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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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102 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Decode the Workload: Training Deep Learning Models for Efficient Compute Cluster Representation

Monitoring the status of a high throughput computing cluster running computationally intensive production jobs is a crucial yet challenging system administration task due to the complexity of such systems. To this end, we train autoencoders using the Linux kernel CPU metrics of the cluster. Additionally, we explore assisting these models with graph neural networks to share information across threads within a compute node. The models are compared in terms of their ability to: 1) Produce a compressed latent representation that captures the salient features of the input, 2) Detect anomalous activity, and 3) Make distinction between different kinds of jobs run at Jefferson Lab. The goal is to have a robust encoder whose compressed embeddings are used for several downstream tasks. We extend this study further by deploying these models in a human-in-the-loop production-based setting for the anomaly detection task and discuss the associated implementation aspects such as continual learning and the criterion to generate alarms. This study represents a first step in the endeavor towards building self-supervised large-scale foundation models for computing centers.

Mohammed, Ahmed↗
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 OSTI2026

A Semi-Supervised Learning Method for the Identification of Bad Exposures in Large Imaging Surveys

As the data volume of astronomical imaging surveys rapidly increases, traditional methods for image anomaly detection, such as visual inspection by human experts, are becoming impractical. We introduce a machine-learning-based approach to detect poor-quality exposures in large imaging surveys, with a focus on the DECam Legacy Survey (DECaLS) in regions of low extinction (i.e., E ( B − V ) < 0.04 ). Our semi-supervised pipeline integrates a vision transformer (ViT), trained via self-supervised learning (SSL), with a k-Nearest Neighbor (kNN) classifier. We train and validate our pipeline using a small set of labeled exposures observed by surveys with the Dark Energy Camera (DECam). A clustering-space analysis of where our pipeline places images labeled in good and bad categories suggests that our approach can efficiently and accurately determine the quality of exposures. Applied to new imaging being reduced for DECaLS Data Release 11, our pipeline identifies 780 problematic exposures, which we subsequently verify through visual inspection. Being highly efficient and adaptable, our method offers a scalable solution for quality control in other large imaging surveys.

Luo, Yufeng (ORCID:0000000246230683)↗
DOE OSTI2020

Deep anomaly detection for industrial systems: a case study

We explore the use of deep neural networks for anomaly detection of industrial systems where the data are multivariate time series measurements. We formulate the problem as a self-supervised learning where data under normal operation are used to train a deep neural network autoregressive model, i.e., use a window of time series data to predict future data values. The aim of such a model is to learn to represent the system dynamic behavior under normal conditions, while expect higher model vs. measurement discrepancies under faulty conditions. In real world applications, many control settings are discrete in nature. In this paper, vector embedding and joint losses are employed to deal with such situations. Both LSTM and CNN based deep neural network backbones are studied on the Secure Water Treatment (SWaT) testbed datasets. Also, Support Vector Data Description (SVDD) method is adapted to such anomaly detection settings with deep neural networks. Evaluation methods and results are discussed based on the SWaT dataset along with potential pitfalls.

anomaly detection, deep neural network↗
DOE OSTI2020

On Neural Architectures for Astronomical Time-series Classification with Application to Variable Stars

Despite the utility of neural networks (NNs) for astronomical time-series classification, the proliferation of learning architectures applied to diverse data sets has thus far hampered a direct intercomparison of different approaches. Here we perform the first comprehensive study of variants of NN-based learning and inference for astronomical time series, aiming to provide the community with an overview on relative performance and, hopefully, a set of best-in-class choices for practical implementations. In both supervised and self-supervised contexts, we study the effects of different time-series-compatible layer choices, namely the dilated temporal convolutional neural network (dTCNs), long-short term memory NNs, gated recurrent units and temporal convolutional NNs (tCNNs). Additionally, we also study the efficacy and performance of encoder-decoder (i.e., autoencoder) networks compared to direct classification networks, different pathways to include auxiliary (non-time-series) metadata, and different approaches to incorporate multi-passband data (i.e., multiple time series per source). Performance—applied to a sample of 17,604 variable stars (VSs) from the MAssive Compact Halo Objects (MACHO) survey across 10 imbalanced classes—is measured in training convergence time, classification accuracy, reconstruction error, and generated latent variables. We find that networks with recurrent NNs generally outperform dTCNs and, in many scenarios, yield to similar accuracy as tCNNs. In learning time and memory requirements, convolution-based layers perform better. We conclude by discussing the advantages and limitations of deep architectures for VS classification, with a particular eye toward next-generation surveys such as the Legacy Survey of Space and Time, the Roman Space Telescope, and Zwicky Transient Facility.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗
DOE OSTI2022

Procedure Parsing: A Method for Parsing Handwritten Documents into Computer-Based Procedures

The nuclear industry is heavily procedure driven, where almost everything has a step-by-step instruction that is expected to be followed in detail. Historically, these procedures were printed on paper copies. Recently, the industry transitioned towards electronic copies (i.e., PDFs on tablets). One major drive for this transition is the introduction of human error and loss of situation awareness when using paper copies. However, electronic copies of documents inherently have the same error traps as their paper cousins. Therefore, there is an increased interest in a way to utilize the information in the step-by-step guidance, but to present it in a dynamic manner that guides the user and adapts to any encountered conditions. Researchers at Idaho National Laboratory propose a flexible, automated method based on document parsing and augmented by natural language processing (NLP) techniques, to address these shortcomings and capitalize on these recent advancements in machine learning. The proposed method provides a cost-effective solution for computer-assisted procedure parsing of hand-written control room procedures, originally authored in Word or PDF formats, into instructions that can be displayed as computer-based procedures (CBP) in a modern graphical user interface. The researchers devised, implemented and demonstrated the Operating Procedure Extender for Novel Systems (OPENS) method in 2020. The key to OPENS is to map the original procedure text into a context-free grammar, tying content to equipment, locations, and other steps, actions, etc. This formal grammar is then used to isolate and define keywords and actions verbs, such as “measure” or “evaluate” and tie them to specific equipment referenced within that step or located in other steps, substeps, actions, subactions and tables throughout the procedure. OPENS generates an abstract syntax tree from the document which it uses to store a copy of this information in the open-standard, machine-readable and human-readable file formats XML and JSON. The XML is useful to preserve the relational aspects of the procedure for referencing tables and branching information so the user can be directed to the next appropriate active step based on the values entered for that step and previous steps. The JSON is useful for storing and exchanging data objects used to track responses to previous steps and state changes in simulated environments. In future iterations, these formats can also be used for storing more detailed information about input during plant operation or simulation. The techniques the researcher developed could further be improved by integration of recent advancements in machine learning. NLP methods could standardize documents, correct for grammatical error, and provide automated semantic validation. The researcher expects that self-supervised techniques applied to collections of natural language instructions could strengthen the model with broader context. All these methods together give us a practical way to automatically extract protocols from documents and user interactions, empowering researchers, procedure writers and nuclear operators while moving the industry forward.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

An Agenda for Multimodal Foundation Models for Earth Observation

Archives of remote sensing (RS) data are increasing swiftly as new sensing modalities with enhanced spatiotemporal resolution become operational. While promising new breakthroughs, the sheer volume of RS archives stretches the limits of human analysts and existing AI tools, as most models are: i) limited to single data modalities; ii) task-specific; iii) heavily reliant on labeled data. The emerging Foundation Models (FMs) have the potential to address these limitations. Trained on vast unlabeled datasets through self-supervised learning, FMs enable generic feature extraction that facilitate specialization to a wide variety of downstream tasks. This paper describes a vision towards an FM for multimodal Earth Observation data (FM4EO), discussing key building blocks and open challenges. We put particular emphasis on multimodal reasoning, a topic underexplored in EO. Our ultimate goal is a practical path toward FM4EO with capacity to unlock breakthroughs in few-shot learning scenarios, multimodal geographic knowledge integration, synthesis, and hypothesis generation.

Ambrozio Dias, Philipe↗
DOE OSTI2024

Evaluating the Use of Foundational Chemical Language Models in Multimodal Graph Fusion

Rapid and accurate prediction of the physicochemical properties of molecules given their structures remains a key challenge in cheminformatics. Machine learning approaches offer high-throughput options, but the optimality of inductive biases and data representations are up for debate. For example, BERT-based masked language models (MLMs) can be trained in a self-supervised way on hundreds of millions to billions of readily available SMILES strings. Another option is graph neural networks (GNNs), which can operate directly on molecular structures. Yet, generating accurate molecular geometry is computationally expensive, leading to a relative scarcity in data compared to SMILES strings. It is attractive to combine these two paradigms by pre-training an LM on a large corpus of SMILES strings and embedding these representation into a geometric graph neural network. Despite the promise of such an approach, and contrary to previous studies, we find mixed results with the combination of the LMs and GNNs on several molecule datasets. In particular, we found evidence for improvement on the FreeSolv and QM7 benchmarks, but degraded performance on the ESOL, LIPO and QM9 datasets compared to a GNN baseline.

Francel, Collin [University of Alabama]↗
DOE OSTI2025

RINO: Renormalization Group Invariance with No Labels

A common challenge with supervised machine learning (ML) in high energy physics (HEP) is the reliance on simulations for labeled data, which can often mismodel the underlying collision or detector response. To help mitigate this problem of domain shift, we propose RINO (Renormalization Group Invariance with No Labels), a self-supervised learning approach that can instead pretrain models directly on collision data, learning embeddings invariant to renormalization group flow scales. In this work, we pretrain a transformer-based model on jets originating from quantum chromodynamic (QCD) interactions from the JetClass dataset, emulating real QCD-dominated experimental data, and then finetune on the JetNet dataset -- emulating simulations -- for the task of identifying jets originating from top quark decays. RINO demonstrates improved generalization from the JetNet training data to JetClass data compared to supervised training on JetNet from scratch, demonstrating the potential for RINO pretraining on real collision data followed by fine-tuning on small, high-quality MC datasets, to improve the robustness of ML models in HEP.

Hao, Zichun [Caltech] (ORCID:0000000256244907)↗
DOE OSTI2025

An Evaluation of Representation Learning Methods in Particle Physics Foundation Models

We present a systematic evaluation of representation learning objectives for particle physics within a unified framework. Our study employs a shared transformer-based particle-cloud encoder with standardized preprocessing, matched sampling, and a consistent evaluation protocol on a jet classification dataset. We compare contrastive (supervised and self-supervised), masked particle modeling, and generative reconstruction objectives under a common training regimen. In addition, we introduce targeted supervised architectural modifications that achieve state-of-the-art performance on benchmark evaluations. This controlled comparison isolates the contributions of the learning objective, highlights their respective strengths and limitations, and provides reproducible baselines. We position this work as a reference point for the future development of foundation models in particle physics, enabling more transparent and robust progress across the community.

Chen, Michael [Caltech]↗
DOE OSTI2021

Deep Analysis Net with Causal Embedding for Coal-fired Power Plant Fault Detection and Diagnosis (DANCE4CFDD)

Fault detection and diagnosis is critical to power plant operation to ensure attaining high reliability while reducing operation cost. As more renewable power is introduced to the power grid, traditional fossil power plants take on the extra burden of excessive load cycling to compensate the generation variability from renewable power. Such load cycling will pose more reliability challenges to power plant operation. There are a number of challenges faced by today’s asset health management system in coal- fired (or gas) power plants: 1) high-dimensional nonlinear interaction among multiple time series measurements; 2) high measurement variance induced by operational conditions/modes; 3) variation among asset types and plant configurations; and 4) a small number of faulty events to learn from. To cope with these challenges, today’s fielded asset health management systems rely heavily on manual efforts from domain experts and hand-crafted features or rules based on domain knowledge. Despite its role in plant reliability, such a practice is costly and hinders its scalability and sustainability, particularly when a plant undergoes modifications. The objective of this project is to develop a novel end-to-end AI learning system that is trainable (i.e., the AI representation of a complex system behavior can be directly learned from properly labeled data) for accurate fault detection and root cause analysis. The ability to create a fault detection model directly from time series could alleviate the efforts associated with today’s asset management solution development. In the course of this project, we have achieved the following: Created an AI model development environment incorporating state-of-the-art neural network architectures for rapid model development and evaluation; Developed novel learning strategies for training of fault detection model; Developed special-purpose neural network architecture embedded with variable association graph aiming for better interpretability; Developed a learning strategy to leverage a small number of faulty events for enhanced fault detection capability; Conducted detailed experimental study based on public benchmark datasets and demonstrated the effectiveness of the proposed solution; and Validated the developed system with data from both a coal-fired plant boiler dynamic simulation model and real-world coal-fired power plant covering multiple asset and fault types. Overall, the project attained a technology readiness level of TRL 5 from TRL 2 at the beginning of the project.

20 FOSSIL-FUELED POWER PLANTS↗