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DOE OSTI2024

Predicting Missing Regions in Charged Particle Tracks Using a Sparse 3D Convolutional Neural Network

The 2x2 Demonstrator is a prototype of ND-LAr, the liquid argon time-projection chamber of the Deep Underground Neutrino Experiment’s Near Detector complex. Both the 2x2 Demonstrator and ND-LAr are modular detectors that will have pixelated charge readouts and inactive regions wherein there is no sensitivity to charge deposition and light signals that arise from charged particle interactions with liquid argon. In the 2x2, these inactive regions are located in between the active detector modules, which introduces the challenge of inferring what charge signals ought to look like in these regions. This study explores the use of a Sparse 3D Convolutional Neural Network (ConvNet) to infer missing regions in charged particle tracks. Hits corresponding to energy depositions are voxelized into a three-dimensional grid for each track. Voxels that fall into predefined inactive regions are removed to simulate the lack of detector output. The model is trained to infer the topology of the missing track voxels, with the ultimate goal of inferring the missing charge or energy values in these voxels as well. Results indicate that this approach shows promise in prediction of missing track regions with some accuracy.

Utaegbulam, Hilary↗

DOE OSTI2020

Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes

Abstract Predicting the structure of multi‐protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage predefined structural features to distinguish accurate structural models from less accurate ones. This raises the question of whether it is possible to learn characteristics of accurate models directly from atomic coordinates of protein complexes, with no prior assumptions. Here we introduce a machine learning method that learns directly from the 3D positions of all atoms to identify accurate models of protein complexes, without using any precomputed physics‐inspired or statistical terms. Our neural network architecture combines multiple ingredients that together enable end‐to‐end learning from molecular structures containing tens of thousands of atoms: a point‐based representation of atoms, equivariance with respect to rotation and translation, local convolutions, and hierarchical subsampling operations. When used in combination with previously developed scoring functions, our network substantially improves the identification of accurate structural models among a large set of possible models. Our network can also be used to predict the accuracy of a given structural model in absolute terms. The architecture we present is readily applicable to other tasks involving learning on 3D structures of large atomic systems.

Eismann, Stephan↗

DOE OSTI2022

Application of Convolutional and Feedforward Neural Networks for Fault Detection in Particle Accelerator Power Systems

High voltage converter modulators (HVCM) provide power to the accelerating cavities of the spallation neutron source (SNS) facility. HVCM experience catastrophic failures, which increase the downtime of the SNS and reduce beam time. The faults may occur due to different reasons including failures of the resonant capacitor, core saturation due to the magnetic flux, insulated-gate bipolar transistor (IGBT) failures, and others. We recently have setup a HVCM test stand to develop and test machine learning models for anomaly detection and fault prognostics. In this work, we propose binary classifiers and autoencoder architectures based on convolutional (CNN) and feedforward neural networks (FNN) to facilitate distinguishing normal from faulty waveforms coming from the HVCM during operation. The results indicate that the CNN binary classifier is the best model among the four showing very stable performance in the training and testing sets with impressive metrics of precision and recall reaching up to 99\% with a very small uncertainty. The FNN classifier shows the least performance with a large uncertainty in its metrics. The performances of the two autoencoders based on CNN and FNN were in between, showing very good performance nonetheless.

Radaideh, Majdi↗

DOE OSTI2024

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Neural Network for Positioning Space Station Solar Arrays

As a shuttle approaches the Space Station Freedom for a rendezvous, the shuttle's reaction control jet firings pose a risk of excessive plume impingement loads on Freedom solar arrays. The current solution to this problem, in which the arrays are locked in a feathered position prior to the approach, may be neither accurate nor robust, and is also expensive. An alternative solution is proposed here: the active control of Freedom's beta gimbals during the approach, positioning the arrays dynamically in such a way that they remain feathered relative to the shuttle jet most likely to cause an impingement load. An artificial neural network is proposed as a means of determining the gimbal angles that would drive plume angle of attack to zero. Such a network would be both accurate and robust, and could be less expensive to implement than the current solution. A network was trained via backpropagation, and results, which compare favorably to the current solution as well as to some other alternatives, are presented. Other training options are currently being evaluated.

Graham, Ronald E.↗

NASA NTRS2018

Automated Pneumothorax Diagnosis using Deep Neural Networks

Thoracic ultrasound can provide information leading to rapid diagnosis of pneumothorax with improved accuracy over the standard physical examination and with higher sensitivity than anteroposterior chest radiography. However, the clinical We have Furthermore, remote environments, such as the battlefield or deep-space exploration, may lack expertise for diagnosing developed an automated image interpretation pipeline for the analysis of thoracic ultrasound data and the classification of pneumothorax events to provide decision support in such situations. Our pipeline consists of image preprocessing, data augmentation, and deep learning architectures for medical diagnosis. In this work, we demonstrate that robust, accurate interpretation of chest images and video can be achieved using deep neural networks. A number of novel image processing techniques were employed to achieve this result. Affine transformations were applied for data augmentation. Hyperparameters were optimized for learning rate, dropout regularization, batch size, and epoch iteration by a sequential model-based Bayesian approach. In addition, we utilized pretrained architecturesinterpretation of a patient medical image is highly operator dependent. certain pathologies., applying transfer learning and fine-tuning techniques to fully connected layers. Our pipeline yielded binary classification validation accuracies of 98.3% for M-mode images and 99.8% with B-mode video frames.

US Army collaboration↗

DOE OSTI2020

Prediction by Convolutional Neural Networks of CO 2 /N 2 Selectivity in Porous Carbons from N 2 Adsorption Isotherm at 77 K

Abstract Porous carbons are an important class of porous materials with many applications, including gas separation. An N 2 adsorption isotherm at 77 K is the most widely used approach to characterize porosity. Conventionally, textual properties such as surface area and pore volumes are derived from the N 2 adsorption isotherm at 77 K by fitting it to adsorption theory and then correlating it to gas separation performance (uptake and selectivity). Here the N 2 isotherm at 77 K was used directly as input (representing feature descriptors for the porosity) to train convolutional neural networks to predict gas separation performance (using CO 2 /N 2 as a test case) for porous carbons. The porosity space for porous carbons was explored for higher CO 2 /N 2 selectivity. Porous carbons with a bimodal pore‐size distribution of well‐separated mesopores (3–7 nm) and micropores (<2 nm) were found to be most promising. This work will be useful in guiding experimental research of porous carbons with the desired porosity for gas separation and other applications.

Wang, Song↗

DOE OSTI2020

Prediction by Convolutional Neural Networks of CO 2 /N 2 Selectivity in Porous Carbons from N 2 Adsorption Isotherm at 77 K

Wang, Song↗

DOE OSTI2023

ZeoNet: 3D convolutional neural networks for predicting adsorption in nanoporous zeolites

Zeolites are one of the most widely used materials in the chemical industry due to their nanometer-sized pores that can adsorb and react upon molecules selectively. With hundreds of known framework topologies and hundreds of thousands of computationally predicted structures, the ability to rapidly predict zeolite performance allows researchers to prioritize their efforts on the most promising structures for a given application. Although the accuracy of forcefield-based atomistic simulations has advanced significantly in the past two decades, these simulations can be computationally expensive, especially for long-chain, complex molecules. Here, we present ZeoNet, a representation learning framework using convolutional neural networks (ConvNets) and 3D volumetric representations for predicting adsorption in zeolites. ZeoNet was trained on the task of predicting Henry's constants for adsorption, k H , of n-octadecane in more than 330 000 known and predicted zeolite materials. Employing a 3D grid based on the distances to solvent-accessible surfaces, a volumetric representation that can be generated efficiently, the best-performing ZeoNet achieved a correlation coefficient r 2 = 0.977 and a mean-squared error MSE = 3.8 in ln k H , which corresponds to an error of 9.3 kJ mol -1 in adsorption free energy. In comparison, a model based on hand-designed geometric features has values of r 2 = 0.783 and MSE = 35.7. ZeoNet is also relatively efficient and can process ≈8 structures per second on an Nvidia RTX 2080TI GPU, orders of magnitude faster than forcefield-based simulations. A systematic analysis was conducted to investigate how the choice of ConvNet architectures, the linear dimension (L) and spatial resolution (Δd) of the distance grids, batch size, optimizer, and learning rate impact the model performance. We found that ConvNets based on the ResNet architecture offer the best tradeoff between expressiveness and efficiency. The performance for all models reaches a plateau at L = 30–45 Å and depends less sensitively on grid resolution, with a small benefit around Δd = 0.30–0.45 Å. Finally, saliency maps were visualized to identify which regions of the materials contributed the most to model predictions. It was found, interestingly, that the predictions are driven primarily by the accessible pore volume rather than the region occupied by the framework atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Domain Adaptive Graph Neural Networks for Constraining Cosmological Parameters Across Multiple Data Sets

Deep learning models have been shown to outperform methods that rely on summary statistics, like the power spectrum, in extracting information from complex cosmological data sets. However, due to differences in the subgrid physics implementation and numerical approximations across different simulation suites, models trained on data from one cosmological simulation show a drop in performance when tested on another. Similarly, models trained on any of the simulations would also likely experience a drop in performance when applied to observational data. Training on data from two different suites of the CAMELS hydrodynamic cosmological simulations, we examine the generalization capabilities of Domain Adaptive Graph Neural Networks (DA-GNNs). By utilizing GNNs, we capitalize on their capacity to capture structured scale-free cosmological information from galaxy distributions. Moreover, by including unsupervised domain adaptation via Maximum Mean Discrepancy (MMD), we enable our models to extract domain-invariant features. We demonstrate that DA-GNN achieves higher accuracy and robustness on cross-dataset tasks. Using data visualizations, we show the effects of domain adaptation on proper latent space data alignment. This shows that DA-GNNs are a promising method for extracting domain-independent cosmological information, a vital step toward robust deep learning for real cosmic survey data.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1992

Automated screening of propulsion system test data by neural networks, phase 1

The evaluation of propulsion system test and flight performance data involves reviewing an extremely large volume of sensor data generated by each test. An automated system that screens large volumes of data and identifies propulsion system parameters which appear unusual or anomalous will increase the productivity of data analysis. Data analysts may then focus on a smaller subset of anomalous data for further evaluation of propulsion system tests. Such an automated data screening system would give NASA the benefit of a reduction in the manpower and time required to complete a propulsion system data evaluation. A phase 1 effort to develop a prototype data screening system is reported. Neural networks will detect anomalies based on nominal propulsion system data only. It appears that a reasonable goal for an operational system would be to screen out 95 pct. of the nominal data, leaving less than 5 pct. needing further analysis by human experts.

Hoyt, W. Andes↗

DOE OSTI2023

Domain Adaptive Graph Neural Networks for Constraining Cosmological Parameters Across Multiple Data Sets

Deep learning models have been shown to outperform methods that rely on summary statistics, like the power spectrum, in extracting information from complex cosmological data sets. However, due to differences in the subgrid physics implementation and numerical approximations across different simulation suites, models trained on data from one cosmological simulation show a drop in performance when tested on another. Similarly, models trained on any of the simulations would also likely experience a drop in performance when applied to observational data. Training on data from two different suites of the CAMELS hydrodynamic cosmological simulations, we examine the generalization capabilities of Domain Adaptive Graph Neural Networks (DA-GNNs). By utilizing GNNs, we capitalize on their capacity to capture structured scale-free cosmological information from galaxy distributions. Moreover, by including unsupervised domain adaptation via Maximum Mean Discrepancy (MMD), we enable our models to extract domain-invariant features. We demonstrate that DA-GNN achieves higher accuracy and robustness on cross-dataset tasks (up to $28\%$ better relative error and up to almost an order of magnitude better $\chi^2$). Using data visualizations, we show the effects of domain adaptation on proper latent space data alignment. This shows that DA-GNNs are a promising method for extracting domain-independent cosmological information, a vital step toward robust deep learning for real cosmic survey data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Lab-Scale Demonstration of Pipeline Third-Party Damage Classification Using Convolutional Neural Networks

This research aims to mitigate the challenges of field tests for classification of third-party damages by generating a dataset of third-party damage events on a laboratory scale utilizing single mode-multi mode-single mode (SMS) fiber acoustic sensor. The sound samples representative of various third-party activities, such as vehicle movements, excavation, and digging, were sourced from open-source databases. These samples were then played through a speaker in proximity to an SMS sensor, and the resultant fiber acoustic vibration data were recorded for each event. This process yielded a collection of 200 samples across 13 distinct third-party events. Convolutional Neural Networks (CNNs) were employed to classify these samples into their respective categories, and an accuracy exceeding 97% was obtained from our results.

Bukka, Sandeep Reddy↗

DOE OSTI2020

Active Learning A Neural Network Model For Gold Clusters & Bulk From Sparse First Principles Training Data

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this size-dependent structural motifs and their dynamical evolution has been of longstanding interest. Given the high computational cost of first-principles calculations, molecular modeling and atomistic simulations such as molecular dynamics (MD) has proven to be an important complementary tool to aid this understanding. Classical MD typically employ predefined functional forms which limits their ability to capture such complex size-dependent structural and dynamical transformation. Neural Network (NN) based potentials represent flexible alternatives and in principle, well-trained NN potentials can provide high level of flexibility, transferability and accuracy on-par with the reference model used for training. A major challenge, however, is that NN models are interpolative and requires large quantities (similar to 10 4 or greater) of training data to ensure that the model adequately samples the energy landscape both near and far-from-equilibrium. A highly desirable goal is minimize the number of training data, especially if the underlying reference model is first-principles based and hence expensive. In this work, we introduce an active learning (AL) scheme that trains a NN model on-the-fly with minimal amount of first-principles based training data. Our AL workflow is initiated with a sparse training dataset (similar to 1 to 5 data points) and is updated on-the-fly via a Nested Ensemble Monte Carlo scheme that iteratively queries the energy landscape in regions of failure and updates the training pool to improve the network performance. Using a representative system of gold clusters, we demonstrate that our AL workflow can train a NN with similar to 500 total reference calculations. Using an extensive DFT test set of similar to 1100 configurations, we show that our AL-NN is able to accurately predict both the DFT energies and the forces for clusters of a myriad of different sizes. Our NN predictions are within 30 meV/atom and 40 meV/angstrom of the reference DFT calculations. Moreover, our AL-NN model also adequately captures the various size-dependent structural and dynamical properties of gold clusters in excellent agreement with DFT calculations and available experiments. We finally show that our AL-NN model also captures bulk properties reasonably well, even though they were not included in the training data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Correlator convolutional neural networks as an interpretable architecture for image-like quantum matter data

Image-like data from quantum systems promises to offer greater insight into the physics of correlated quantum matter. However, the traditional framework of condensed matter physics lacks principled approaches for analyzing such data. Machine learning models are a powerful theoretical tool for analyzing image-like data including many-body snapshots from quantum simulators. Recently, they have successfully distinguished between simulated snapshots that are indistinguishable from one and two point correlation functions. Thus far, the complexity of these models has inhibited new physical insights from such approaches. Here, we develop a set of nonlinearities for use in a neural network architecture that discovers features in the data which are directly interpretable in terms of physical observables. Applied to simulated snapshots produced by two candidate theories approximating the doped Fermi-Hubbard model, we uncover that the key distinguishing features are fourth-order spin-charge correlators. Our approach lends itself well to the construction of simple, versatile, end-to-end interpretable architectures, thus paving the way for new physical insights from machine learning studies of experimental and numerical data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2022

Artificial Neural Network Modeling for Airline Disruption Management

Since the 1970s, most airlines have incorporated computerized support for managing disruptions during flight schedule execution. However, existing platforms for airline disruption management (ADM) employ monolithic system design methods that rely on the creation of specific rules and requirements through explicit optimization routines, before a system that meets the specifications is designed. Thus, current platforms for ADM are unable to readily accommodate additional system complexities resulting from the introduction of new capabilities, such as the introduction of unmanned aerial systems (UAS), operations and infrastructure, to the system. To this end, we use historical data on airline scheduling and operations recovery to develop a system of artificial neural networks (ANNs), which describe a predictive transfer function model (PTFM) for promptly estimating the recovery impact of disruption resolutions at separate phases of flight schedule execution during ADM. Furthermore, we provide a modular approach for assessing and executing the PTFM by employing a parallel ensemble method to develop generative routines that amalgamate the system of ANNs. Our modular approach ensures that current industry standards for tardiness in flight schedule execution during ADM are satisfied, while accurately estimating appropriate time-based performance metrics for the separate phases of flight schedule execution.

Kolawole Ogunsina↗

NASA NTRS1990

Adaptive pattern recognition by mini-max neural networks as a part of an intelligent processor

In this decade and progressing into 21st Century, NASA will have missions including Space Station and the Earth related Planet Sciences. To support these missions, a high degree of sophistication in machine automation and an increasing amount of data processing throughput rate are necessary. Meeting these challenges requires intelligent machines, designed to support the necessary automations in a remote space and hazardous environment. There are two approaches to designing these intelligent machines. One of these is the knowledge-based expert system approach, namely AI. The other is a non-rule approach based on parallel and distributed computing for adaptive fault-tolerances, namely Neural or Natural Intelligence (NI). The union of AI and NI is the solution to the problem stated above. The NI segment of this unit extracts features automatically by applying Cauchy simulated annealing to a mini-max cost energy function. The feature discovered by NI can then be passed to the AI system for future processing, and vice versa. This passing increases reliability, for AI can follow the NI formulated algorithm exactly, and can provide the context knowledge base as the constraints of neurocomputing. The mini-max cost function that solves the unknown feature can furthermore give us a top-down architectural design of neural networks by means of Taylor series expansion of the cost function. A typical mini-max cost function consists of the sample variance of each class in the numerator, and separation of the center of each class in the denominator. Thus, when the total cost energy is minimized, the conflicting goals of intraclass clustering and interclass segregation are achieved simultaneously.

Szu, Harold H.↗

NASA NTRS1995

Dynamic neural networks based on-line identification and control of high performance motor drives

In the automated and high-tech industries of the future, there wil be a need for high performance motor drives both in the low-power range and in the high-power range. To meet very straight demands of tracking and regulation in the two quadrants of operation, advanced control technologies are of a considerable interest and need to be developed. In response a dynamics learning control architecture is developed with simultaneous on-line identification and control. the feature of the proposed approach, to efficiently combine the dual task of system identification (learning) and adaptive control of nonlinear motor drives into a single operation is presented. This approach, therefore, not only adapts to uncertainties of the dynamic parameters of the motor drives but also learns about their inherent nonlinearities. In fact, most of the neural networks based adaptive control approaches in use have an identification phase entirely separate from the control phase. Because these approaches separate the identification and control modes, it is not possible to cope with dynamic changes in a controlled process. Extensive simulation studies have been conducted and good performance was observed. The robustness characteristics of neuro-controllers to perform efficiently in a noisy environment is also demonstrated. With this initial success, the principal investigator believes that the proposed approach with the suggested neural structure can be used successfully for the control of high performance motor drives. Two identification and control topologies based on the model reference adaptive control technique are used in this present analysis. No prior knowledge of load dynamics is assumed in either topology while the second topology also assumes no knowledge of the motor parameters.

Rubaai, Ahmed↗