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At least 487 records · Page 27

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Highly sensitive 2D X-ray absorption spectroscopy via physics informed machine learning

Abstract Improving the spatial and spectral resolution of 2D X-ray near-edge absorption structure (XANES) has been a decade-long pursuit to probe local chemical reactions at the nanoscale. However, the poor signal-to-noise ratio in the measured images poses significant challenges in quantitative analysis, especially when the element of interest is at a low concentration. In this work, we developed a post-imaging processing method using deep neural network to reliably improve the signal-to-noise ratio in the XANES images. The proposed neural network model could be trained to adapt to new datasets by incorporating the physical features inherent in the latent space of the XANES images and self-supervised to detect new features in the images and achieve self-consistency. Two examples are presented in this work to illustrate the model’s robustness in determining the valence states of Ni and Co in the LiNi x Mn y Co 1-x-y O 2 systems with high confidence.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Joint Modeling of Quasar Variability and Accretion Disk Reprocessing Using Latent Stochastic Differential Equations

Quasars are bright active galactic nuclei powered by the accretion of matter around supermassive black holes at the center of galaxies. Their stochastic brightness variability depends on the physical properties of the accretion disk and black hole. The upcoming Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to observe tens of millions of quasars, so there is a need for efficient techniques like machine learning that can handle the large volume of data. Quasar variability is believed to be driven by an X-ray corona, which is reprocessed by the accretion disk and emitted as UV/optical variability. We are the first to introduce an auto-differentiable simulation of the accretion disk and reprocessing. We use the simulation as a direct component of our neural network to jointly model the driving variability and reprocessing, trained with supervised learning on simulated LSST-like 10 yr quasar light curves. We encode the light curves using a transformer encoder, and the driving variability is reconstructed using latent stochastic differential equations, a physically motivated generative deep learning method that can model continuous-time stochastic dynamics. By embedding the physical processes of the driving signal and reprocessing into our network, we achieve a model that is more robust and interpretable. We demonstrate that our model outperforms a Gaussian process regression baseline and can infer accretion disk parameters and time delays between wave bands, even for out-of-distribution driving signals. Our approach provides a powerful framework that can be adapted to solve other inverse problems in multivariate time series.

Fagin, Joshua [City Univ. of New York (CUNY), NY (↗

NASA NTRS2007

Automated Recognition of 3D Features in GPIR Images

A method of automated recognition of three-dimensional (3D) features in images generated by ground-penetrating imaging radar (GPIR) is undergoing development. GPIR 3D images can be analyzed to detect and identify such subsurface features as pipes and other utility conduits. Until now, much of the analysis of GPIR images has been performed manually by expert operators who must visually identify and track each feature. The present method is intended to satisfy a need for more efficient and accurate analysis by means of algorithms that can automatically identify and track subsurface features, with minimal supervision by human operators. In this method, data from multiple sources (for example, data on different features extracted by different algorithms) are fused together for identifying subsurface objects. The algorithms of this method can be classified in several different ways. In one classification, the algorithms fall into three classes: (1) image-processing algorithms, (2) feature- extraction algorithms, and (3) a multiaxis data-fusion/pattern-recognition algorithm that includes a combination of machine-learning, pattern-recognition, and object-linking algorithms. The image-processing class includes preprocessing algorithms for reducing noise and enhancing target features for pattern recognition. The feature-extraction algorithms operate on preprocessed data to extract such specific features in images as two-dimensional (2D) slices of a pipe. Then the multiaxis data-fusion/ pattern-recognition algorithm identifies, classifies, and reconstructs 3D objects from the extracted features. In this process, multiple 2D features extracted by use of different algorithms and representing views along different directions are used to identify and reconstruct 3D objects. In object linking, which is an essential part of this process, features identified in successive 2D slices and located within a threshold radius of identical features in adjacent slices are linked in a directed-graph data structure. Relative to past approaches, this multiaxis approach offers the advantages of more reliable detections, better discrimination of objects, and provision of redundant information, which can be helpful in filling gaps in feature recognition by one of the component algorithms. The image-processing class also includes postprocessing algorithms that enhance identified features to prepare them for further scrutiny by human analysts (see figure). Enhancement of images as a postprocessing step is a significant departure from traditional practice, in which enhancement of images is a preprocessing step.

Park, Han↗

DOE OSTI2021

Uranium Oxide Synthetic Pathway Discernment through Unsupervised Morphological Analysis

We present a novel unsupervised machine learning method for quantitative representation of scanning electron micrographs and its applications and performance for nuclear forensic analysis of uranium ore concentrates. The method uses a vector quantizing variational autoencoder followed by a histogram operation to encode a micrograph into a single dimensional representation, called the latent vector. The method requires no extant labeling of the data and can be applied over large datasets of micrographs with minimal human interaction. The representations generated are broadly descriptive of each micrograph and the microstructure of the material imaged. In the case of uranium ore concentrate analysis, the representations were amenable to processing reagent and ore concentrate species classification with accuracy of 81:8%, which is competitive with state-of-the-art supervised networks. The representations were also used to classify previously unseen processing routes, were able to classify imaging parameters such as magnification (to 76:0% accuracy), were able to classify fine grained process parameters such as calcining temperature (to 74:4% accuracy), and their informatic properties indicate that they are generally descriptive of the image represented. This method can be applied across microstructure analysis fields to perform quantitative analysis without the need for labor intensive and possibly biased human analysis.

Scanning Electron Microscopy, Vector Quantizing Va↗

DOE OSTI2022

Long-time integration of parametric evolution equations with physics-informed DeepONets

Ordinary and partial differential equations (ODEs/PDEs) play a paramount role in analyzing and simulating complex dynamic processes across all corners of science and engineering. In recent years machine learning tools are aspiring to introduce new effective ways of simulating such equations, however existing approaches are not able to reliably return stable and accurate predictions across long temporal horizons. We aim to address this challenge by introducing an effective framework for learning evolution operators that map random initial conditions to associated ODE/PDE solutions within a short time interval. Such operators can be parametrized by deep neural networks that are trained in an entirely self-supervised manner without requiring one to generate any paired input-output observations. Global long-time predictions across a range of initial conditions can be then obtained by iteratively evaluating the trained model using each prediction as the initial condition for the next evaluation step. Here, this introduces a new approach to temporal domain decomposition that is shown to be effective in performing accurate long-time simulations for a wide range of parametric ODE and PDE systems, from wave propagation, to reaction-diffusion dynamics and stiff chemical kinetics, introducing a new way of rapidly emulating non-equilibrium processes in science and engineering.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Online LIBS–ML Framework for Dynamic Characterization of Heterogeneous Waste-Derived Gasification Feedstocks

LIBS−ML framework for real time feedstock characterization during continuous conveyor transport Heterogeneous waste derived feedstocks (e.g., waste coal, biomass and blends) introduce rapid variability in heating value and ash chemistry that affect gasifier operation, yet conventional laboratory characterization techniques are too slow to support proactive control. To address this gap, this study reports on an online, in situ, dynamic characterization framework that couple’s laser-induced breakdown spectroscopy (LIBS) with leakage safe machine learning (ML) regression to deliver real time, decision quality predictions of gasifier relevant properties. A controlled sample matrix spanning two different waste coals, two different biomasses, and engineered blends under two particle size conditions were constructed and benchmarked using standardized laboratory analyses for proximate/ultimate properties and ash composition. LIBS spectra were acquired dynamically as material flowed on a conveyor belt, using high energy 1064 nm laser ablation and shot averaging to improve repeatability and precision. Supervised regression models (multi layer perceptron (MLP) /artificial neural network (ANN), random forest (RF), and support vector regression (SVR)) and an optimized weighted ensemble were trained on emission line feature sets using nested cross validation with Bayesian hyperparameter tuning and validated against an independent hold out set. The proposed LIBS−ML workflow achieves near laboratory predictive fidelity across parametric targets (including higher heating value (HHV), ash content, fixed carbon, sulfur, major ash forming oxides, and initial deformation temperature (IDT)), with the weighted ensemble providing a robust default predictor under dynamic measurement conditions. These results demonstrate a practical pathway for real time feedstock characterization that can enable feedforward adjustments and more resilient gasifier operation for variable quality waste derived fuels.

Biomass↗

DOE OSTI2021

Data-Driven Strategies for Accelerated Materials Design

The ongoing revolution of the natural sciences by the advent of machine learning and artificial intelligence sparked significant interest in the material science community in recent years. The intrinsically high dimensionality of the space of realizable materials makes traditional approaches ineffective for large-scale explorations. Modern data science and machine learning tools developed for increasingly complicated problems are an attractive alternative. An imminent climate catastrophe calls for a clean energy transformation by overhauling current technologies within only several years of possible action available. Tackling this crisis requires the development of new materials at an unprecedented pace and scale. For example, organic photovoltaics have the potential to replace existing silicon-based materials to a large extent and open up new fields of application. In recent years, organic light-emitting diodes have emerged as state-of-the-art technology for digital screens and portable devices and are enabling new applications with flexible displays. Reticular frameworks allow the atom-precise synthesis of nanomaterials and promise to revolutionize the field by the potential to realize multifunctional nanoparticles with applications from gas storage, gas separation, and electrochemical energy storage to nanomedicine. In the recent decade, significant advances in all these fields have been facilitated by the comprehensive application of simulation and machine learning for property prediction, property optimization, and chemical space exploration enabled by considerable advances in computing power and algorithmic efficiency. In this Account, we review the most recent contributions of our group in this thriving field of machine learning for material science. We start with a summary of the most important material classes our group has been involved in, focusing on small molecules as organic electronic materials and crystalline materials. Specifically, we highlight the data-driven approaches we employed to speed up discovery and derive material design strategies. Subsequently, our focus lies on the data-driven methodologies our group has developed and employed, elaborating on high-throughput virtual screening, inverse molecular design, Bayesian optimization, and supervised learning. We discuss the general ideas, their working principles, and their use cases with examples of successful implementations in data-driven material discovery and design efforts. Furthermore, we elaborate on potential pitfalls and remaining challenges of these methods. Finally, we provide a brief outlook for the field as we foresee increasing adaptation and implementation of large scale data-driven approaches in material discovery and design campaigns.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Predicting Adverse Events and their Precursors in Aviation Using Multi-Class Multiple-Instance Learning

In recent years, there has been a rapid growth in the application of machine learning techniques that leverage aviation data collected from commercial airline operations to improve safety. Anomaly detection and predictive maintenance have been the main targets for machine learning applications. However, this paper focuses on the identification of precursors, which is a relatively newer application. Precursors are events correlated with adverse events that happen prior to the adverse event itself. Therefore, precursor mining provides many benefits including understanding the reasons behind a safety incident and the ability to identify signatures, which can be tracked throughout a flight to alert the operators of an potential upcoming adverse event. This work proposes using the multiple-instance learning (MIL) framework, a weakly supervised learning task, combined with a carefully designed Multi-Head Convolutional Neural Networks-Recurrent Neural Networks (MHCNN-RNN) architecture to predict different type of adverse events for any given flights and identify their precursors with little to no post-processing.Results obtained show that the MHCNN-RNN is able to accurately forecast high speed and high path angle events during the approach, and that it is also capable of determining the aircraft’s parameters that are correlated to these events. These parameters can be considered precursors to the events.

multiple instance learning↗

DOE OSTI2023

Internship Final Report on the unsupervised learning sensor fusion (ULSF) approach

This paper describes a summer internship project undertaken at Sandia National Labs (SNL), both current status and future work. The project was to explore various machine learning approaches for use on turbulent flow data. Specifically, unsupervised classification of turbulent flow data was explored. First, the usage of models in this field is discussed, and several issues in the common usage of the models are identified. Solutions to these issues are then proposed, in the form of a Bayesian filtering approach which probabilistically incorporates multiple sources of data to improve confidence in a result. Several types of sensors are suggested for this method, the incorporation of which range from semi-supervised learning approaches to fully unsupervised. These approaches are then tested on several turbulent flow cases.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Emerging anomaly detection techniques for electronic health records: A survey

Background Anomaly detection in electronic health records (EHRs) is a cornerstone of biomedical informatics, with direct implications for patient safety, clinical decision-making, and the prevention of healthcare fraud. Once guided primarily by simple rule-based methods, the field has advanced rapidly, driven by increased computing power, richer and more detailed health data, and the rise of machine learning and deep learning techniques. The objective of this paper is to provide a comprehensive overview of modern approaches to detecting anomalies in EHRs, outlining their strengths, limitations, and relevance to key healthcare challenges. We review traditional statistical methods alongside newer ML- and DL-based strategies and hybrid models, with particular attention to how these techniques support transparency and build clinical trust. Methods This paper presents a thorough and critical survey through systematic review (PRISMA-based) of the latest anomaly detection strategies in time-sequence data domains within electronic health record systems. Results We explore a broad spectrum of methodologies, including statistical models, supervised and unsupervised learning approaches, hybrid frameworks, and state-of-the-art ML-based techniques that collectively advance the precision and scalability of detecting anomalies in complex clinical datasets. In addition to mapping current capabilities, we address the enduring challenges that hinder widespread implementation and provide a forward-looking perspective on the future of anomaly detection in the data-rich landscape of modern healthcare. Summary The advancement in AI-based approaches is reported along with the basic principles of the individual approaches and their applicability. The increased availability of high-quality data, advancements in DL approaches, and enhanced computation power are leading to more frequent adaptation of DL-based approaches. Emerging DL-based approaches that have been adapted in other domains or recently applied in the EHR domain are also discussed in detail. Although DL-based approaches can improve model predictions by incorporating comorbidities, their application is limited in low-frequency data domains (e.g., when the total available data remains in the single digits). Therefore, the user must carefully consider the application based on data availability.

Anomaly detection↗

DOE OSTI2024

Rapid detection of rare events from in situ X-ray diffraction data using machine learning

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli such as thermo-mechanical loading to take snapshots of the evolving microstructure and attributes over time. However, the extreme data volumes and the high costs of traditional data acquisition and reduction approaches pose a barrier to quickly extracting actionable insights and improving the temporal resolution of these snapshots. This article presents a fully automated technique capable of rapidly detecting the onset of plasticity in high-energy X-ray microscopy data. The technique is computationally faster by at least 50 times than the traditional approaches and works for data sets that are up to nine times sparser than a full data set. This new technique leverages self-supervised image representation learning and clustering to transform massive data sets into compact, semantic-rich representations of visually salient characteristics ( e.g. peak shapes). These characteristics can rapidly indicate anomalous events, such as changes in diffraction peak shapes. It is anticipated that this technique will provide just-in-time actionable information to drive smarter experiments that effectively deploy multi-modal X-ray diffraction methods spanning many decades of length scales.

Zheng, Weijian↗

DOE OSTI2022

Polymers in Deep Eutectic Solvents

The project investigated the behavior of polymers in ionic liquids such as deep eutectic solvents using an array of techniques. These included the development of atomistic force fields, coarse graining these force fields to the united atom level, large scale molecular dynamics (MD) simulations using new thermostat algorithms, and machine learning (ML) methods for the phase behavior. The project demonstrated the feasibility and accuracy of first principles force fields for ionic liquids, deep-eutectic solvents, and urea-water mixtures. A novel hierarchical coarse graining method was then used to develop accurate and efficient united-atom models, using which microsecond simulations were performed for polymers in ionic liquids. These simulations were in quantitative agreement with experiment, thus resolving previous controversies. Methods were also developed to obtain the potential of mean force between complex ions in solution. Finally, supervised ML methods were developed for the phase behavior of polymers in ionic liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Breaking the barrier of human-annotated training data for machine learning-aided plant research using aerial imagery

Machine learning (ML) can accelerate biological research. However, the adoption of such tools to facilitate phenotyping based on sensor data has been limited by (i) the need for a large amount of human-annotated training data for each context in which the tool is used and (ii) phenotypes varying across contexts defined in terms of genetics and environment. This is a major bottleneck because acquiring training data is generally costly and time-consuming. This study demonstrates how a ML approach can address these challenges by minimizing the amount of human supervision needed for tool building. A case study was performed to compare ML approaches that examine images collected by an uncrewed aerial vehicle to determine the presence/absence of panicles (i.e. “heading”) across thousands of field plots containing genetically diverse breeding populations of 2 Miscanthus species. Automated analysis of aerial imagery enabled the identification of heading approximately 9 times faster than in-field visual inspection by humans. Leveraging an Efficiently Supervised Generative Adversarial Network (ESGAN) learning strategy reduced the requirement for human-annotated data by 1 to 2 orders of magnitude compared to traditional, fully supervised learning approaches. The ESGAN model learned the salient features of the data set by using thousands of unlabeled images to inform the discriminative ability of a classifier so that it required minimal human-labeled training data. This method can accelerate the phenotyping of heading date as a measure of flowering time in Miscanthus across diverse contexts (e.g. in multistate trials) and opens avenues to promote the broad adoption of ML tools.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

pixelvar79/ESGAN-Flowering-Detection-paper

Varela, Sebastian↗

DOE OSTI2023

LDRD 22A1059-068FP Tailoring the Properties of Multi-Phase Materials Through the Use of Correlative Microscopy and Machine Learning - Poster

High strength alloys with good ductility, hardness, and toughness are needed to meet stringent design requirements for extreme environments. One complication in this pursuit is the evidence that metals rarely exhibit both high strength and good fracture toughness as the underlying mechanisms work in opposition. An exception to this behavior is found in multiphase alloys that form complex microstructures of mixed phases with variable grain sizes and shapes that provide increased fracture toughness by the arrangement of their constituent elements. We propose to explore this phenomenon using state-of-the-art machine learning (ML) techniques in a new and novel manner to identify and correlate the critical microstructural features in a Titanium-10Vanadium-2Iron-3Aluminum (Ti-10V-2Fe-3Al) alloy that is reported to exhibit high strength and fracture toughness. Additionally, we will employ multiple, complementary characterization techniques such as optical microscopy, electron backscatter diffraction (EBSD), energy dispersive spectroscopy (EDS) and scanning electron microscopy to provide multi-layer, quantitative ground truth measures of the microstructures. This data will be used to train a Convolutional Neural Network (CNN) in a semi-supervised environment to identify key microstructural features such as ? platelet dimensions and locations and ?/? phase boundaries and correlate those features with the strength and toughness. Here the ? and ? nomenclature refers to hexagonal close pack (hcp) and body center cubic (bcc) crystal structures, respectively. Previous work has focused on popular alloys and typically used one characterization technique. This research is focused on a promising titanium alloy, uses multiple complimentary characterization tools to provide precise microstructural information and correlates to improved fracture toughness. The resulting ML tool can be trained for additional microstructural features, different alloy(s), and or target mechanical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Unsupervised domain adaptation for radioisotope identification in gamma spectroscopy

Training machine learning models for radioisotope identification using gamma spectroscopy remains an elusive challenge for many practical applications, largely stemming from the difficulty of acquiring and labeling large, diverse experimental datasets. Simulations can mitigate this challenge, but the accuracy of models trained on simulated data can deteriorate substantially when deployed to an out-of-distribution operational environment. In this study, we demonstrate that unsupervised domain adaptation (UDA) can improve the ability of a model trained on synthetic data to generalize to a new testing domain, provided unlabeled data from the target domain are available. Conventional supervised techniques are unable to utilize this data because the absence of isotope labels precludes defining a supervised classification loss. Instead, we first pretrain a spectral classifier using labeled synthetic data and subsequently leverage unlabeled target data to align the learned feature representations between the source and target domains. We compare a range of different UDA techniques, finding that minimizing the maximum mean discrepancy (MMD) between source and target feature vectors yields the most consistent improvement to testing scores. For instance, using a custom transformer-based neural network, we achieved a testing accuracy of $0.904 \pm 0.022$ on an experimental LaBr test set after performing unsupervised feature alignment via MMD minimization, compared to $0.754 \pm 0.014$ before alignment. Overall, our results highlight the potential of using UDA to adapt a radioisotope classifier trained on synthetic data for real-world deployment.

Lalor, Peter W.↗

DOE OSTI2022

Inter-Domain Fusion for Enhanced Intrusion Detection in Power Systems: An Evidence Theoretic and Meta-Heuristic Approach

False alerts due to misconfigured or compromised intrusion detection systems (IDS) in industrial control system (ICS) networks can lead to severe economic and operational damage. However, research using deep learning to reduce false alerts often requires the physical and cyber sensor data to be trustworthy. Implicit trust is a major problem for artificial intelligence or machine learning (AI/ML) in cyber-physical system (CPS) security, because when these solutions are most urgently needed is also when they are most at risk (e.g., during an attack). To address this, the Inter-Domain Evidence theoretic Approach for Inference (IDEA-I) is proposed that reframes the detection problem as how to make good decisions given uncertainty. Specifically, an evidence theoretic approach leveraging Dempster–Shafer (DS) combination rules and their variants is proposed for reducing false alerts. A multi-hypothesis mass function model is designed that leverages probability scores obtained from supervised-learning classifiers. Using this model, a location-cum-domain-based fusion framework is proposed to evaluate the detector’s performance using disjunctive, conjunctive, and cautious conjunctive rules. The approach is demonstrated in a cyber-physical power system testbed, and the classifiers are trained with datasets from Man-In-The-Middle attack emulation in a large-scale synthetic electric grid. For evaluating the performance, we consider plausibility, belief, pignistic, and general Bayesian theorem-based metrics as decision functions. To improve the performance, a multi-objective-based genetic algorithm is proposed for feature selection considering the decision metrics as the fitness function. Finally, we present a software application to evaluate the DS fusion approaches with different parameters and architectures.

42 ENGINEERING↗

DOE OSTI2020

Hazard Contribution Modes of Machine Learning Components

Amongst the essential steps to be taken towards developing and deploying safe systems with embedded learning-enabled components (LECs)—i.e., software components that use machine learning (ML)—are to analyze and understand the contribution of the constituent LECs to safety, and to assure that those contributions have been appropriately managed. This paper addresses both steps by, first, introducing the otion of hazard contribution modes (HCMs)—a categorization of the ways in which the ML elements of LECs can contribute to hazardous system states; and, second, describing how argumentation patterns can capture the reasoning that can be used to assure HCM mitigation. Our framework is generic in the sense that the categories of HCMs developed i) can admit different learning schemes, i.e., supervised, unsupervised, and reinforcement learning, and ii) are not dependent on the type of system in which the LECs are embedded, i.e., both cyber and cyber-physical systems. One of the goals of this work is to serve a starting point for systematizing LEC safety analysis towards eventually automating it in a tool.

Smith, Colin↗