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DOE OSTI2022

Automated and efficient local adaptive regression for principal component-based reduced-order modeling of turbulent reacting flows

Principal Component Analysis can be used to reduce the cost of Computational Fluid Dynamics simulations of turbulent reacting flows by reducing the dimensionality of the transported variables through projection of the thermochemical state onto a lower-dimensional manifold. However, because of the nonlinearity of the principal component source terms, nonlinear regression techniques must be utilized for the source terms in terms of the principal components. Unfortunately, widely available and utilized nonlinear regression techniques can have prohibitive computational requirements and/or accuracy that is highly dependent on user experience in ad hoc tuning of model architecture and hyperparameters. Here, in this work, a new nonlinear regression approach is proposed that is both computationally efficient and automated so does not require any user input. The approach is evaluated through a priori prediction of principal component source terms using data from a Direct Numerical Simulation of a turbulent nonpremixed n-heptane/air jet flame. In particular, the proposed framework consists of local regressions whose complexity is adapted according to the local nonlinearity of the data: local linear regression when accurate enough and local Artificial Neural Networks when nonlinear regression is required. The number of local clusters for local regression is determined automatically using the Davies-Bouldin index. In addition, Bayesian optimization is utilized for model training (i.e., to select the best architectures and hyperparameters of the nonlinear regressions in an unsupervised fashion), eliminating ad hoc hand-tuning and/or expensive grid searches. Overall, compared to a single, global neural network, the new local adaptive regression approach is shown to have comparable accuracy but 69% less training time due to the utilization of local linear regression and faster training of local neural networks.

42 ENGINEERING↗

DOE OSTI2025

LeaPP: Learning Pathways to Polymorphs through Machine Learning Analysis of Atomic Trajectories

Understanding the mechanisms underlying crystal nucleation and growth is crucial for many technological applications. Due to the short length and time scales involved, crystal nucleation is often studied using molecular simulations. Most existing approaches to extract the nucleation mechanism from simulations focus on the analysis of static snapshots of the configurations, potentially overlooking subtle local fluctuations and the history of the particles involved in the formation of solid nuclei. Here, in this work, we propose a novel methodology called LeaPP that categorizes nucleation trajectories based on the temporal information of their constituent particles. We leverage the time evolution of the local environment of the crystallizing particles to encapsulate the relationship between the structure and dynamics and distinguish between different evolving particle paths. Identification of the distinct particle paths further enables characterizing the nucleation trajectories into different pathways. Collectively, LeaPP provides a more nuanced understanding of nucleation through an unsupervised approach with lesser dependence on traditional order parameters. Furthermore, the pathways identified by LeaPP are predictive of the resulting polymorph. We demonstrate LeaPP on three different systems─Lennard-Jones-like particles, Ni 3 Al, and water on surfaces. The general methodology underlying LeaPP─considering the time evolution of the building blocks─applies to a wide range of self-assembly problems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Robust Spectral Anomaly Detection in EELS Spectral Images via 3D Convolutional Variational Autoencoders

Abstract A 3D Convolutional Variational Autoencoder (3D‐CVAE) is introduced for automated anomaly detection in electron energy‐loss spectroscopy spectrum imaging (EELS‐SI) data. This approach leverages the full 3D structure of EELS‐SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing cross‐entropy loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect‐free material. In exploring methods for anomaly detection, both the 3D‐CVAE approach and principal component analysis (PCA) are evaluated, testing their performance using FeL‐edge ΔEpeak shifts designed to simulate material defects. These results show that 3D‐CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between bulk and anomalous spectra, enabling reliable classification. Further analysis verifies that lower‐dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise‐dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS‐SI data, particularly valuable for analyzing complex material systems.

Chemistry↗

NASA NTRSDate not supplied

2022 Spring Internship Exit Presentation

As efforts of the National Aeronautics and Space Administration (NASA) and the Federal Aviation Administration (FAA) continue to digitize the air traffic management (ATM) domain, there is countless times of need for downstream natural language processing (NLP) tasks such as named entity recognition, text summarization, classification, and more. Although there are a plethora of open-sourced pre-trained transformer models in the NLP field such as BERT, RoBERTa, XLNet, and GPT-3, these models are trained on general corpora and perform poorly on domain-specific terminology and phraseology seen in ATM documents such as Notice to Airmen (NOTAMs) and Letters of Agreement (LoA). Our proposed research objective will be to first gather a large corpus of air traffic management related documents, orders, notices, books, technical papers, conference papers, articles, and other miscellaneous sources of text data from the FAA, NASA, and accredited conference and publication societies. After gathering this data, many steps will have to be taken to collate and preprocess the data into a format understandable by our test transformer models. Thirdly, we will set up training pipelines to train the RoBERTa model on its unsupervised training task masked language modelling (MLM) using resources provided by the NASA Advanced Supercomputing (NAS) facilities. Finally, these fine-tuned transformer models will be evaluated on their performance on down-stream NLP tasks as mentioned above, to show whether they will be effective when working with ATM related data or not. Once complete, this model could be made open-sourced on the HuggingFace website, where the rest of the ATM community can access and utilize this tool.

NLP↗

DOE OSTI2020

Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules

We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H 2 , LiH, and BeH 2 . The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Graph theory inspired anomaly detection at the LHC

Designing model-independent anomaly detection algorithms for analyzing LHC data remains a central challenge in the search for new physics, due to the high dimensionality of collider events. In this work, we develop a graph autoencoder as an unsupervised, model-agnostic tool for anomaly detection, using the LHC Olympics dataset as a benchmark. By representing jet constituents as a graph, we introduce a method to systematically control the information available to the model through sparse graph constructions that serve as physically motivated inductive biases. Specifically, (1) we construct graph autoencoders based on locally rigid Laman graphs and globally rigid unique graphs, and (2) we explore the clustering of jet constituents into subjets to interpolate between high- and low-level input representations. We obtain the best performance, measured in terms of the Significance Improvement Characteristic curve for an intermediate level of subjet clustering and certain sparse unique graph constructions. We further investigate the role of graph connectivity in jet classification tasks. Our results demonstrate the potential of leveraging graph-theoretic insights to refine and increase the interpretability of machine learning tools for collider experiments.

Automation↗

NASA NTRSDate not supplied

Utilization of Machine Learning Techniques for Managing the Tracking and Data Relay Satellite Constellation

National Aeronautics and Space Administration’s (NASA) Goddard Space Flight Center (GSFC) operates a constellation of ten geosynchronous Tracking and Data Relay Satellites (TDRS). The TDRS constellation consists of multiple geosynchronous communication relay satellites located around the equator so they can provide continual coverage of any mission in low earth orbit. The TDRS are located primarily in three oceanic regions around the earth. NASA’s White Sands Complex provides the ground communication support for TDRS located over the Atlantic and Pacific Oceans. Another TDRS ground station in Guam supports the TDRS over the Indian Ocean. With these satellites the TDRS network can provide continuous coverage of satellites in low-earth orbit. The NASA Space Network (SN) project office at GSFC manages the constellation of spacecraft. Major customers of the TDRS constellation include, but are not limited to, the International Space Station and the Hubble Space Telescope. The TDRS constellation has three generations of satellites and has been active for over 30 years providing reliable communication links between customer satellites and corresponding ground stations. However, one of the major concerns for TDRS, and in any space mission, is to ensure the health and safety of the spacecraft. Generally, engineers use telemetry data to monitor and analyze the performance and state of health of the spacecraft. Telemetry data contains hundreds of parameters that monitor each important component in the spacecraft, which can be utilized to recognize and characterize the behavior of the spacecraft. Each parameter contains considerable information to represent time-dependent properties of each spacecraft subsystem and component. During the entire life of a TDRS spacecraft, thousands of gigabytes of telemetry data are transmitted in real-time from the spacecraft to the ground station at the White Sands Complex in Las Cruces, New Mexico, and recorded as historical data sets for engineers to process and analyze the events that occurred on-orbit. These parameters contain the function of multiple spacecraft subsystems, such as the attitude control system (ACS), Thermal, Electrical Power Subsystem (EPS), etc. . The first and second generations have exceeded their required lifetime and NASA is keen to manage these spacecrafts carefully in order to maximize the remaining life using the spacecraft telemetry. The challenge is to know when the risk of losing a spacecraft in geosynchronous orbit exceeds the benefit of continued operations for customer support. In the TDRS fleet, the EPS is the most critical subsystem related to spacecraft operations. Failure of the EPS would strand a spacecraft in geosynchronous orbit. Since EPS provides power to the spacecraft, component failures ultimately lead to the inability to support the spacecraft loads and the communications payload. For instance, TDRS-8 has several anomalies in EPS including the Bus Voltage Limiter (BVL) shunt current, solar array loss of circuits, and failed battery cells. Any of these anomalies can cause critical issues to the spacecraft. Therefore, developing a system to analyze and perform early detection of a potential anomaly is an important issue in telemetry data analysis. In recent years, Telemetry Mining (TM) has been proposed to process telemetry data by using Data Mining (DM) techniques such as classification, clustering, regression and anomaly detection. Anomaly detection, also known as outlier detection, has been widely used in many data mining areas such as remote sensing, medical data processing and digital image processing. The goal of anomaly detection is to detect abnormal data, which contains a relatively low probability of occurrence among the entire data set. Early detection of anomalies is one of the most significant issues in managing the spacecraft configuration. If anomalies can be detected early enough, then the redundant resources can be used to extend the life of the operational spacecraft. We present an unsupervised anomaly detection method to process the EPS data extracted from TDRS-8. This is different from traditional analytical methods, which use telemetry data to illustrate behavior and physical meaning of each spacecraft component. TM connects multiple parameters as a vector and then conducts data analysis on this high dimension telemetry vector. This method is looking at the properties of a high dimensional vector that is able to consider the relationship between different parameters in the anomaly detection problem. This kind of method performs much better than the traditional limit checking method. In addition, we propose a new approach of real-time anomaly detection to process telemetry data in real-time, which can then be applied to spacecraft monitoring with high reliability, low cost and high accuracy.

Machine Learning (ML)↗

DOE OSTI2024

Unpaired image translation to mitigate domain shift in liquid argon time projection chamber detector responses

Deep learning algorithms often are developed and trained on a training dataset and deployed on test datasets. Any systematic difference between the training and a test dataset may severely degrade the final algorithm performance on the test dataset—what is known as the domain shift problem . This issue is prevalent in many scientific domains where algorithms are trained on simulated data but applied to real-world datasets. Typically, the domain shift problem is solved through various domain adaptation (DA) methods. However, these methods are often tailored for a specific downstream task, such as classification or semantic segmentation, and may not easily generalize to different tasks. This work explores the feasibility of using an alternative way to solve the domain shift problem that is not specific to any downstream algorithm. The proposed approach relies on modern Unpaired Image-to-Image (UI2I) translation techniques, designed to find translations between different image domains in a fully unsupervised fashion. In this study, the approach is applied to a domain shift problem commonly encountered in Liquid Argon Time Projection Chamber (LArTPC) detector research when seeking a way to translate samples between two differently distributed LArTPC detector datasets deterministically. This translation allows for mapping real-world data into the simulated data domain where the downstream algorithms can be run with much less domain-shift-related performance degradation. Conversely, using the translation from the simulated data to a real-world domain can increase the realism of the simulated dataset and reduce the magnitude of any systematic uncertainties. To evaluate the quality of the translations, we use both pixel-wise metrics and a downstream task to measure the effectiveness of UI2I methods for mitigating the domain shift problem. We adapted several popular UI2I translation algorithms to work on scientific data and demonstrated the viability of these techniques for solving the domain shift problem with LArTPC detector data. To facilitate further development of DA techniques for scientific datasets, the ‘Simple Liquid-Argon Track Samples’ dataset used in this study is also published.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

A New, Principled Approach to Anomaly Detection

Intrusion detection is often described as having two main approaches: signature-based and anomaly-based. We argue that only unsupervised methods are suitable for detecting anomalies. However, there has been a tendency in the literature to conflate the notion of an anomaly with the notion of a malicious event. As a result, the methods used to discover anomalies have typically been ad hoc, making it nearly impossible to systematically compare between models or regulate the number of alerts. We propose a new, principled approach to anomaly detection that addresses the main shortcomings of ad hoc approaches. We provide both theoretical and cyber-specific examples to demonstrate the benefits of our more principled approach.

anomaly detection↗

DOE OSTI2024

Deep Learning for Spectroscopic X-ray Nano-Imaging Denoising

Synchrotron transmission X-ray microscopy with absorption near edge structure (TXM-XANES) is a powerful tool for investigating the structure and composition of materials at nano- to meso-scales. It is, however, often challenged by high levels of noise that obscure critical details at the single-pixel level. To address this issue, a deep learning-based algorithm is developed for suppressing the image noise, grounded in self-supervised learning principles. In contrast to traditional image denoising methods, this approach successfully enhances the visibility of fine details while significantly reducing the noise in the X-ray images. Through this advancement, the potential of the approach for improving the accuracy and interpretability of the TXM-XANES data is demonstrated, thereby enabling more precise detection of nanoscale phenomena such as inhomogeneous cation redox and metal segregation in battery cathode materials. This technique offers an effective new avenue for harnessing the full potential of synchrotron TXM-XANES imaging, paving the way for a range of exciting new studies in materials science and beyond.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Unsupervised physics-informed disentanglement of multimodal data

Here, we introduce physics-informed multimodal autoencoders (PIMA) - a variational inference framework for discovering shared information in multimodal datasets. Individual modalities are embedded into a shared latent space and fused through a product-of-experts formulation, enabling a Gaussian mixture prior to identify shared features. Sampling from clusters allows cross-modal generative modeling, with a mixture-of-experts decoder that imposes inductive biases from prior scientific knowledge and thereby imparts structured disentanglement of the latent space. This approach enables cross-modal inference and the discovery of features in high-dimensional heterogeneous datasets. Consequently, this approach provides a means to discover fingerprints in multimodal scientific datasets and to avoid traditional bottlenecks related to high-fidelity measurement and characterization of scientific datasets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Data-driven analysis of ultrasonic pressure tube inspection data - 220

Pressure tubes are critical components of the CANDU reactors and other pressurized heavy water type reactors, as they contain the nuclear fuel and the coolant. Manufacturing flaws, as well as defects developed during the in-service operation, can lead to coolant leakage and can potentially damage the reactor. The current inspection process of these flaws is based on manually analyzing ultrasonic data received from multiple probes during planned, statutory outages. Recent advances on ultrasonic inspection tools enable the provision of high resolution data of significantly large volumes. This is highlighting the need for an efficient autonomous signal analysis process. Typically, the automation of ultrasonic inspection data analysis is approached by knowledge-based or supervised data-driven methods. This work proposes an unsupervised data-driven framework that requires no explicit rules, nor individually labeled signals. The framework follows a two-stage clustering procedure that utilizes the DBSCAN density-based clustering algorithm and aims to provide decision support for the assessment of potential defects in a robust and consistent way. Nevertheless, verified defect dimensions are essential in order to assess the results and train the framework for unseen defects. Initial results of the implementation are presented and discussed, with the method showing promise as a means of assessing ultrasonic inspection data. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

An explainable variational autoencoder model for three-dimensional acoustic emission source localization in hollow cylindrical structures

We introduce an explainable variational autoencoder for three-dimensional (3D) localization of acoustic emission sources in hollow cylindrical structures, with an unsupervised approach. This research capitalizes on multi-arrival waveforms generated by helical path propagation in cylindrical geometries to enable efficient two-receiver localization. By integrating the modal characteristics of Lamb modes under multi-path conditions, we demonstrate that two sets of time-of-arrival differences and peak amplitudes extracted from one receiver can serve as effective localization features. This initial approach identifies four potential source locations, highlighting the feasibility of two-receiver source localization using traditional feature extraction methods. However, direct extraction can be challenging when mode overlaps occur, complicating the localization process. To address this, our work proposes a novel waveform-based method. This method leverages the consistent dispersion characteristics within isotropic materials, where each unique combination of mode arrival times and peak amplitudes constructs a distinct waveform. This distinctiveness overcomes the ambiguities associated with mode overlaps, significantly enhancing the method’s precision and robustness. Our approach adopts a data-driven strategy for waveform-based localization using variational autoencoder (VAE). VAE discerns waveform patterns for localization, while also addressing data uncertainties. The VAE’s encoder and decoder networks capture the localization process and the source’s influence on waveform generation, respectively, guiding latent variables to segregate waveforms by source in the latent space. The design of the learning process focuses on specific localization characteristics to enhance result explainability. Localization predictions are generated by projecting test waveforms, not included in the training set, onto a trained latent space. The prediction is determined using a nearest-neighbor approach based on the closest latent representation of a source. Validation with pencil-lead-break tests on a metallic pipe confirmed our method’s effectiveness, achieving an averaged 3D localization accuracy of 0.84.

Lee, Guan-Wei↗

NASA NTRSDate not supplied

Towards an Aviation Large Language Model by Fine-tuning and Evaluating Transformers

In the aviation domain, there are many applications for machine learning and artificial intelligence tools that utilize natural language. For example, there is a desire to know the commonalities in written safety reports such as voluntary post incidents reports or create more accurate transcripts of air traffic management conversations. Another use-case is the possibility of extracting airspace procedures and constraints currently written in documents such as Letters of Agreement (LOA) which is used as the evaluation case in this paper. These applications can benefit from the use of state-of-the-art Natural Language Processing (NLP) techniques when adapted to the language/phraseology specific to the aviation domain. This paper evaluates the viability of transferring pre-trained large language models to the aviation domain by adapting transformer based models using aviation datasets. This paper utilized two datasets to adapt a ‘Robustly Optimized Bidirectional Encoder Representations from Transformers Approach’ (RoBERTa) model and two down-stream classification tasks to assess its performance. These datasets are all built upon Letters of Agreement which are Federal Aviation Administration (FAA) documents that formalize airspace operations across the national airspace system. The first two datasets are used for the adaptation of RoBERTa to the aviation domain and were of different sizes to assess the number of documents needed to adapt to the aviation domain. They contain many examples of ‘aviation English’ using domain specific terminology and phrasing which serves as a representative basis to perform the unsupervised adaptation. The second dataset is a separate set of LOA documents with two sets of classification labels to be used for evaluation; one at the document level and one at the line level. These down-stream evaluations allowed the measurement of improvement by adapting RoBERTa. The accuracy increased by 4-6% on both tasks and the F1 score on the class of interest increased by 4-8% from the adaptation.

Air Traffic Management↗

NASA NTRSDate not supplied

Towards an Aviation Large Language Model by Fine-tuning and Evaluating Transformers

Air Traffic Management↗

DOE OSTI2018

Recurrent Neural Network Language Models for Open Vocabulary Event-Level Cyber Anomaly Detection

Automated analysis methods are crucial aids for monitoring and defending a network to protect the sensitive or confidential data it hosts. This work introduces a flexible, powerful, and unsupervised approach to detecting anomalous behavior in computer and network logs; one that largely eliminates domain-dependent feature engineering employed by existing methods. By treating system logs as threads of interleaved ``sentences'' (event log lines) to train online unsupervised neural network language models, our approach provides an adaptive model of normal network behavior. We compare the effectiveness of both standard and bidirectional recurrent neural network language models at detecting malicious activity within network log data. Extending these models, we introduce a tiered recurrent architecture, which provides context by modeling sequences of users' actions over time. Compared to isolation forests and Principal Components Analysis (PCA), two popular anomaly detection algorithms, we observe superior performance on the Los Alamos National Laboratory Cyber Security dataset. For log-line-level predictions, our best performing character-based model provides test set anomaly scores ranking red team events in the 98th percentile on average, and yields 0.97 area under the receiver operator characteristic curve, demonstrating the strong fine-grained anomaly detection performance of this approach on open vocabulary logging sources.

Cyber Analysis, Deep Learning, language analysis, ↗

DOE OSTI2016

OpenMP Parallelization and Optimization of Graph-Based Machine Learning Algorithms

In this paper, we investigate the OpenMP parallelization and optimization of two novel data classification algorithms. The new algorithms are based on graph and PDE solution techniques and provide significant accuracy and performance advantages over traditional data classification algorithms in serial mode. The methods leverage the Nystrom extension to calculate eigenvalue/eigenvectors of the graph Laplacian and this is a self-contained module that can be used in conjunction with other graph-Laplacian based methods such as spectral clustering. We use performance tools to collect the hotspots and memory access of the serial codes and use OpenMP as the parallelization language to parallelize the most time-consuming parts. Where possible, we also use library routines. We then optimize the OpenMP implementations and detail the performance on traditional supercomputer nodes (in our case a Cray XC30), and test the optimization steps on emerging testbed systems based on Intel’s Knights Corner and Landing processors. We show both performance improvement and strong scaling behavior. Finally, a large number of optimization techniques and analyses are necessary before the algorithm reaches almost ideal scaling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Diagnostic Models for Wind Turbine Gearbox Components Using SCADA Time Series Data: Preprint

This paper presents a scalable, autonomous framework for diagnostics of wind turbine gearbox failures using a multi-feature supervisory control and data acquisition data set spanning multiple years. Because of the size of the data set studied, all algorithms were constructed to be scalable using a Spark-Hadoop data framework. An unsupervised approach was used to detect significant failures based on predetermined criteria. The initial criteria selected were an abnormal spike in turbine component temperature followed by a turbine power off, which helps reduce the number of potential false alarms. To detect abnormal spikes in component temperature, a model was introduced to adjust the temperature data for effects caused by ambient temperature and normal temperature increases when loaded. This study evaluates methods for normalizing temperature sensor data to identify anomalies. The models that performed the best were a linear regression and a multivariate polynomial regression. The proposed process for finding failures has tunable parameters that can be adjusted to be more or less sensitive. The combination of sensor data normalization and application of these criteria is successful in finding turbine failures resulting in downtime. The proposed methods can operate without failure or maintenance logs and can be utilized for offline analysis of large high-resolution data sets.

17 WIND ENERGY↗