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Results for “Neural Network Potentials”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Neural Network Target Identification System for False Alarm Reduction

A multi-stage automated target recognition (ATR) system has been designed to perform computer vision tasks with adequate proficiency in mimicking human vision. The system is able to detect, identify, and track targets of interest. Potential regions of interest (ROIs) are first identified by the detection stage using an Optimum Trade-off Maximum Average Correlation Height (OT-MACH) filter combined with a wavelet transform. False positives are then eliminated by the verification stage using feature extraction methods in conjunction with neural networks. Feature extraction transforms the ROIs using filtering and binning algorithms to create feature vectors. A feed forward back propagation neural network (NN) is then trained to classify each feature vector and remove false positives. This paper discusses the test of the system performance and parameter optimizations process which adapts the system to various targets and datasets. The test results show that the system was successful in substantially reducing the false positive rate when tested on a sonar image dataset.

ATR↗
NASA NTRS2022

Deriving Severe Hail Likelihood from Satellite Observations and Model Reanalysis Parameters using a Deep Neural Network

Geostationary satellite imagers, such as those of the Geostationary Operational Environmental Satellite (GOES) series, have been observing severe convection at 15–60-minute intervals for over 40 years. When properly assessed, such a data record can be valuable in efforts of estimating severe storm risk throughout the diurnal cycle based on automated detection of patterns consistently found atop severe storms. Furthermore, environmental conditions favorable for severe weather are well-known and are thought to be represented well by modern reanalysis products. Promoting resilience against such hazards on local and global scales is a chief goal the NASA Disasters program, which seeks to encourage use of satellite observations to mitigate risk. For instance, hail is the costliest severe weather hazard across the globe in terms of insured loss, but reporting inconsistencies for hail events globally make it difficult to develop models that can quantify the risk. Satellite observation and model reanalysis taken together have the potential to, with reasonable skill and specificity, characterize environmental conditions that are favorable for hazardous weather, and thereby enable creation of hazard climatologie. Such climatologies are particularly useful over regions without extensive radar networks or storm reporting. By mapping the multivariate combination of observed cloud features and reanalysis environmental parameters/indices to United States Next Generation Weather Radar (NEXRAD) radar-estimated Maximum Expected Size of Hail (MESH) by way of a deep neural network (DNN), estimates of likelihood for potentially severe hail can be produced. Such estimates are of greater complexity and efficiency than could be performed with previous multivariate or logistic regression analyses for observed points within convective systems. Statistical distributions of convective parameters from satellite and reanalysis are shown to highlight non-severe/severe class separation for well-known hailstorm predictors, e.g., overshooting cloud top characteristics, deep-layer wind shear, mid-level stability, helicity, and convective inhibition. These complex, multivariate predictor relationships are exploited within a DNN, which can efficiently produce a quantitative hail risk metric with better than 70% detection rate and under 30% false alarms. These hail classifications can then be aggregated across the satellite record to yield a hazard climatology for hail frequency and severity – knowledge of which is of particular interest to those who manage risk (e.g., insurers) and are seeking opportunities to identify hail-prone regions, particularly in developing nations. This NASA study uses satellite observations and model parameters in a DNN to perform climatological hailstorm analysis in support of catastrophe model development, with the hope of promoting risk resilience particularly in regions without adequate weather radar coverage.

Passive Remote Sensing↗
DOE OSTI2025

SympGNNs: Symplectic Graph Neural Networks for identifying high-dimensional Hamiltonian systems and node classification

Existing neural network models to learn Hamiltonian systems, such as SympNets, although accurate in low-dimensions, struggle to learn the correct dynamics for high-dimensional many-body systems. Herein, we introduce Symplectic Graph Neural Networks (SympGNNs) that can effectively handle system identification in high-dimensional Hamiltonian systems, as well as node classification. SympGNNs combine symplectic maps with permutation equivariance, a property of graph neural networks. Specifically, we propose two variants of SympGNNs: (i) G-SympGNN and (ii) LA-SympGNN, arising from different parameterizations of the kinetic and potential energy. We demonstrate the capabilities of SympGNN on two physical examples: a 40-particle coupled Harmonic oscillator, and a 2000-particle molecular dynamics simulation in a two-dimensional Lennard-Jones potential. Furthermore, we demonstrate the performance of SympGNN in the node classification task, achieving accuracy comparable to the state-of-the-art. Finally, we also empirically show that SympGNN can overcome the oversmoothing and heterophily problems, two key challenges in the field of graph neural networks.

Deep learning↗
DOE OSTI2025

Atomic-scale 3D structural dynamics and functional degradation of Pt alloy nanocatalysts during the oxygen reduction reaction

Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying, doping, and shape control to optimize the three key governing factors for ORR: geometry, local chemistry, and strain of their surface and subsurface. However, systematic optimization remains incomplete, as it requires an atomic-scale understanding of these factors and their dynamics over potential cycling, as well as their relationship to ORR activity. Here, we implement neural network-assisted atomic electron tomography to measure the 3D atomic structural dynamics and their effects on the functional degradation of PtNi alloy catalysts. Our results reveal that PtNi catalysts undergo shape changes, surface alloying, and strain relaxation during cycling, which can be effectively mitigated by Ga doping. By combining geometry, local chemistry, and strain analysis, we calculated the changes in ORR activity over thousands of cycles and observed that Ga doping leads to higher initial activity and greater stability. These findings offer a pathway to understanding 3D atomic structural dynamics and their relation to ORR activity during cycling, paving the way for the systematic design of durable, high-efficiency nanocatalysts.

Jeong, Chaehwa↗
DOE OSTI2024

When in-memory computing meets spiking neural networks—A perspective on device-circuit-system-and-algorithm co-design

This review explores the intersection of bio-plausible artificial intelligence in the form of spiking neural networks (SNNs) with the analog in-memory computing (IMC) domain, highlighting their collective potential for low-power edge computing environments. Through detailed investigation at the device, circuit, and system levels, we highlight the pivotal synergies between SNNs and IMC architectures. Additionally, we emphasize the critical need for comprehensive system-level analyses, considering the inter-dependencies among algorithms, devices, circuit, and system parameters, crucial for optimal performance. An in-depth analysis leads to the identification of key system-level bottlenecks arising from device limitations, which can be addressed using SNN-specific algorithm–hardware co-design techniques. This review underscores the imperative for holistic device to system design-space co-exploration, highlighting the critical aspects of hardware and algorithm research endeavors for low-power neuromorphic solutions.

Physics↗
DOE OSTI2025

Multi-fidelity learning for interatomic potentials: low-level forces and high-level energies are all you need

The promise of machine learning interatomic potentials (MLIPs) has led to an abundance of public quantum mechanical (QM) training datasets. The quality of an MLIP is directly limited by the accuracy of the energies and atomic forces in the training dataset. Unfortunately, most of these datasets are computed with relatively low-accuracy QM methods, e.g. density functional theory with a moderate basis set. Due to the increased computational cost of more accurate QM methods, e.g. coupled-cluster theory with a complete basis set (CBS) extrapolation, most high-accuracy datasets are much smaller and often do not contain atomic forces. The lack of high-accuracy atomic forces is quite troubling, as training with force data greatly improves the stability and quality of the MLIP compared to training to energy alone. Because most datasets are computed with a unique level of theory, traditional single-fidelity (SF) learning is not capable of leveraging the vast amounts of published QM data. In this study, we apply multi-fidelity learning (MFL) to train an MLIP to multiple QM datasets of different levels of accuracy, i.e. levels of fidelity. Specifically, we perform three test cases to demonstrate that MFL with both low-level forces and high-level energies yields an extremely accurate MLIP—far more accurate than a SF MLIP trained solely to high-level energies and almost as accurate as a SF MLIP trained directly to high-level energies and forces. Therefore, MFL greatly alleviates the need for generating large and expensive datasets containing high-accuracy atomic forces and allows for more effective training to existing high-accuracy energy-only datasets. Indeed, low-accuracy atomic forces and high-accuracy energies are all that are needed to achieve a high-accuracy MLIP with MFL.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advancing Cyber-Attack Detection in Power Systems: A Comparative Study of Machine Learning and Graph Neural Network Approaches

This paper explores the detection and localization of cyber-attacks on power systems, focusing on comparing conventional machine learning (ML) and deep learning methods, and graph neural network (GNN)-based techniques. We assess the detection accuracy of these approaches and their potential to pinpoint the locations of specific buses under attack. Given the demonstrated success of GNNs in other time series anomaly detection applications, we aim to evaluate their performance within the context of power systems cyber-attack. Utilizing the IEEE 68-bus system, we simulated four types of attacks to test the selected approaches. Our results indicate that GNN-based methods outperform conventional machine learning and deep learning models in detection. Additionally, GNNs show promise in accurately localizing attacks for simple scenarios, although they still face challenges in more complex cases.

artificial intelligence↗
DOE OSTI2026

Boron Coordination in Multicomponent Glasses: Analytical Models and Machine Learning With Uncertainty

Borosilicate glasses are extensively used in a variety of applications from kitchenware to nuclear waste immobilization due to the strong network formed by the Si-O-B bond that makes it resistant to chemical corrosion and gives it a low thermal expansion. Boron, however, exists in both trigonal BO3 and tetrahedral BO4 bonds in glass systems, which impacts the chemical durability and thermal resistance of the glass, amongst other properties. Boron coordination (N4), or the ratio of the amount of BO4 to BO3 within a glass, may aid in predicting these properties but is difficult to derive without experimental data due to the complexity of impacts from varied glass compositions and processing factors. For this reason, compositional models have been developed to predict boron coordination, but the models typically include a limited number of glass components. To help fill this gap in the models, in this work, a diverse multicomponent glass dataset of 809 glasses is compiled from a literature search, and then a number of analytical and machine learning (ML) models are trained on the dataset. Previously developed modified Bernstein and modified Du Stebbins analytical models were fitted to update parameters with the new dataset. Then, partially Bayesian neural networks, Gaussian process regressor, and heteroskedastic deterministic neural networks were evaluated. The ML models examined all have different strategies to overcome the potential for overfitting as a result of a limited training dataset, and return results that account for model uncertainty, which can be valuable for understanding model reliability. For the first time, cooling rate is introduced as an input parameter for ML models, showing consistent improvements in performance and solidifying the importance of including parameters outside of composition alone for N4 prediction. The machine learning models examined here show promise in accurate predictions of boron coordination in borosilicate glasses, all achieving R2 values of 0.91.

boron coordination↗
NASA NTRS2001

A model of cerebellar computations for dynamical state estimation

The cerebellum is a neural structure that is essential for agility in vertebrate movements. Its contribution to motor control appears to be due to a fundamental role in dynamical state estimation, which also underlies its role in various non-motor tasks. Single spikes in vestibular sensory neurons carry information about head state. We show how computations for optimal dynamical state estimation may be accomplished when signals are encoded in spikes. This provides a novel way to design dynamical state estimators, and a novel way to interpret the structure and function of the cerebellum.

NASA Discipline Neuroscience↗
NASA NTRS2012

Sampling Technique for Robust Odorant Detection Based on MIT RealNose Data

This technique enhances the detection capability of the autonomous Real-Nose system from MIT to detect odorants and their concentrations in noisy and transient environments. The lowcost, portable system with low power consumption will operate at high speed and is suited for unmanned and remotely operated long-life applications. A deterministic mathematical model was developed to detect odorants and calculate their concentration in noisy environments. Real data from MIT's NanoNose was examined, from which a signal conditioning technique was proposed to enable robust odorant detection for the RealNose system. Its sensitivity can reach to sub-part-per-billion (sub-ppb). A Space Invariant Independent Component Analysis (SPICA) algorithm was developed to deal with non-linear mixing that is an over-complete case, and it is used as a preprocessing step to recover the original odorant sources for detection. This approach, combined with the Cascade Error Projection (CEP) Neural Network algorithm, was used to perform odorant identification. Signal conditioning is used to identify potential processing windows to enable robust detection for autonomous systems. So far, the software has been developed and evaluated with current data sets provided by the MIT team. However, continuous data streams are made available where even the occurrence of a new odorant is unannounced and needs to be noticed by the system autonomously before its unambiguous detection. The challenge for the software is to be able to separate the potential valid signal from the odorant and from the noisy transition region when the odorant is just introduced.

Duong, Tuan A.↗
DOE OSTI2025

Machine learning approach to trapped many-fermion systems

For this work, we apply a variational ansatz based on neural networks to the problem of spin-$^1_2$ fermions in a harmonic trap interacting through a short distance potential. We showed that standard machine learning techniques lead to a quick convergence to the ground state, especially in weakly coupled cases. Higher couplings can be handled efficiently by increasing the strength of interactions during “training”.

1-dimensional systems↗
NASA NTRS2003

Precision of a radial basis function neural network tracking method

The precision of a radial basis function (RBF) neural network based tracking method has been assessed against real targets. Precision was assessed against traditionally measured frame-by-frame measurements from the recorded data set. The results show the potential limit for the technique and reveal intricacies associated with empirical data not necessarily observed in simulations.

autonomous tracking neural network target recognit↗
NASA NTRS1990

Initial results on fault diagnosis of DSN antenna control assemblies using pattern recognition techniques

Initial results obtained from an investigation using pattern recognition techniques for identifying fault modes in the Deep Space Network (DSN) 70 m antenna control loops are described. The overall background to the problem is described, the motivation and potential benefits of this approach are outlined. In particular, an experiment is described in which fault modes were introduced into a state-space simulation of the antenna control loops. By training a multilayer feed-forward neural network on the simulated sensor output, classification rates of over 95 percent were achieved with a false alarm rate of zero on unseen tests data. It concludes that although the neural classifier has certain practical limitations at present, it also has considerable potential for problems of this nature.

Smyth, P.↗
DOE OSTI2024

Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses

Graph Convolutional Neural Networks (GCNNs) have emerged as powerful tools for analyzing materials. In this study, we employ GCNNs to examine structural characteristics of CuZr metallic glasses (MGs) and identify their states. We use molecular dynamics to simulate the quenching process of CuZr, using cooling rates ranging from 10 9 to 10 15 K/s, to produce six unique glassy states. For each state, we create a dataset comprising 1,800 distinct samples. We evaluate the effectiveness of various GCNNs, including Graph Attention Neural Network (GANN), Graph Sample and AggreGatE (GraphSAGE), Graph Isomorphism Network (GIN), and Relational Graph Convolutional Neural Network (RGCN). GANN and GraphSAGE demonstrate comparable performance, achieving an overall accuracy of 81% in classifying the MG states. Furthermore, these results underscore the potential of GCNNs to detect subtle structural variances in disordered materials and point to broader application of deep learning in the analysis of MGs and other amorphous substances.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Construction of generalized quasilinear diffusion coefficient using neural networks with physical restrictions

The quasilinear diffusion coefficient (D QL ) derived from our machine learning framework shows comparable trends with the ground truth D QL obtained from GENRAY-CQL3D simulations. Additionally, for the strong absorption cases, the radial current drive profiles generated using the D QL from our model exhibit consistent behavior with those obtained from the original simulation. These findings indicate the potential of our surrogate modeling approach with physical restrictions to replicate key wave–plasma interaction characteristics while reducing computational costs. Traditionally, calculating D QL for wave–particle interactions relies on computationally intensive wave simulations coupled with Fokker–Planck solvers. To address this challenge, we developed a machine learning-based surrogate model with physical restrictions derived from cold plasma theory and bounce-averaged damping effects. First, we establish the propagation domain of Lower Hybrid Waves in the (N∥, ρ) space by identifying the accessibility limit and determining the upper and lower bounds of N∥ using the Potential Power Deposition (PPD) method. Subsequently, leveraging a database constructed using Latin hypercube sampling alongside the underlying physical restrictions (e.g. PPD), machine learning methods including U-Net and Recurrent Neural Networks are employed to design a physics-restricted machine learning framework capable of reconstructing D QL .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

On-Detector Machine Learning for Beam-Induced Background Rejection at a 10 TeV Muon Collider

A 10 TeV Muon Collider is a compelling candidate for a future energy-frontier facility, offering unprecedented opportunities to explore the fundamental laws of particle physics. Muon decays in the collider ring produce intense beam-induced background (BIB) that can overwhelm detector occupancy and exceed readout bandwidth constraints. We investigate the potential of on-detector Machine Learning for BIB rejection in the vertex detector, exploiting pixel cluster shapes to distinguish background from collision products. We study three classes of lightweight neural-network architectures, and evaluate their implementation feasibility using high-level synthesis. Selected architectures achieve 88 to 90% data reduction at 99% signal efficiency, while requiring hardware resources compatible with potential ASIC implementation. These results demonstrate the potential of performing substantial BIB rejection directly in the pixel readout, providing a strategy for meeting the tracker readout requirements at a future Muon Collider.

Abadjiev, Daniel [Chicago U.]↗
DOE OSTI2025

Data Quality Monitoring for the Hadron Calorimeters Using Transfer Learning for Anomaly Detection

The proliferation of sensors brings an immense volume of spatio-temporal (ST) data in many domains, including monitoring, diagnostics, and prognostics applications. Data curation is a time-consuming process for a large volume of data, making it challenging and expensive to deploy data analytics platforms in new environments. Transfer learning (TL) mechanisms promise to mitigate data sparsity and model complexity by utilizing pre-trained models for a new task. Despite the triumph of TL in fields like computer vision and natural language processing, efforts on complex ST models for anomaly detection (AD) applications are limited. In this study, we present the potential of TL within the context of high-dimensional ST AD with a hybrid autoencoder architecture, incorporating convolutional, graph, and recurrent neural networks. Motivated by the need for improved model accuracy and robustness, particularly in scenarios with limited training data on systems with thousands of sensors, this research investigates the transferability of models trained on different sections of the Hadron Calorimeter of the Compact Muon Solenoid experiment at CERN. The key contributions of the study include exploring TL’s potential and limitations within the context of encoder and decoder networks, revealing insights into model initialization and training configurations that enhance performance while substantially reducing trainable parameters and mitigating data contamination effects.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Integrated photonic encoder for low power and high-speed image processing

Abstract Modern lens designs are capable of resolving greater than 10 gigapixels, while advances in camera frame-rate and hyperspectral imaging have made data acquisition rates of Terapixel/second a real possibility. The main bottlenecks preventing such high data-rate systems are power consumption and data storage. In this work, we show that analog photonic encoders could address this challenge, enabling high-speed image compression using orders-of-magnitude lower power than digital electronics. Our approach relies on a silicon-photonics front-end to compress raw image data, foregoing energy-intensive image conditioning and reducing data storage requirements. The compression scheme uses a passive disordered photonic structure to perform kernel-type random projections of the raw image data with minimal power consumption and low latency. A back-end neural network can then reconstruct the original images with structural similarity exceeding 90%. This scheme has the potential to process data streams exceeding Terapixel/second using less than 100 fJ/pixel, providing a path to ultra-high-resolution data and image acquisition systems.

47 OTHER INSTRUMENTATION↗