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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Self-organization in neural networks - Applications in structural optimization

The present paper discusses the applicability of ART (Adaptive Resonance Theory) networks, and the Hopfield and Elastic networks, in problems of structural analysis and design. A characteristic of these network architectures is the ability to classify patterns presented as inputs into specific categories. The categories may themselves represent distinct procedural solution strategies. The paper shows how this property can be adapted in the structural analysis and design problem. A second application is the use of Hopfield and Elastic networks in optimization problems. Of particular interest are problems characterized by the presence of discrete and integer design variables. The parallel computing architecture that is typical of neural networks is shown to be effective in such problems. Results of preliminary implementations in structural design problems are also included in the paper.

Hajela, Prabhat↗
DOE OSTI2021

A seamless multiscale operator neural network for inferring bubble dynamics

Modelling multiscale systems from nanoscale to macroscale requires the use of atomistic and continuum methods and, correspondingly, different computer codes. Here, we develop a seamless method based on DeepONet, which is a composite deep neural network (a branch and a trunk network) for regressing operators. In particular, we consider bubble growth dynamics, and we model tiny bubbles of initial size from 100 nm to 10 $\mathrm {\mu }\textrm {m}$ , modelled by the Rayleigh–Plesset equation in the continuum regime above 1 $\mathrm {\mu }\textrm {m}$ and the dissipative particle dynamics method for bubbles below 1 $\mathrm {\mu }\textrm {m}$ in the atomistic regime. After an offline training based on data from both regimes, DeepONet can make accurate predictions of bubble growth on-the-fly (within a fraction of a second) across four orders of magnitude difference in spatial scales and two orders of magnitude in temporal scales. The framework of DeepONet is general and can be used for unifying physical models of different scales in diverse multiscale applications.

Mechanics↗
DOE OSTI2026

Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

Machine learning (ML) provides powerful pathways for predicting spectroscopic observables from atomic structures, but its broader impact depends on making model predictions interpretable in terms of physical and chemical principles. Here, we introduce a physics-guided graph neural network (GNN) model that predicts Zn K-edge X-ray spectroscopy (XAS) spectra of aqueous ZnCl 2 solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (<0.1 m) to highly concentrated (30 m, “water-in-salt”) regimes and scales efficiently to large, disordered liquid systems beyond the reach of conventional ab initio approaches. Gradient-based attribution analysis reveals that the model learns physically meaningful structure-spectrum relationships. Ligand-specific attributions reflect orbital hybridization patterns and the origin of the excitations derived from the density functional theory. Bond-length attributions recover spectral shifts consistent with multiple-scattering theory. Finally, this work bridges data-driven prediction with electronic-structure theory, establishing a general paradigm for interpretable ML that links atomic structure, electronic structure, and spectroscopic observables.

25 ENERGY STORAGE↗
DOE OSTI2021

Evaluating Automated Face Identity-Masking Methods with Human Perception and a Deep Convolutional Neural Network

Face de-identification (or “masking”) algorithms have been developed in response to the prevalent use of video recordings in public places. Here, we evaluated the success of face identity masking for human perceivers and a deep convolutional neural network (DCNN). Eight de-identification algorithms were applied to videos of drivers’ faces, while they actively operated a motor vehicle. These masks were pre-selected to be applicable to low-quality video and to maintain coarse information about facial actions. Humans studied high-resolution images to learn driver identities and were tested on their recognition of active drivers in low-resolution videos. Faces in the videos were either unmasked or were masked by one of the eight algorithms. When participants were tested immediately after learning (Experiment 1), all masks reduced identification, with six of eight masks reducing identification to extremely poor performance. In a second experiment, two of the most effective masks were tested after a delay of 7 or 28 days. The delay did not further reduce identification of the masked faces. In all masked conditions, participants maintained stringent decision criteria, with low confidence in recognition, further indicating the effectiveness of the masks. Next, the DCNN performed an identity-matching task between high-resolution images and masked videos—a task analogous to that done by humans. The pattern of accuracy for the DCNN mirrored some, but not all, aspects of human performance, highlighting the need to test the effectiveness of identity masking for both humans and machines. The DCNN was also tested on its ability to match identity between masked and unmasked versions of the same video, based only on the face. DCNN performance for the eight masks offers insight into the nature of the information in faces that is coded in these networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Reconstructing the Stripping History of the Sagittarius Stream with Neural Networks

The Sagittarius (Sgr) Stream is produced by the ongoing disruption of the Sgr dwarf spheroidal (dSph) galaxy and is thought to contain multiple wraps that were stripped during different pericentric passages. In this study, we introduce a neural-network–based method trained on N-body simulations to infer the stripping time of Sgr Stream stars directly from their phase-space coordinates. We combine spectroscopic data from SEGUE, APOGEE DR17, and LAMOST DR7 low-resolution spectroscopic (LRS) survey with Gaia EDR3 astrometry and distance estimates from the latest StarHorse catalog to identify high-quality Sgr Stream members. Applying our method to these stars, we measure a clear metallicity gradient with stripping time, well described by a linear relation with slope ∼0.3 dex Gyr −1 . We further predict the stripping times of globular clusters previously suggested to originate from the Sgr dSph. M 54, Terzan 7, Terzan 8, and Arp 2 exhibit stripping times consistent with being currently bound to the Sgr remnant. Pal 12, Whiting 1, and NGC 2419 are inferred to have been stripped 0.9 ± 0.1, 1.1 ± 0.2, and 2.1 ± 0.2 Gyr ago, respectively. For NGC 4147 and NGC 5634, whose membership in the Sgr system remains uncertain, our analysis suggests stripping times of 1.1 ± 0.4 and 1.1 ± 0.1 Gyr, respectively, if they are ultimately confirmed as genuine Sgr members. These results demonstrate that data-driven models of dynamical stripping histories offer a promising approach for reconstructing the formation and chemical evolution of the Sgr Stream.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

First Steps Toward Incorporating Image Based Diagnostics Into Particle Accelerator Control Systems Using Convolutional Neural Networks

At present, a variety of image-based diagnostics are used in particle accelerator systems. Often times, these are viewed by a human operator who then makes appropriate adjustments to the machine. Given recent advances in using convolutional neural networks (CNNs) for image processing, it should be possible to use image diagnostics directly in control routines (NN-based or otherwise). This is especially appealing for non-intercepting diagnostics that could run continuously during beam operation. Here, we show results of a first step toward implementing such a controller: our trained CNN can predict multiple simulated downstream beam parameters at the Fermilab Accelerator Science and Technology (FAST) facility's low energy beamline using simulated virtual cathode laser images, gun phases, and solenoid strengths.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Do graph neural networks learn traditional jet substructure?

At the CERN LHC, the task of jet tagging, whose goal is to infer the origin of a jet given a set of final-state particles, is dominated by machine learning methods. Graph neural networks have been used to address this task by treating jets as point clouds with underlying, learnable, edge connections between the particles inside. We explore the decision-making process for one such state-of-the-art network, ParticleNet, by looking for relevant edge connections identified using the layerwise-relevance propagation technique. As the model is trained, we observe changes in the distribution of relevant edges connecting different intermediate clusters of particles, known as subjets. The resulting distribution of subjet connections is different for signal jets originating from top quarks, whose subjets typically correspond to its three decay products, and background jets originating from lighter quarks and gluons. This behavior indicates that the model is using traditional jet substructure observables, such as the number of prongs -- energetic particle clusters -- within a jet, when identifying jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Prolongation of SMAP to Spatiotemporally Seamless Coverage of Continental U.S. Using a Deep Learning Neural Network

The Soil Moisture Active Passive (SMAP) mission has delivered valuable sensing of surface soil moisture since 2015. However, it has a short time span and irregular revisit schedules. Utilizing a state-of-the-art time series deep learning neural network, Long Short-Term Memory (LSTM), we created a system that predicts SMAP level-3 moisture product with atmospheric forcings, model-simulated moisture, and static physiographic attributes as inputs. The system removes most of the bias with model simulations and improves predicted moisture climatology, achieving small test root-mean-square errors (<0.035) and high-correlation coefficients >0.87 for over 75% of Continental United States, including the forested southeast. As the first application of LSTM in hydrology, we show the proposed network avoids overfitting and is robust for both temporal and spatial extrapolation tests. LSTM generalizes well across regions with distinct climates and environmental settings. With high fidelity to SMAP, LSTM shows great potential for hindcasting, data assimilation, and weather forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Artificial Neural Network Based Group Contribution Method for Estimating Cetane and Octane Numbers of Hydrocarbons and Oxygenated Organic Compounds

Chemical pathways for converting biomass into fuels produce compounds for which key physical and chemical property data are unavailable. We developed an artificial neural network based group contribution method for estimating cetane and octane numbers that captures the complex dependence of fuel properties of pure compounds on chemical structure and is statistically superior to current methods.

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

Physical Insights From the Multidecadal Prediction of North Atlantic Sea Surface Temperature Variability Using Explainable Neural Networks

Abstract North Atlantic sea surface temperatures (NASST), particularly in the subpolar region, are among the most predictable in the world's oceans. However, the relative importance of atmospheric and oceanic controls on their variability at multidecadal timescales remain uncertain. Neural networks (NNs) are trained to examine the relative importance of oceanic and atmospheric predictors in predicting the NASST state in the Community Earth System Model 1 (CESM1). In the presence of external forcings, oceanic predictors outperform atmospheric predictors, persistence, and random chance baselines out to 25‐year leadtimes. Layer‐wise relevance propagation is used to unveil the sources of predictability, and reveal that NNs consistently rely upon the Gulf Stream‐North Atlantic Current region for accurate predictions. Additionally, CESM1‐trained NNs successfully predict the phasing of multidecadal variability in an observational data set, suggesting consistency in physical processes driving NASST variability between CESM1 and observations.

Geology↗
DOE OSTI2025

Convolutional Neural Networks Trained on Internal Variability Predict Forced Response of TOA Radiation by Learning the Pattern Effect

Abstract Predicting forced, long‐term radiative feedbacks from internal climate variability has been a decades‐long quest in climate science. We train a convolutional neural network (CNN) to predict annual‐ and global‐mean top of the atmosphere radiation anomalies from time‐varying maps of near‐surface temperature in climate models. Trained on internal variability alone, the nonlinear CNN can predict radiation under strong climate change, outperforms a regularized linear regression approach, and works within and across different climate models. We show with explainable artificial intelligence methods that the CNN draws predictive skill from physically meaningful regions but at much smaller spatial scales than currently assumed.

Rugenstein, Maria [Colorado State University Fort ↗
DOE OSTI2025

Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling

Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relational structures. While machine learning performance has historically improved with larger models and datasets, GNNs for atomistic materials modeling remain relatively small compared to large language models (LLMs), which leverage billions of parameters and terabyte-scale datasets to achieve remarkable performance in their respective domains. To address this gap, we explore the scaling limits of GNNs for atomistic materials modeling by developing a foundational model with billions of parameters, trained on extensive datasets in terabytescale. Our approach incorporates techniques from LLM libraries to efficiently manage large-scale data and models, enabling both effective training and deployment of these large-scale GNN models. This work addresses three fundamental questions in scaling GNNs: the potential for scaling GNN model architectures, the effect of dataset size on model accuracy, and the applicability of LLM-inspired techniques to GNN architectures. Specifically, the outcomes of this study include (1) insights into the scaling laws for GNNs, highlighting the relationship between model size, dataset volume, and accuracy, (2) a foundational GNN model optimized for atomistic materials modeling, and (3) a GNN codebase enhanced with advanced LLM-based training techniques. Our findings lay the groundwork for large-scale GNNs with billions of parameters and terabyte-scale datasets, establishing a scalable pathway for future advancements in atomistic materials modeling.

Li, Chaojian [ORNL] (ORCID:0000000340309777)↗
NASA NTRS1989

Multi-layer neural networks for robot control

Two neural learning controller designs for manipulators are considered. The first design is based on a neural inverse-dynamics system. The second is the combination of the first one with a neural adaptive state feedback system. Both types of controllers enable the manipulator to perform any given task very well after a period of training and to do other untrained tasks satisfactorily. The second design also enables the manipulator to compensate for unpredictable perturbations.

Pourboghrat, Farzad↗
NASA NTRS1991

Artificial neural networks and approximate reasoning for intelligent control in space

A method is introduced for learning to refine the control rules of approximate reasoning-based controllers. A reinforcement-learning technique is used in conjunction with a multi-layer neural network model of an approximate reasoning-based controller. The model learns by updating its prediction of the physical system's behavior. The model can use the control knowledge of an experienced operator and fine-tune it through the process of learning. Some of the space domains suitable for applications of the model such as rendezvous and docking, camera tracking, and tethered systems control are discussed.

Berenji, Hamid R.↗
NASA NTRS2004

A Tool for Verification and Validation of Neural Network Based Adaptive Controllers for High Assurance Systems

High reliability of mission- and safety-critical software systems has been identified by NASA as a high-priority technology challenge. We present an approach for the performance analysis of a neural network (NN) in an advanced adaptive control system. This problem is important in the context of safety-critical applications that require certification, such as flight software in aircraft. We have developed a tool to measure the performance of the NN during operation by calculating a confidence interval (error bar) around the NN's output. Our tool can be used during pre-deployment verification as well as monitoring the network performance during operation. The tool has been implemented in Simulink and simulation results on a F-15 aircraft are presented.

Gupta, Pramod↗
DOE OSTI2026

Enhanced Ionization Charge Identification in the Short-Baseline Neutrino Program Neutrino Detectors with Deep Neural Networks

We present a deep neural net-based region of interest detection method (DNN ROI) for signal processing in the liquid argon time projection chambers of the Short-Baseline Neutrino (SBN) Program, SBND and ICARUS. DNN ROI addresses limitations of the traditional wire-by-wire thresholding algorithm by leveraging the full two-dimensional detector readout and cross-plane matching information. To account for detector performance variations, we explore training with augmented samples. We find that DNN ROI outperforms the traditional method in both low-level ROI identification performance and high-level reconstruction metrics for high-energy cosmic and accelerator neutrino interaction products, while also being more robust against detector variations, with or without sample augmentation.

Abratenko, P. [Tufts U.]↗
DOE OSTI2021

Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Identification of Galaxy Shreds in Large Photometric Catalogs Using Convolutional Neural Networks

Contamination from galaxy fragments, identified as sources, is a major issue in large photometric galaxy catalogs. In this paper, we prove that this problem can be easily addressed with computer vision techniques. We use image cutouts to train a convolutional neural network (CNN) to identify cataloged sources that are in reality just star-formation regions and/or shreds of larger galaxies. The CNN reaches an accuracy ~98% on our testing data sets. We apply this CNN to galaxy catalogs from three among the largest surveys available today: the Sloan Digital Sky Survey, the DESI Legacy Imaging Surveys, and the Panoramic Survey Telescope and Rapid Response System Survey. We find that, even when strict selection criteria are used, all catalogs still show a ~5% level of contamination from galaxy shreds. Our CNN gives a simple yet effective solution to clean galaxy catalogs from these contaminants.

79 ASTRONOMY AND ASTROPHYSICS↗