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Physically-Informed Artificial Neural Networks for Atomistic Modeling of Materials

A new approach is presented for the development of classical interatomic potentials using physically-informed neural networks (PINN) combined with an analytical bond-order atomic interaction model. Due to the strong physical underpinnings, the PINN potentials demonstrate much better transferability than the existing machine-learning potentials while drastically improving the accuracy in comparison with traditional potentials. PINN potentials can be constructed for both metallic and covalent materials in a unified manner. A number of applications of PINN potentials to large-scale molecular dynamics and Monte Carlo simulations and calculation of thermal and mechanical properties of diverse materials are demonstrated. Some of the specific materials systems include silicon and aluminum, as well as alloys and compounds. Computational aspects of PINN potentials are discussed and future developments in this field are outlined.

J Hickman

AladynPi – Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.

Yamakov, Vesselin I.

Neural networks for aircraft control

Current research in Artificial Neural Networks indicates that networks offer some potential advantages in adaptation and fault tolerance. This research is directed at determining the possible applicability of neural networks to aircraft control. The first application will be to aircraft trim. Neural network node characteristics, network topology and operation, neural network learning and example histories using neighboring optimal control with a neural net are discussed.

Linse, Dennis

Artificial neural network classification using a minimal training set - Comparison to conventional supervised classification

Recent research has shown an artificial neural network (ANN) to be capable of pattern recognition and the classification of image data. This paper examines the potential for the application of neural network computing to satellite image processing. A second objective is to provide a preliminary comparison and ANN classification. An artificial neural network can be trained to do land-cover classification of satellite imagery using selected sites representative of each class in a manner similar to conventional supervised classification. One of the major problems associated with recognition and classifications of pattern from remotely sensed data is the time and cost of developing a set of training sites. This reseach compares the use of an ANN back propagation classification procedure with a conventional supervised maximum likelihood classification procedure using a minimal training set. When using a minimal training set, the neural network is able to provide a land-cover classification superior to the classification derived from the conventional classification procedure. This research is the foundation for developing application parameters for further prototyping of software and hardware implementations for artificial neural networks in satellite image and geographic information processing.

Hepner, George F.

On the Probabilistic Analysis of Neural Networks

Neural networks are powerful tools for automated decision-making,seeing increased application in safety-critical domains, such as autonomous driving. Due to their black-box nature and large scale,reasoning about their behavior is challenging. Statistical analysis is often used to infer probabilistic properties of a network, such as its robustness to noise and inaccurate inputs. While scalable, statistical methods can only provide probabilistic guarantees on the quality of their results and may underestimate the impact of low probability inputs leading to undesired behavior of the network.We investigate here the use of symbolic analysis and constraint solution space quantification to precisely quantify probabilistic properties in neural networks. We demonstrate the potential of the proposed technique in a case study involving the analysis of ACAS-Xu, a collision avoidance system for unmanned aircraft control.

neural nets

The use of artificial neural networks in experimental data acquisition and aerodynamic design

It is proposed that an artificial neural network be used to construct an intelligent data acquisition system. The artificial neural networks (ANN) model has a potential for replacing traditional procedures as well as for use in computational fluid dynamics validation. Potential advantages of the ANN model are listed. As a proof of concept, the author modeled a NACA 0012 airfoil at specific conditions, using the neural network simulator NETS, developed by James Baffes of the NASA Johnson Space Center. The neural network predictions were compared to the actual data. It is concluded that artificial neural networks can provide an elegant and valuable class of mathematical tools for data analysis.

Meade, Andrew J., Jr.

Single- and Multiple-Objective Optimization with Differential Evolution and Neural Networks

Genetic and evolutionary algorithms have been applied to solve numerous problems in engineering design where they have been used primarily as optimization procedures. These methods have an advantage over conventional gradient-based search procedures became they are capable of finding global optima of multi-modal functions and searching design spaces with disjoint feasible regions. They are also robust in the presence of noisy data. Another desirable feature of these methods is that they can efficiently use distributed and parallel computing resources since multiple function evaluations (flow simulations in aerodynamics design) can be performed simultaneously and independently on ultiple processors. For these reasons genetic and evolutionary algorithms are being used more frequently in design optimization. Examples include airfoil and wing design and compressor and turbine airfoil design. They are also finding increasing use in multiple-objective and multidisciplinary optimization. This lecture will focus on an evolutionary method that is a relatively new member to the general class of evolutionary methods called differential evolution (DE). This method is easy to use and program and it requires relatively few user-specified constants. These constants are easily determined for a wide class of problems. Fine-tuning the constants will off course yield the solution to the optimization problem at hand more rapidly. DE can be efficiently implemented on parallel computers and can be used for continuous, discrete and mixed discrete/continuous optimization problems. It does not require the objective function to be continuous and is noise tolerant. DE and applications to single and multiple-objective optimization will be included in the presentation and lecture notes. A method for aerodynamic design optimization that is based on neural networks will also be included as a part of this lecture. The method offers advantages over traditional optimization methods. It is more flexible than other methods in dealing with design in the context of both steady and unsteady flows, partial and complete data sets, combined experimental and numerical data, inclusion of various constraints and rules of thumb, and other issues that characterize the aerodynamic design process. Neural networks provide a natural framework within which a succession of numerical solutions of increasing fidelity, incorporating more realistic flow physics, can be represented and utilized for optimization. Neural networks also offer an excellent framework for multiple-objective and multi-disciplinary design optimization. Simulation tools from various disciplines can be integrated within this framework and rapid trade-off studies involving one or many disciplines can be performed. The prospect of combining neural network based optimization methods and evolutionary algorithms to obtain a hybrid method with the best properties of both methods will be included in this presentation. Achieving solution diversity and accurate convergence to the exact Pareto front in multiple objective optimization usually requires a significant computational effort with evolutionary algorithms. In this lecture we will also explore the possibility of using neural networks to obtain estimates of the Pareto optimal front using non-dominated solutions generated by DE as training data. Neural network estimators have the potential advantage of reducing the number of function evaluations required to obtain solution accuracy and diversity, thus reducing cost to design.

Rai, Man Mohan

Neural network tracking and extension of positive tracking periods

Feature detectors have been considered for the role of supplying additional information to a neural network tracker. The feature detector focuses on areas of the image with significant information. Basically, if a picture says a thousand words, the feature detectors are looking for the key phrases (keypoints). These keypoints are rotationally invariant and may be matched across frames. Application of these advanced feature detectors to the neural network tracking system at JPL has promising potential. As part of an ongoing program, an advanced feature detector was tested for augmentation of a neural network based tracker. The advance feature detector extended tracking periods in test sequences including aircraft tracking, rover tracking, and simulated Martian landing. Future directions of research are also discussed.

feature extraction

Neural network classification of clinical neurophysiological data for acute care monitoring

The purpose of neurophysiological monitoring of the 'acute care' patient is to allow the accurate recognition of changing or deteriorating neurological function as close to the moment of occurrence as possible, thus permitting immediate intervention. Results confirm that: (1) neural networks are able to accurately identify electroencephalogram (EEG) patterns and evoked potential (EP) wave components, and measuring EP waveform latencies and amplitudes; (2) neural networks are able to accurately detect EP and EEG recordings that have been contaminated by noise; (3) the best performance was obtained consistently with the back propagation network for EP and the HONN for EEG's; (4) neural network performed consistently better than other methods evaluated; and (5) neural network EEG and EP analyses are readily performed on multichannel data.

Sgro, Joseph

Modeling of UH-60A Hub Accelerations with Neural Networks

Neural network relationships between the full-scale, flight test hub accelerations and the corresponding three N/rev pilot floor vibration components (vertical, lateral, and longitudinal) are studied. The present quantitative effort on the UH-60A Black Hawk hub accelerations considers the lateral and longitudinal vibrations. An earlier study had considered the vertical vibration. The NASA/Army UH-60A Airloads Program flight test database is used. A physics based "maneuver-effect-factor (MEF)", derived using the roll-angle and the pitch-rate, is used. Fundamentally, the lateral vibration data show high vibration levels (up to 0.3 g's) at low airspeeds (for example, during landing flares) and at high airspeeds (for example, during turns). The results show that the advance ratio and the gross weight together can predict the vertical and the longitudinal vibration. However, the advance ratio and the gross weight together cannot predict the lateral vibration. The hub accelerations and the advance ratio can be used to satisfactorily predict the vertical, lateral, and longitudinal vibration. The present study shows that neural network based representations of all three UH-60A pilot floor vibration components (vertical, lateral, and longitudinal) can be obtained using the hub accelerations along with the gross weight and the advance ratio. The hub accelerations are clearly a factor in determining the pilot vibration. The present conclusions potentially allow for the identification of neural network relationships between the experimental hub accelerations obtained from wind tunnel testing and the experimental pilot vibration data obtained from flight testing. A successful establishment of the above neural network based link between the wind tunnel hub accelerations and the flight test vibration data can increase the value of wind tunnel testing.

UH-60A AIRCRAFT

Soft computing in design and manufacturing of advanced materials

The potential of fuzzy sets and neural networks, often referred to as soft computing, for aiding in all aspects of manufacturing of advanced materials like ceramics is addressed. In design and manufacturing of advanced materials, it is desirable to find which of the many processing variables contribute most to the desired properties of the material. There is also interest in real time quality control of parameters that govern material properties during processing stages. The concepts of fuzzy sets and neural networks are briefly introduced and it is shown how they can be used in the design and manufacturing processes. These two computational methods are alternatives to other methods such as the Taguchi method. The two methods are demonstrated by using data collected at NASA Lewis Research Center. Future research directions are also discussed.

Cios, Krzysztof J.

Toward The Development of Hailstorm Climatologies Derived From Reanalyses and Infared/Passive Microwave Satellite Imagers

Geostationary satellite imagers, such as those of the Geostationary Operational Environmental Satellite (GOES) and Meteosat series, provide both historical and near-real-time observations of cloud top patterns that are commonly associated with severe convection. Environmental conditions favorable for severe weather are thought to be represented well by reanalyses. Predicting exactly where convection and costly storm hazards like hail will occur using models or satellite imagery alone, however, is extremely challenging. The multivariate combination of satellite-observed cloud patterns with reanalysis environmental parameters, linked to United States Next Generation Weather Radar- (NEXRAD-) estimated Maximum Expected Size of Hail (MESH) using a deep neural network (DNN), enables estimation of potentially severe hail likelihood for any observed storm cell. These estimates are specifically designed to make hail likelihood distinctions based on satellite-indicated points of deep convection within environments favorable for storm development. We seek an approach that can be used to estimate climatological hailstorm frequency and risk throughout the historical satellite data record. This presentation demonstrates that statistical distributions of convective parameters from satellite and reanalysis show separation between non-severe/severe hailstorm classes for predictors including overshooting cloud top temperature and area characteristics, convective available potential energy, vertical wind shear, 500 hPa temperature, mid-level lapse rate, precipitable water, and convective inhibition. These complex, multivariate predictor relationships are exploited within a DNN to produce a hail likelihood metric with a critical success index of 0.504 and Heidke skill score of 0.403, which is exceptional among recent analogous hail studies. Furthermore, applications of the DNN to select case studies demonstrate good qualitative agreement between hail likelihood and MESH. These hail classifications are aggregated across an 11-year GOES-12/13 image database to derive a hail frequency and severity climatology, which denotes the Central Plains, the Midwest, and northwestern Mexico as being the most hail-prone regions within the domain studied. Opportunities for training and applying DNN-based hailstorm predictions to recently developed GOES-8/10/12/13/16 and Meteosat Second Generation convective storm detection and characterization climatologies over South America and South Africa, respectively, will also be presented.

Kristopher Bedka

Statistical Classification of Biosignature Information using Multiple Instrument Observations

The accurate identification of biosignatures (indications of life) from data taken from remote or in situ planetary exploration is one of the most important challenges in astrobiology, the interdisciplinary field examining habitability and the potential for extraterrestrial life. This study employs machine learning algorithms to optimize the identification of biosignatures, with an emphasis on those which are agnostic to a specific biochemical basis. We exploit the wealth of terrestrial data available from biogenic and abiogenic systems to enhance efficient feature prioritization. Our dataset, pulled from public databases and laboratory recorded measurements, includes elemental abundance, isotopic fractionation, and VNIR/Raman spectra The data curation process included standardization for detection limits and ranges. Subsequent feature extraction yielded detailed inputs for machine learning, including combinations of elemental content, isotopic ratios, and parameters of spectral peaks and troughs. Feature significance was evaluated across diverse machine learning methodologies, such as k-nearest neighbors, logistic regression, Random Forest, support vector machines, and Gaussian Naïve Bayes, along with a combined voting classifier. We utilized Receiver Operating Characteristic Area Under the Curve (ROC AUC) across 2,000 50% test-train splits as a robust metric of model performance. Results revealed a promising ROC AUC of 0.853 for the combined voting classifier. Removing elemental abundance data notably reduced model accuracy (13% decrease in AUC), highlighting its critical role in biosignature detection. Several other individual data features exhibited significance within their respective data types, offering additional granularity. This research fortifies the relevance of machine learning to astrobiology, potentially enhancing life detection missions by allowing algorithmic prioritization of high-interest samples for further investigation. Future work will refine data standardization, expand the dataset to include more terrestrial systems, and incorporate convolutional neural networks for spectral feature extraction. The potential for public data sharing is also under exploration, reinforcing our commitment to collective scientific advancement.

Statistical

Neuro-classification of multi-type Landsat Thematic Mapper data

Neural networks have been successful in image classification and have shown potential for classifying remotely sensed data. This paper presents classifications of multitype Landsat Thematic Mapper (TM) data using neural networks. The Landsat TM Image for March 23, 1987 with accompanying ground observation data for a study area In Miami County, Indiana, U.S.A. was utilized to assess recognition of crop residues. Principal components and spectral ratio transformations were performed on the TM data. In addition, a layer of the geographic information system (GIS) for the study site was incorporated to generate GIS-enhanced TM data. This paper discusses (1) the performance of neuro-classification on each type of data, (2) how neural networks recognized each type of data as a new image and (3) comparisons of the results for each type of data obtained using neural networks, maximum likelihood, and minimum distance classifiers.

Zhuang, Xin

Satellite communications for the next generation telecommunication services and networks

Satellite communications can play an important role in provisioning the next-generation telecommunication services and networks, provided the protocols specifying these services and networks are satellite-compatible and the satellite subnetworks, consisting of earth stations interconnected by the processor and the switch on board the satellite, interwork effectively with the terrestrial networks. The specific parameters and procedures of frame relay and broadband integrated services digital network (B-ISDN) protocols which are impacted by a satellite delay. Congestion and resource management functions for frame relay and B-ISDN are discussed in detail, describing the division of these functions between earth stations and on board the satellite. Specific onboard and ground functions are identified as potential candidates for their implementation via neural network technology.

Chitre, D. M.

Multi-Objective Reinforcement Learning-Based Deep Neural Networks for Cognitive Space Communications

Future communication subsystems of space exploration missions can potentially benefit from software-defined radios (SDRs) controlled by machine learning algorithms. In this paper, we propose a novel hybrid radio resource allocation management control algorithm that integrates multi-objective reinforcement learning and deep artificial neural networks. The objective is to efficiently manage communications system resources by monitoring performance functions with common dependent variables that result in conflicting goals. The uncertainty in the performance of thousands of different possible combinations of radio parameters makes the trade-off between exploration and exploitation in reinforcement learning (RL) much more challenging for future critical space-based missions. Thus, the system should spend as little time as possible on exploring actions, and whenever it explores an action, it should perform at acceptable levels most of the time. The proposed approach enables on-line learning by interactions with the environment and restricts poor resource allocation performance through virtual environment exploration. Improvements in the multiobjective performance can be achieved via transmitter parameter adaptation on a packet-basis, with poorly predicted performance promptly resulting in rejected decisions. Simulations presented in this work considered the DVB-S2 standard adaptive transmitter parameters and additional ones expected to be present in future adaptive radio systems. Performance results are provided by analysis of the proposed hybrid algorithm when operating across a satellite communication channel from Earth to GEO orbit during clear sky conditions. The proposed approach constitutes part of the core cognitive engine proof-of-concept to be delivered to the NASA Glenn Research Center SCaN Testbed located onboard the International Space Station.

space archtiecture

Multi-Objective Reinforcement Learning-based Deep Neural Networks for Cognitive Space Communications

Future communication subsystems of space exploration missions can potentially benefit from software-defined radios (SDRs) controlled by machine learning algorithms. In this paper, we propose a novel hybrid radio resource allocation management control algorithm that integrates multi-objective reinforcement learning and deep artificial neural networks. The objective is to efficiently manage communications system resources by monitoring performance functions with common dependent variables that result in conflicting goals. The uncertainty in the performance of thousands of different possible combinations of radio parameters makes the trade-off between exploration and exploitation in reinforcement learning (RL) much more challenging for future critical space-based missions. Thus, the system should spend as little time as possible on exploring actions, and whenever it explores an action, it should perform at acceptable levels most of the time. The proposed approach enables on-line learning by interactions with the environment and restricts poor resource allocation performance through virtual environment exploration. Improvements in the multiobjective performance can be achieved via transmitter parameter adaptation on a packet-basis, with poorly predicted performance promptly resulting in rejected decisions. Simulations presented in this work considered the DVB-S2 standard adaptive transmitter parameters and additional ones expected to be present in future adaptive radio systems. Performance results are provided by analysis of the proposed hybrid algorithm when operating across a satellite communication channel from Earth to GEO orbit during clear sky conditions. The proposed approach constitutes part of the core cognitive engine proof-of-concept to be delivered to the NASA Glenn Research Center SCaN Testbed located onboard the International Space Station.

space archtiecture

Neural Network Based Optimal Control: Resilience to Missed Thrust Events for Long Duration Transfers

A growing number of spacecraft are continuing to adopt new and more efficient forms of in-space propulsion. One shared characteristic of these high-efficiency propulsion techniques is their limited thrust capabilities. This requires them to thrust continuously for long periods of time, making the spacecraft susceptible to potential missed thrust events. This work demonstrates how neural networks can autonomously correct for missed thrust events during a low-thrust long-duration transfer trajectory. The research applies and tests the developed method to au- tonomously correct a Mars return trajectory. Additionally, methods for improving the response of neural networks to missed thrust events are presented and further investigated.

Laipert, Frank E.