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From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.
SF-22-121 Graph convolutional neural networks (GCNN) are powerful machine learning models that apply a message-passing algorithm on adjacent nodes in a graph. Due to the natural representation of molecules via discrete graphs (where nodes encode atoms and edges encode bonds), GCNNs are an intuitive machine learning model chemical space informatics, including the prediction of polymer properties. Here, molecules are represented in feature and adjacency matrices where they are directly used as inputs to a GCNN.
A large body of work has demonstrated that parameterized artificial neural networks (ANNs) can efficiently describe ground states of numerous interesting quantum many-body Hamiltonians. However, the standard variational algorithms used to update or train the ANN parameters can get trapped in local minima, especially for frustrated systems and even if the representation is sufficiently expressive. We propose a parallel tempering method that facilitates escape from such local minima. This methods involves training multiple ANNs independently, with each simulation governed by a Hamiltonian with a different "driver" strength, in analogy to quantum parallel tempering, and it incorporates an update step into the training that allows for the exchange of neighboring ANN configurations. We study instances from two classes of Hamiltonians to demonstrate the utility of our approach using Restricted Boltzmann Machines as our parameterized ANN. The first instance is based on a permutation-invariant Hamiltonian whose landscape stymies the standard training algorithm by drawing it increasingly to a false local minimum. The second instance is four hydrogen atoms arranged in a rectangle, which is an instance of the second quantized electronic structure Hamiltonian discretized using Gaussian basis functions. We study this problem in a minimal basis set, which exhibits false minima that can trap the standard variational algorithm despite the problem’s small size. We show that augmenting the training with quantum parallel tempering becomes useful to finding good approximations to the ground states of these problem instances.
Currently there is great interest in the utility of deep neural networks (DNNs) for the physical layer of radio frequency (RF) communications. In this manuscript we describe a custom DNN specially designed to solve problems in the RF domain. Our model leverages the mechanisms of feature extraction and attention through the combination of an autoencoder convolutional network with a transformer network, to accomplish several important communications network and digital signals processing (DSP) tasks. We also present a new open dataset and physical data augmentation model that enables training of DNNs that can perform automatic modulation classification, infer, and correct transmission channel effects, and directly demodulate baseband RF signals.
A binary synaptic matrix chip has been developed for electronic neural networks. The matrix chip contains a programmable 32X32 array of 'long channel' NMOSFET binary connection elements implemented in a 3-micron bulk CMOS process. Since the neurons are kept off-chip, the synaptic chip serves as a 'cascadable' building block for a multi-chip synaptic network as large as 512X512 in size. As an alternative to the programmable NMOSFET (long channel) connection elements, tailored thin film resistors are deposited, in series with FET switches, on some CMOS test chips, to obtain the weak synaptic connections. Although deposition and patterning of the resistors require additional processing steps, they promise substantial savings in silicon area. The performance of synaptic chip in a 32-neuron breadboard system in an associative memory test application is discussed.
Global optimization problems solved quickly. Neural-network processor optimizes allocation of M resources among N expenditures according to cost of pairing each resource with each expenditure and subject to limit on number of resources feeding into each expenditure and/or limit on number of expenditures to which each resource allocated. One cell performs several analog and digital functions. Potential applications include assignment of jobs, scheduling, dispatching, and planning of military maneuvers.
A robotic benchmark problem useful for evaluating alternative neural network controllers is presented. Specifically, it derives two camera models and the kinematic equations of a multiple degree of freedom manipulator whose end effector is under observation. The mapping developed include forward and inverse translations from binocular images to 3-D target position and the inverse kinematics of mapping point positions into manipulator commands in joint space. Implementation is detailed for a three degree of freedom manipulator with one revolute joint at the base and two prismatic joints on the arms. The example is restricted to operate within a unit cube with arm links of 0.6 and 0.4 units respectively. The development is presented in the context of more complex simulations and a logical path for extension of the benchmark to higher degree of freedom manipulators is presented.
This paper proposes a mean field neural network for the two-dimensional module placement problem. An efficient coding scheme with only O(N log N) neurons is employed where N is the number of modules. The neurons are evolved in groups of N in log N iteration steps such that the circuit is recursively partitioned in alternating vertical and horizontal directions. In our simulations, the network was able to find optimal solutions to all test problems with up to 128 modules.
This paper investigates the application of Physics-Informed Neural Networks (PINNs) for the analysis of turbine blades in a transonic cascade. The 2-D flow field in a transonic turbine cascade is reconstructed in three ways: the traditional forward approach (PINN not trained on experimental data), by training the PINN using discrete sets of experimentally measured pressure at midspan, and in the inverse sense where no inlet or outlet pressure boundary conditions are applied. Comparisons between the PINN solutions to measured data are made. This is repeated for three different turbine blades with distinct loading characteristics. Good agreement is shown between a CFD calculation of the CMC7 blade, and the PINN model trained with all data. The PINN is trained utilizing all available data, half the available data, data from only the leading edge region, and data from only the trailing edge region. The forward problem results deviate the most from experimental data but show promise. Solutions from the assisted training cases show that the PINN can reconstruct the flow field with acceptable accuracy when trained on measurements along the entire blade. In the inverse case, it is shown that to simultaneously achieve acceptable errors for inlet Mach number and outlet isentropic Mach number, the PINN must be trained on the static pressure data along the entire blade.
This presentation investigates the application of Physics-Informed Neural Networks (PINNs) for the analysis of turbine blades in a transonic cascade. PINNs are a machine learning method trained on losses calculated from reconstructed governing equations, assigned boundary/initial conditions, and measured data. We reconstruct the 2-D flow field in a transonic turbine cascade in two ways: the traditional forward approach (without training/experimental data) and by training the PINN using experimental data. We then compare the PINN solutions to measured data. This is repeated for three different turbine blades with distinct loading characteristics. The experimental data used for training is the static pressure measurements along the suction and pressure sides of each blade. The PINN is trained utilizing all available data, half the available data, data from only the leading edge region, and data from only the trailing edge region. It's shown that the PINN can reconstruct the flow field in all cases with acceptable errors. Cases where the PINN is trained on all the data, and even half the data, resulted in the lowest errors. The exit Mach number is inferred for each case and compared to the experimentally calculated value.
A space shuttle flight scheduled for 1992 will attempt to prove the feasibility of operating tethered payloads in earth orbit. due to the interaction between the Earth's magnetic field and current pulsing through the tether, the tethered system may exhibit a circular transverse oscillation referred to as the 'skiprope' phenomenon. Effective damping of skiprope motion depends on rapid and accurate detection of skiprope magnitude and phase. Because of non-linear dynamic coupling, the satellite attitude behavior has characteristic oscillations during the skiprope motion. Since the satellite attitude motion has many other perturbations, the relationship between the skiprope parameters and attitude time history is very involved and non-linear. We propose a Space-Time Neural Network implementation for filtering satellite rate gyro data to rapidly detect and predict skiprope magnitude and phase. Training and testing of the skiprope detection system will be performed using a validated Orbital Operations Simulator and Space-Time Neural Network software developed in the Software Technology Branch at NASA's Lyndon B. Johnson Space Center.
The NASA Engine Performance Program (NEPP) can configure and analyze almost any type of gas turbine engine that can be generated through the interconnection of a set of standard physical components. In addition, the code can optimize engine performance by changing adjustable variables under a set of constraints. However, for engine cycle problems at certain operating points, the NEPP code can encounter difficulties: nonconvergence in the currently implemented Powell's optimization algorithm and deficiencies in the Newton-Raphson solver during engine balancing. A project was undertaken to correct these deficiencies. Nonconvergence was avoided through a cascade optimization strategy, and deficiencies associated with engine balancing were eliminated through neural network and linear regression methods. An approximation-interspersed cascade strategy was used to optimize the engine's operation over its flight envelope. Replacement of Powell's algorithm by the cascade strategy improved the optimization segment of the NEPP code. The performance of the linear regression and neural network methods as alternative engine analyzers was found to be satisfactory. This report considers two examples-a supersonic mixed-flow turbofan engine and a subsonic waverotor-topped engine-to illustrate the results, and it discusses insights gained from the improved version of the NEPP code.
Traffic speed prediction is a critically important component of intelligent transportation systems. Recently, with the rapid development of deep learning and transportation data science, a growing body of new traffic speed prediction models have been designed that achieved high accuracy and large-scale prediction. However, existing studies have two major limitations. First, they predict aggregated traffic speed rather than lane-level traffic speed; second, most studies ignore the impact of other traffic flow parameters in speed prediction. To address these issues, the authors propose a two-stream multi-channel convolutional neural network (TM-CNN) model for multi-lane traffic speed prediction considering traffic volume impact. In this model, the authors first introduce a new data conversion method that converts raw traffic speed data and volume data into spatial–temporal multi-channel matrices. Then the authors carefully design a two-stream deep neural network to effectively learn the features and correlations between individual lanes, in the spatial–temporal dimensions, and between speed and volume. Accordingly, a new loss function that considers the volume impact in speed prediction is developed. A case study using 1-year data validates the TM-CNN model and demonstrates its superiority. This paper contributes to two research areas: (1) traffic speed prediction, and (2) multi-lane traffic flow study.
Two new data-driven models for estimating ocean surface waves from distributed acoustic sensing (DAS) submarine cable strain rate are developed using supervised machine learning on a 10-day data set collected offshore of Oliktok Point, Alaska. The new models were trained on target data from seafloor pressure moorings at three sites spaced evenly along 27.1 km of cable and were benchmarked against an empirical transfer function method previously used to estimate waves from DAS. A model which uses convolutional neural networks to transform 2-km frequency-wavenumber strain spectra to seafloor pressure spectra outperforms the benchmark in wave height prediction (RMSE of 0.15 vs. 0.41 m) and period prediction (0.29 vs. 0.37 s) when evaluated on a held-out test data set. When applied to a DAS data set collected on the same cable 2 years prior, the CNN-based model maintained similar significant wave height performance (RMSE = 0.23 m) relative to available satellite altimetry data. A two-hidden-layer, fully connected neural network which transforms 1-D strain spectra to seafloor pressure spectra also outperforms the benchmark in wave height prediction (RMSE of 0.19 vs. 0.41 m), but does not generalize as well to the prior data. Regression-based machine learning is useful for estimating waves from DAS data when the pressure-strain relationship varies temporally and spatially across different wave conditions. Models can be applied to DAS data to measure waves with higher spatial resolution and longer temporal coverage than traditional methods, which often measure waves only at a single point.
Time- and rate-dependent material functions in non-Newtonian fluids in response to different deformation fields pose a challenge in integrating different constitutive models into conventional computational fluid dynamic platforms. Considering their relevance in many industrial and natural settings alike, robust data-driven frameworks that enable accurate modeling of these complex fluids are of great interest. The main goal is to solve the coupled Partial Differential Equations (PDEs) consisting of the constitutive equations that relate the shear stress to the deformation and fully capture the behavior of the fluid under various flow protocols with different boundary conditions. Here, in this work, we present non-Newtonian physics-informed neural networks (nn-PINNs) for solving systems of coupled PDEs adopted for complex fluid flow modeling. The proposed nn-PINN method is employed to solve the constitutive models in conjunction with conservation of mass and momentum by benefiting from Automatic Differentiation (AD) in neural networks, hence avoiding the mesh generation step. nn-PINNs are tested for a number of different complex fluids with different constitutive models and for several flow protocols. These include a range of Generalized Newtonian Fluid (GNF) empirical constitutive models, as well as some phenomenological models with memory effects and thixotropic timescales. nn-PINNs are found to obtain the correct solution of complex fluids in spatiotemporal domains with good accuracy compared to the ground truth solution. We also present applications of nn-PINNs for complex fluid modeling problems with unknown boundary conditions on the surface, and show that our approach can successfully recover the velocity and stress fields across the domain, including the boundaries, given some sparse velocity measurements.
Intra-ply microcracking in unlined composite pressure vessels can be very troublesome to detect and when linked through the thickness can provide leak paths that may hinder mission success. The leaks may lead to loss of pressure/propellant, increased risk of explosion and possible cryo-pumping into air pockets within the laminate. Ultrasonic techniques have been shown capable of detecting the presence of microcracking and in this work they are used to quantify the level of microcracking. Resonance ultrasound methods are utilized with artificial neural networks to build a microcrack prediction/measurement tool. Two networks are presented, one unsupervised to provide a qualitative measure of microcracking and one supervised which provides a quantitative assessment of the level of microcracking. The resonant ultrasound spectroscopic method is made sensitive to microcracking by tuning the input spectrum to the higher frequency (shorter wavelength) components allowing more significant interaction with the defects. This interaction causes the spectral characteristics to shift toward lower amplitudes at the higher frequencies. As the density of the defects increases more interactions occur and more drastic amplitude changes are observed. Preliminary experiments to quantify the level of microcracking induced in graphite/epoxy composite samples through a combination of tensile loading and cryogenic temperatures are presented. Both unsupervised (Kohonen) and supervised (radial basis function) artificial neural networks are presented to determine the measurable effect on the resonance spectrum of the ultrasonic data taken from the samples.
To locate the accessory pathway(s) in preexicitation syndromes, epicardial and endocardial ventricular mapping is performed during anterograde ventricular activation via accessory pathway(s) from data originally received in signal form. As the number of channels increases, it is pertinent that more automated detection of coherent/incoherent signals is achieved as well as the prediction and prognosis of ventricular tachywardia (VT). Today's computers and computer program algorithms are not good in simple perceptual tasks such as recognizing a pattern or identifying a sound. This discrepancy, among other things, has been a major motivating factor in developing brain-based, massively parallel computing architectures. Neural net paradigms have proven to be effective at pattern recognition tasks. In signal processing, the picking of coherent/incoherent signals represents a pattern recognition task for computer systems. The picking of signals representing the onset ot VT also represents such a computer task. We attacked this problem by defining four signal attributes for each potential first maximal arrival peak and one signal attribute over the entire signal as input to a back propagation neural network. One attribute was the predicted amplitude value after the maximum amplitude over a data window. Then, by using a set of known (user selected) coherent/incoherent signals, and signals representing the onset of VT, we trained the back propagation network to recognize coherent/incoherent signals, and signals indicating the onset of VT. Since our output scheme involves a true or false decision, and since the output unit computes values between 0 and 1, we used a Fuzzy Arithmetic approach to classify data as coherent/incoherent signals. Furthermore, a Mean-Square Error Analysis was used to determine system stability. The neural net based picking coherent/incoherent signal system achieved high accuracy on picking coherent/incoherent signals on different patients. The system also achieved a high accuracy of picking signals which represent the onset of VT, that is, VT immediately followed these signals. A special binary representation of the input and output data allowed the neural network to train very rapidly as compared to another standard decimal or normalized representations of the data.
Uncertainty quantification from radiation transport calculations was conducted using a Bayesian inference approach. A surrogate model, using a convolutional neural network, was employed to emulate the neutron fluence, which was simulated with a Monte Carlo radiation transport model. This allowed for a computationally cheap approach to evaluate input parameters and to sample their corresponding posterior probability distributions. Experimental data from the literature were employed to perform uncertainty quantification studies for concrete shields. As a result, the method is a nonintrusive approach that enables studies with multiple input parameters and can be applied to any radiation transport model.