspecified machine learned interatomic potentials

The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now plausibly target quantitative predictions in a variety of settings, which has brought renewed interest in robust means to quantify uncertainties. In many practical settings where model complexity is constrained (e.g., due to performance considerations), misspecification — the inability of any one choice of model parameters to exactly match all training data — is a key contributor to errors that is often disregarded. Here, we employ a recent misspecification-aware regression technique to quantify parameter uncertainties, which is then propagated to a broad range of phase and defect properties in tungsten. The propagation is performed through both brute-force resampling and implicit Taylor expansion. The propagated misspecification uncertainties robustly quantify and bound errors on a broad range of material properties. We demonstrate application to recent foundational machine learning interatomic potentials, accurately predicting and bounding errors in MACE-MPA-0 energy predictions across the diverse materials project database.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Domain-Specific Type-Safe APIs for Hierarchical Scientific Data with Modern C++

General-purpose library application programming interfaces (APIs) for self-describing hierarchical scientific data storage, such as the HDF5 and NetCDF libraries, are traditionally of runtime nature. Runtime errors for entry existence and data types are typically caught later in the development process of higher-level application-specific APIs. In this paper, we propose exploiting modern C++ metaprogramming features to add compile-time type-safety to improve the interaction with a well-defined metadata-rich scientific schema in domain-specific hierarchical datasets. We tackle two aspects of common use: (i) direct data access, (ii) flexible “in-memory” index models for efficient search and data processing. The proposed APIs use C++17’s template type auto deduction features, C++11’s enum class for type-safety and C-style preprocessor macros for generative templated code. We showcase the pros and cons of our initial work on the standard NeXus schema used for annotating and storing experimental neutron scattering data at several facilities around the world on top of HDF5. Extendable compile-time type-safe APIs are a desirable feature that could be indexed by any modern integrated development environment (IDE). Hence, such APIs can help ease the learning curve for domain scientists using a less error-prone software interaction to enhance the findability of their data without resorting to a domain-specific language (DSL).

Godoy, William↗
DOE OSTI2021

GEDet: Detecting Erroneous Nodes with A Few Examples

Detecting nodes with erroneous values in real-world graphs re- mains challenging due to the lack of examples and various error scenarios. We demonstrate GEDet, an error detection engine that can detect erroneous nodes in graphs with a few examples. The GEDet framework tackles error detection as a few-shot node classification problem. We invite the attendees to experience the following unique features. (1) Few-shot detection. Users only need to provide a few examples of erroneous nodes to perform error detection with GEDet. GEDet achieves desirable accuracy with (a) a graph augmentation module, which automatically generates synthetic examples to learn the classifier, and (b) an adversarial detection module, which improves classifiers to better distinguish erroneous nodes from both cleaned nodes and synthetic examples. We show that GEDet significantly improves the state-of-the-art error detection methods. (2) Diverse error scenarios. GEDet profiles data errors with a built-in library of transformation functions from correct values to errors. Users can also easily “plug in” new error types or examples. (3) User-centric detection. GEDet supports (a) an active learning mode to engage users to verify detected results, and adapts the error detection process accordingly; and (b) visual interfaces to interpret and track detected errors.

Guan, Sheng↗
DOE OSTI2021

Uncertainty bounds for multivariate machine learning predictions on high-strain brittle fracture

Simulation of the crack network evolution on high strain rate impact experiments performed in brittle materials is very compute-intensive. The cost increases even more if multiple simulations are needed to account for the randomness in crack length, location, and orientation, which is inherently found in real-world materials. Constructing a machine learning emulator can make the process faster by orders of magnitude. There has been little work, however, on assessing the error associated with their predictions. Estimating these errors is imperative for meaningful overall uncertainty quantification. In this work, we extend the heteroscedastic uncertainty estimates to bound a multiple output machine learning emulator. Overall, we find that the response prediction is accurate within its predicted errors, but with a somewhat conservative estimate of uncertainty.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Learning control for minimizing a quadratic cost during repetitions of a task

In many applications, control systems are asked to perform the same task repeatedly. Learning control laws have been developed over the last few years that allow the controller to improve its performance each repetition, and to converge to zero error in tracking a desired trajectory. This paper generates a new type of learning control law that learns to minimize a quadratic cost function for tracking. Besides being of interest in its own right, this objective alleviates the need to specify a desired trajectory that can actually be performed by the system. The approach used here is to adapt appropriate methods from numerical optimization theory in order to produce learning control algorithms that adjust the system command from repetition to repetition in order to converge to the quadratic cost optimal trajectory.

Longman, Richard W.↗
DOE OSTI2024

Deep Nonparametric Estimation of Operators between Infinite Dimensional Spaces

Learning operators between infinitely dimensional spaces is an important learning task arising in machine learning, imaging science, mathematical modeling and simulations, etc. This paper studies the nonparametric estimation of Lipschitz operators using deep neural networks. Non-asymptotic upper bounds are derived for the generalization error of the empirical risk minimizer over a properly chosen network class. Under the assumption that the target operator exhibits a low dimensional structure, our error bounds decay as the training sample size increases, with an attractive fast rate depending on the intrinsic dimension in our estimation. Our assumptions cover most scenarios in real applications and our results give rise to fast rates by exploiting low dimensional structures of data in operator estimation. We also investigate the influence of network structures (e.g., network width, depth, and sparsity) on the generalization error of the neural network estimator and propose a general suggestion on the choice of network structures to maximize the learning efficiency quantitatively.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2020

Deepti: Deep-Learning-Based Tropical Cyclone Intensity Estimation System

Tropical cyclones are one of the costliest natural disasters globally because of the wide range of associated hazards. Thus, an accurate diagnostic model for tropical cyclone intensity can save lives and property. There are a number of existing techniques and approaches that diagnose tropical cyclone wind speed using satellite data at a given time with varying success. This paper presents a deep learning-based objective, diagnostic estimate of tropical cyclone intensity from infrared satellite imagery with 13.24 kt Root Mean Squared Error (RMSE). In addition, a visualization portal in a production system is presented that displays deep learning output and contextual information for end users, one of the first of its kind.

Manil Maskey↗