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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Recent advances and applications of deep learning methods in materials science

Deep learning (DL) is one of the fastest-growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and automated identification of features. The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral analysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2022

End-to-end learning of multiple sequence alignments with differentiable Smith–Waterman

Abstract Motivation Multiple sequence alignments (MSAs) of homologous sequences contain information on structural and functional constraints and their evolutionary histories. Despite their importance for many downstream tasks, such as structure prediction, MSA generation is often treated as a separate pre-processing step, without any guidance from the application it will be used for. Results Here, we implement a smooth and differentiable version of the Smith–Waterman pairwise alignment algorithm that enables jointly learning an MSA and a downstream machine learning system in an end-to-end fashion. To demonstrate its utility, we introduce SMURF (Smooth Markov Unaligned Random Field), a new method that jointly learns an alignment and the parameters of a Markov Random Field for unsupervised contact prediction. We find that SMURF learns MSAs that mildly improve contact prediction on a diverse set of protein and RNA families. As a proof of concept, we demonstrate that by connecting our differentiable alignment module to AlphaFold2 and maximizing predicted confidence, we can learn MSAs that improve structure predictions over the initial MSAs. Interestingly, the alignments that improve AlphaFold predictions are self-inconsistent and can be viewed as adversarial. This work highlights the potential of differentiable dynamic programming to improve neural network pipelines that rely on an alignment and the potential dangers of optimizing predictions of protein sequences with methods that are not fully understood. Availability and implementation Our code and examples are available at: https://github.com/spetti/SMURF. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

AutoPhaseNN: unsupervised physics-aware deep learning of 3D nanoscale Bragg coherent diffraction imaging

Abstract The problem of phase retrieval underlies various imaging methods from astronomy to nanoscale imaging. Traditional phase retrieval methods are iterative and are therefore computationally expensive. Deep learning (DL) models have been developed to either provide learned priors or completely replace phase retrieval. However, such models require vast amounts of labeled data, which can only be obtained through simulation or performing computationally prohibitive phase retrieval on experimental datasets. Using 3D X-ray Bragg coherent diffraction imaging (BCDI) as a representative technique, we demonstrate AutoPhaseNN, a DL-based approach which learns to solve the phase problem without labeled data. By incorporating the imaging physics into the DL model during training, AutoPhaseNN learns to invert 3D BCDI data in a single shot without ever being shown real space images. Once trained, AutoPhaseNN can be effectively used in the 3D BCDI data inversion about 100× faster than iterative phase retrieval methods while providing comparable image quality.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine Learning for Anomaly Detection in Neural Network Security and SRF Cavities

This dissertation explores the development and deployment of machine learning approaches to address critical challenges in anomaly detection across two distinct domains: neural network security in federated learning settings and cavity behavior analysis in particle accelerator operations at Jefferson Lab in Newport News, Virginia. Anomaly detection identifies deviations from expected patterns, safeguarding systems in cybersecurity, industry, and research against malicious activities and failures. This dissertation demonstrates how our machine learning approaches enhance detection accuracy and efficiency in both neural network security and industrial applications. First, we investigate vulnerabilities in deep neural networks deployed in federated learning. Although federated learning preserves user privacy by training models locally, it remains vulnerable to backdoor attacks, in which malicious participants embed hidden triggers that induce targeted misbehavior. We propose a self-supervised contrastive learning framework to detect and mitigate such backdoor attacks. In our experiments, this method achieves higher detection accuracy and lower false positive rates than existing defenses, while operating without access to local model updates or original training data and thus preserving the privacy guarantees of the federated setting. Second, we address the operational reliability of superconducting radio-frequency (SRF) cavities at the Continuous Electron Beam Accelerator Facility (CEBAF). Our research leverages an unsupervised learning approach, combined with Principal Component Analysis (PCA) and k-means clustering, to identify anomalous behaviors in SRF cavities. Our method detects subtle anomalous behavior by analyzing SRF signal data. This knowledge allows for the early detection and resolution of potential faults, significantly improving the efficiency and reliability of operations. Third, we extend these insights to time-series anomaly detection more broadly. We design a contrastive-learning based model tailored to increasingly dynamic environments and academic research. This model improves detection accuracy in settings that require real-time monitoring and predictive maintenance. Our research underscores the broader applicability and impact of advanced machine learning techniques in anomaly detection. By extracting meaningful patterns from complex data, machine learning can significantly enhance security in distributed neural networks and improve the efficiency of particle accelerator operations. This dissertation serves as a stepping stone for future investigations into the vast possibilities of anomaly detection, inspiring further exploration and development of machine learning techniques in this field.

Ferguson, Hal [Old Dominion University]↗
DOE OSTI2022

Scaling Building Energy Audits through Machine Learning Methods on Novel Drone Image Data

Building energy audits are time-consuming and labor-intensive. This paper describes a new method using machine learning (ML) techniques on novel data sources (drone images) to improve the identification of building characteristics and retrofit opportunities, and thereby reduce the effort for audits. The new ML method includes: (1) Building footprint extraction using line extraction, polygonization, and polygon-merging, (2) Building envelope extraction using PIX4d modeling software to reconstruct a building 3D model, (3) Visualization tool for viewing images from the 3D model, (4) Window-to-wall ratio (WWR) using state-of-art deep neural network semantic segmentation, (5) Envelope thermal anomaly detection using an unsupervised machine learning clustering algorithm, and (6) Rooftop energy equipment detection based on an object detection algorithm. The testing of this method involved a comparison of additional ML-generated information overlaid on current ‘state-of-practice’ audit and remote assessment baselines using evaluation metrics: labor time and associated cost, marginal benefits of using ML-generated information in workflows for audits and remote assessments, integration potential with existing processes and tools, and replicability/scalability of the method. In two test buildings in California that had comprehensive drawings and meter data available, the ML method effectively generated a building footprint, envelope, rooftop equipment, WWR, and locations of envelope thermal anomalies. Projected target segments of the ML method are sites with minimal drawings and energy data, and underserved sectors such as multistoried housing, disadvantaged communities, and schools for which the ML method can enable identification of building asset characteristics and prioritization of envelope retrofits and decentralized energy equipment retrofits.

Singh, Reshma↗
DOE OSTI2025

Model-agnostic search for dijet resonances with anomalous jet substructure in proton–proton collisions at $\sqrt{s}$ = 13 TeV

This paper presents a model-agnostic search for narrow resonances in the dijet final state in the mass range 1.8-6 TeV. The signal is assumed to produce jets with substructure atypical of jets initiated by light quarks or gluons, with minimal additional assumptions. Search regions are obtained by utilizing multivariate machine-learning methods to select jets with anomalous substructure. A collection of complementary anomaly detection methods - based on unsupervised, weakly supervised, and semisupervised algorithms - are used in order to maximize the sensitivity to unknown new physics signatures. These algorithms are applied to data corresponding to an integrated luminosity of 138 fb -1 , recorded by the CMS experiment at the LHC, at a center-of-mass energy of 13 TeV. No significant excesses above background expectations are seen. Exclusion limits are derived on the production cross section of benchmark signal models varying in resonance mass, jet mass, and jet substructure. Many of these signatures have not been previously sought, making several of the limits reported on the corresponding benchmark models the first ever. When compared to benchmark inclusive and substructure-based search strategies, the anomaly detection methods are found to significantly enhance the sensitivity to a variety of models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Enhancing transfer learning in angle-resolved photoemission spectroscopy (ARPES) with spatially-aware representations via graph convolution

A recent application of machine learning has been to spatially-resolved angle-resolved photoemission spectroscopy (ARPES). Here we advance the state-of-the-art by applying representational learning to transform ARPES data into an embedding space of a pre-trained self-supervised learning model, thus enhancing the pipeline that improves the bandstructure classification and domain assignment/segmentation performance compared to a k-means clustering method. In the current iteration, the real-space information is entered into the domain assignment through the graph convolution method, which improves the transfer learning performance of the original self-supervised model. Lastly, an unsupervised automated tool is developed that incorporates these techniques to enable automatic domain assignment.

ARPES↗
DOE OSTI2022

A Sparse and Low Rank Penalized Signal Decomposition Model with Constraints: Anomaly Detection in PV Systems

Recently, robust PCA has seen its wide application in various industries for its ability to perform the task of anomaly detection. The essence of robust PCA approach is to break down the signal into a low rank component and sparse component. In many applications, a simple breakdown of the signal without accounting for the signs of low rank components and sparse components would violate the physical constraints of the decomposed signal. In addition, often times, the signals in the real world collected for a long duration has smooth changes within a day and between days. As an example, the power signals collected in a photovoltaic (PV) system are cyclostationary, exhibiting these characteristics. Neglecting the smoothness of signals would result in miss detection of anomalous signals which are smooth within a day but non-smooth between days and vice versa. In this paper, we developed a signal decomposition approach for the purpose of anomaly detection based on the idea of low rank and sparse decomposition taking into consideration the signs of the decomposed low rank and sparse components and the within-day and between-day smooth changes in the original signals. The proposed unsupervised approach for fault detection eliminates the need for faulty samples required by other machine learning methods. It does not require the full I-V characteristics to work. Furthermore, there is no need for complex modelling of PV systems as in the case of power loss analysis. Using Monte Carlo simulations, we demonstrate the ability of our proposed approach for detecting anomalies of different duration and severity in PV systems.

14 SOLAR ENERGY↗
DOE OSTI2026

Structure-Aware Unsupervised, Transformational Machine Learning for Drug Discovery (DTRA Basic Research Final Report)

The major goal of this project is to develop machine learning (ML) methods to enable improved predictive power on real drug discovery for novel targets. More specifically, we planned to demonstrate the capability and effectiveness of ML tools utilizing unlabeled large-volume protein-ligand datasets. We investigated multiple pre-training approaches for 3D protein-ligand structure-based foundation models, without relying on experimental binding data. We also addressed scenarios in which crystal structures are unavailable or binding data are limited. We also planned to develop a complete pipeline to screen novel compounds as well as to demonstrate the capability and effectiveness of the developed methods by testing on a realistic drug discovery task such as SARS-CoV-2. While the major goals and milestones remain consistent with the original proposal, certain technical details have been adjusted, based on the experimental results and related outcomes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Genarris 2.0: A Random Structure Generator for Molecular Crystals

Genarris is an open source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version of the code, containing several major improvements. A MPI-based parallelization scheme has been implemented, which facilitates the seamless sequential execution of user-defined workflows. A new method for estimating the unit cell volume based on the single molecule structure has been developed using a machine-learned model trained on experimental structures. A new algorithm has been implemented for generating crystal structures with molecules occupying special Wyckoff positions. A new hierarchical structure check procedure has been developed to detect unphysical close contacts efficiently and accurately. New intermolecular distance settings have been implemented for strong hydrogen bonds. To demonstrate these new features, we study two specific cases: benzene and glycine. Genarris finds the experimental structures of the two polymorphs of benzene and the three polymorphs of glycine. Program summary Program Title: Genarris 2.0 Program Files doi: http://dx.doi.org/10.17632/grx6mz4pjn.1 Licensing provisions: BSD-3 Clause Programming language: Python, C External routines/libraries: Spglib, ASE, pymatgen, SciPy, mpi4py, scikit-learn, PyTorch, FHI-aims. Nature of problem: Molecular crystal structure prediction. Solution method: Genarris 2.0 generates molecular crystal structures over the 230 space groups, on general and special Wyckoff positions, using physical constraints. Down-sampling of the generated structures may be performed subsequently, based on molecular crystal packing descriptors and an unsupervised machine learning algorithm. Lastly, ab initio structure relaxation may be performed for the final pool. Depending on the user-defined workflow implemented, Genarris may be used to generate diverse molecular crystal datasets to seed evolutionary algorithms or to train machine learning algorithms or as a standalone crystal structure prediction method. Restrictions: For crystal structure generation, the molecule of interest must be semi-rigid with no bond rotational degrees of freedom. Unusual features: Genarris 2.0 is a highly distributed program, making use of MPI for Python parallelization. The user has the ability to design and implement workflows by executing a user-defined list of procedures. Genarris 2.0 offers new features including a machine learning model for estimating the molecular volume in the solid state from the single molecule structure, structure generation in special Wyckoff positions of space groups, hierarchical structure checks including rigorous treatment of non-orthogonal structures, and clustering and down-selection workflows combining first principles simulations with machine learning. (C) 2020 Elsevier B.V. All rights reserved.

Crystal structure prediction↗
DOE OSTI2021

UIR-Net: Object Detection in Infrared Imaging of Thermomechanical Processes in Automotive Manufacturing

Thermomechanical processes (TMPs) such as resistance spot welding (RSW) and hot stamping are widely used in automotive manufacturing. Recent advancement in sensing technology has led to an increasing adoption of thermographic cameras to capture the infrared (IR) radiation of a metal part (or component of a part) during its thermomechanical processing or immediately after the process when the part is still hot. Detecting the object(s) of interest from raw IR images is an essential step in analyzing these data. Deep learning (DL) has been a recent success for object detection (OD), but the application of DL-based OD for industrial IR images in manufacturing is largely lagging behind. The major contribution of this work, which is also the distinction from previous OD studies, is the capability of building the OD model with unlabeled IR images, i.e., imaging data without accurate information indicating the object position. Here, the architecture of Unsupervised IR Image Net (UIR-Net) is designed to accommodate the unique characteristics of IR images from TMPs in manufacturing. This study presents a novel method for OD in unlabeled IR images from TMPs. The proposed method, called UIR-Net, consists of two components: label generation and DL model construction. Two case studies from automotive manufacturing, RSW and hot stamping, are reported to demonstrate the feasibility and effectiveness of the proposed method.

42 ENGINEERING↗
DOE OSTI2021

MindSynchro

This report presents the developments and results of MindSynchro project as part of DOE OE FOA 1861. DOE and Pacific Northwest National Laboratory (PNNL) have made available to FOA awardees datasets containing years of real historical data recorded from various phasor measurement units (PMUs) which are installed in three large US interconnections: Texas (IC A), Western (IC B), and Eastern (IC C). The main goal of the project, which was successfully achieved, was to develop methods for detection and identification of events which are relevant for power grid operation. Tasks performed for achieving the project goals included data exploration and pre-processing, the development and application of physics-based features, data analysis and labeling based on unsupervised learning approaches, training and testing of DSSL models for classification of events which are relevant for power grid operation, and deployment of solutions to cloud environments. The methods developed in the project can potentially provide relevant benefits to power grid asset owners/operators in general in terms of situational awareness. Two main types of outcomes can be provided by these tools: Identification of specific relevant power grid event types: Semi-supervised ML methods developed in the project can adequately employ not only the relatively scarce labeled data but also the large amount of available unlabeled data to train models for detection of specific event types. Such methods enable the application of trained models for the detection of events in a population of PMUs much larger than that associated to the labeled events. Support in data labeling / label validation: Labels are critical for training of models for identification of specific types of events. However, labeling large amounts of data is a manual and tedious process. This means that such process is error prone and is not scalable. Methods developed in the project, based on ensembles of clustering models, have been successfully employed for turning manual labeling into a scalable process. Accurate identification of specific relevant events can provide the operators with immediate situational awareness that could otherwise require hours or days of analysis from domain experts. We envision that such methods could be initially employed in support of post-mortem analysis of events and, as confidence is gained, they could be employed for online/real-time support, providing, among other benefits, insights for avoiding major events which could happen due to a combination of smaller ones. On the longer term, related methods could potentially be employed to improve protection and control.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Single Channel Infrasound Detection Using Machine Learning

Infrasound, low frequency sound less than 20 Hz, is generated by both natural and anthropogenic sources. Infrasound sensors measure pressure fluctuations only in the vertical plane and are single channel. However, the most robust infrasound signal detection methods rely on stations with multiple sensors (arrays), despite the fact that these are sparse. Automated methods developed for seismic data, such as short-term average to long-term average ratio (STA/LTA), often have a high false alarm rate when applied to infrasound data. Leveraging single channel infrasound stations has the potential to decrease signal detection limits, though this cannot be done without a reliable detection method. Therefore, this report presents initial results using (1) a convolutional neural network (CNN) to detect infrasound signals and (2) unsupervised learning to gain insight into source type.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Topological and magnetic properties of the interacting Bernevig-Hughes-Zhang model

We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems with strong correlations using DMRG, substantiated by an unsupervised machine learning methodology that analyzes the orbital structure of the real-space edges. Including the full multi-orbital Hubbard interaction term, we construct a phase diagram as a function of a gap parameter (m) and the Hubbard interaction strength (U) via exact DMRG simulations on N×4 cylinders. Our analysis confirms that the topological phase persists in the presence of interactions, consistent with previous studies, but it also reveals an intriguing phase transition from a paramagnetic to a stripey antiferromagnetic topological insulator. The combination of the magnetic structure factor, strength of magnetic moments, and the orbitally resolved density, provides real-space information on both topology and magnetism in a strongly correlated system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nondestructive Damage Detection of Concrete With Alkali-Silica Reactions Using Coda Wave and Anomaly Detection

An anomaly detection model for early damage detection for concrete structures undergoing alkali-silica reaction (ASR) is presented. It is difficult to detect ASR initiation and early damage without a reference expansion measurement. Coda waves, or the multiply scattered portion of ultrasonic waves, have been found to be indicative of small changes in complex material such as concrete. The relationship between concrete damage and relative velocity change and decorrelation of coda waves has been studied, but a generalized model which detects when damage occurs in a concrete structure is still lacking. The presented method uses features extracted from coda waves to detect early damage in concrete structures. The model uses unsupervised learning and only requires data from undamaged structures for training. During the training process, the reconstruction error of the training data is minimized. When the data collected from damaged concrete structures is used as an input of the model, it returns high reconstruction errors that indicate the occurrence of damage in the structures. The performance of the model is validated using experimental studies and has been shown to generalize across two different ASR specimens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Data-Driven Smoothers for Extreme-Scale Computing

Patch-based relaxation refers to a family of methods for solving linear systems which partitions the matrix into smaller pieces often corresponding to groups of adjacent degrees of freedom residing within patches of the computational domain. The two most common families of patch-based methods are block-Jacobi and Schwarz methods, where the former typically corresponds to non-overlapping domains and the later implies some overlap. We focus on cases where each patch consists of the degrees of freedom on a finite element method mesh cell. Patch methods often capture complex local physics much more effectively than simpler point-smoothers such as Jacobi; however, forming, inverting, and applying each patch can be prohibitively expensive in terms of both storage and computation time. To this end, we propose several approaches for performing analysis on these patches and constructing a reduced representation. The compression techniques rely on either matrix norm comparisons or unsupervised learning via a clustering approach. We illustrate how it is frequently possible to retain/factor less than 5% of all patches and still develop a method that converges only a little slower than when all patches are stored/factored.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Structures via Reasoning - Applying AI to Cryo Electron Microscopy to Reveal Structural Variability

There have been breakthroughs of latest cryo electron microscopy (cryo-EM) data analysis algorithms to classify cryo-EM image data. However, most of these cryo-EM reconstruction methods have focused on classifying distinctly different biomolecule structures. Here, we present our approaches of deep learning to differentiate homologous structures that are distinguishable only with inner morphological differences. We succeeded supervised classification of these subtly different homologues. However, we could not differentiate them with unsupervised methods. Here we discuss what further approaches are likely needed for successful unsupervised classification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Distinguishing isotropic and anisotropic signals for X-ray total scattering using machine learning

Understanding structure–property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid- and long-range structure. While X-ray PDF has been adapted for thin films on amorphous substrates, measurements on single-crystal substrates are necessary to accurately determine structure origins for some thin film materials, especially those for which the substrate changes the accessible structure and properties. However, when measuring films on single-crystal substrates, high-intensity anisotropic Bragg spots saturate 2D detector images, overshadowing the thin films' isotropic scattering signal. This renders previous data processing methods for films on amorphous substrates unsuitable for films on single-crystal substrates. To address this measurement need, we developed IsoDAT2D, an innovative data processing approach using unsupervised machine learning algorithms. The program combines dimensionality reduction and clustering algorithms to separate thin film and single-crystal substrate X-ray scattering signals. We use SimDAT2D , a program we developed to generate simulated thin film data, to validate IsoDAT2D . Here we also use IsoDAT2D to isolate X-ray total scattering signal from a thin film on a single-crystal substrate. The resulting PDF data are compared with similar data processed using previous methods, especially substrate subtraction for single-crystal and amorphous substrates. PDF data from IsoDAT2D -identified X-ray total scattering data are significantly better than from single-crystal substrate subtraction, but not as reliable as PDF data from amorphous substrate subtraction. With IsoDAT2D , there are new opportunities to expand PDF to a wider variety of thin films, including those on single-crystal substrates, with which new structure–property relationships can be elucidated to enable fundamental understanding and technological advances.

36 MATERIALS SCIENCE↗