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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Structure-aware Initialization via Numerical Continuation and Informed Priors

Scientific machine learning (SciML) often operates in ill-conditioned, weakly identifiable regimes due to limited data or indirect observations. In such settings, optimization and inference are highly sensitive to the starting point, making initialization--often under-reported--a consequential degree of freedom. Random initialization is not a neutral default as it induces an implicit prior over candidate solutions and can systematically bias the result, producing large run-to-run variability. Here, we formalize this view by treating initialization as a hidden confounder in SciML and develop a unifying theory for structure-aware initialization via numerical continuation, constructing warm starts from related problem instances. Across representative tasks, including physics-informed neural networks, maximum likelihood estimation, and variational inference, warm starts have been shown to consistently reduce optimization effort and improve reliability.

Data integrity↗
DOE OSTI2024

Climate-invariant machine learning

Projecting climate change is a generalization problem: We extrapolate the recent past using physical models across past, present, and future climates. Current climate models require representations of processes that occur at scales smaller than model grid size, which have been the main source of model projection uncertainty. Recent machine learning (ML) algorithms hold promise to improve such process representations but tend to extrapolate poorly to climate regimes that they were not trained on. To get the best of the physical and statistical worlds, we propose a framework, termed “climate-invariant” ML, incorporating knowledge of climate processes into ML algorithms, and show that it can maintain high offline accuracy across a wide range of climate conditions and configurations in three distinct atmospheric models. Our results suggest that explicitly incorporating physical knowledge into data-driven models of Earth system processes can improve their consistency, data efficiency, and generalizability across climate regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Digital Analytics, Causal Knowledge Acquisition and Reasoning for Technical Language Processing

Complex engineering systems such as nuclear power plants (NPPs) generate and collect large amounts of equipment reliability (ER) data elements that contain information on the status of components, assets, and systems. Some of this information is textual in form and can be found in documents such as incident reports (IRs) and work orders (WOs). Analyses of textual data in current NPPs-using natural language processing (NLP) methods-have been expanded over the last decade, and it is only recently that the true potential of such analyses has emerged. So far, applications of NLP methods have mostly been limited to classification and prediction, the goal being to identify the nature of the textual element (e.g., safety or non-safety related). Here, we target a more complex problem: automatically extracting knowledge from a textual element in order to assist system engineers in conducting system health assessments. Knowledge extraction is a very broad concept, and its definition may vary depending on the application context. Our methods are a blend of both rule-based and machine learning (ML) algorithms. For our purposes, knowledge extraction means identifying the systems or assets mentioned in a given textual element, as well as the type of event described (e.g., component failure or maintenance activity). In addition, we want to capture details such as measured quantities and the temporal/cause-effect relations between events. In this tool, we also demonstrate how textual data elements are preprocessed in order to handle typos, acronyms, and abbreviations. One main feature of these methods is that they are not based solely on data, but are in fact model-based. In other words, they also rely on MBSE models that are designed to capture-from a functional point of view-the architecture of the systems/assets under consideration. The main purpose of such models is to digitally emulate system engineers' knowledge of system and asset architecture and to identify dependencies among systems, assets, and components. Provided these models, analyses of textual and numeric ER data can be performed by first identifying the OPM model elements to which the ER data elements are referring. The relationships between ER data elements are then identified by checking for any temporal or logical dependencies.

Mandelli, Diego [Idaho National Laboratory (INL), ↗
DOE OSTI2024

Dispatch Optimization Variable Engine

The Dispatch Optimization Variable Engine (DOVE) is software tool written in python, developed at Idaho National Laboratory (INL) that provides an easily accessible application-programming-interface (API) to performing resource dispatch optimization analysis for integrated energy system (IES) configurations. DOVE is an integral part of the Framework for Optimization of Resources and Economics (FORCE) software suite and is leveraged by codes such as the Holistic Energy Resource Optimization Network (HERON) and the Optimization of Real-Time Capacity Allocation (ORCA). The philosophy behind DOVE is to provide a modular software solution to IES planning and operation by utilizing state-of-the-art algorithms and machine learning. The goal is to accurately capture the dispatching behavior of a complex energy system given varying time-dependent signals for demand and commodity pricing.

McDowell, DylanJ. [Idaho National Laboratory (INL)↗
DOE OSTI2021

Explainable Artificial Intelligence in Endocrinological Medical Research

Artificial Intelligence (AI) has been a part of the medical community for decades in the form of Clinical Decision Support Systems (CDSS) to aide physicians in diagnosis and categorization of patients (1). Recent years have seen a shift from expert-derived models to the integration of machine learning (ML) algorithms to drive the output of these AI systems due to the ability of ML models to more accurately make predictions by exploiting higher dimensional and often complex data. In many cases ML models gain their advantage in accuracy by capture complex and often non-linear relationships between features being used to make the prediction. However, the hype and excitement around these methods are tempered by the clinical utility of often black-box solutions driven by skepticism of results that are difficult for practitioners to not only interpret but explain to their patients (1-3). This skepticism is not unfounded as multiple examples of black-box solutions identifying incidental correlates as the key predictors have highlighted the potential bias in a training set, or reward system, that a ML model may exploit; for example a model discerning wolves from huskies based on snow in the background rather than features of the dogs (1, 4, 5).

Endocrinological, artificial intelligence, diabete↗
DOE OSTI2025

PyCMG-based Simulation of Volumetric Concrete Microstructure

Concrete is a complex, heterogeneous material with a microstructure composed of aggregates, cement paste, and pores spanning multiple length scales. Understanding this microstructure is critical for advancing the performance, durability, and modeling of concrete-based systems. While experimental imaging such as X-ray computed tomography (XCT) provides valuable insights, generating large datasets with detailed ground truth annotations is both costly and labor-intensive due to challenges in segmenting similar phases, such as aggregates and cement paste, that often share similar attenuation properties. To address this, we developed a pipeline to simulate realistic 3D concrete microstructures using the open-source Python package PyCMG. This simulation effort focuses on generating high-fidelity, annotated microstructures that can serve as training or benchmarking datasets for image analysis, segmentation algorithms, and machine learning models, particularly in scenarios where experimental data is scarce.

Ziabari, Amir [Oak Ridge National Laboratory; ORNL↗
DOE OSTI2023

Explaining machine-learning models for gamma-ray detection and identification

As more complex predictive models are used for gamma-ray spectral analysis, methods are needed to probe and understand their predictions and behavior. Recent work has begun to bring the latest techniques from the field of Explainable Artificial Intelligence (XAI) into the applications of gamma-ray spectroscopy, including the introduction of gradient-based methods like saliency mapping and Gradient-weighted Class Activation Mapping (Grad-CAM), and black box methods like Local Interpretable Model-agnostic Explanations (LIME) and SHapley Additive exPlanations (SHAP). In addition, new sources of synthetic radiological data are becoming available, and these new data sets present opportunities to train models using more data than ever before. In this work, we use a neural network model trained on synthetic NaI(Tl) urban search data to compare some of these explanation methods and identify modifications that need to be applied to adapt the methods to gamma-ray spectral data. We find that the black box methods LIME and SHAP are especially accurate in their results, and recommend SHAP since it requires little hyperparameter tuning. We also propose and demonstrate a technique for generating counterfactual explanations using orthogonal projections of LIME and SHAP explanations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Study of Muon Monitor Data to Maintain the Quality of the NuMI Neutrino Beam at Fermilab [Poster]

A muon monitor which measures muon beam profile, is a key beam element to maintain the quality of muon neutrino beam. Three arrays of muon monitors located in the downstream of the hadron absorber provide the measurements of the primary beam quality. We studied the response of muon monitors with the proton beam profile changes and focusing horn current variations. The responses of muon monitors have been used to implement Machine Learning (ML) algorithms to monitor the beam quality.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Development and Validation of Quantitative Model-Based Image Reconstruction for NDE of Reinforced Steel-Lined Concrete Structures: Kal-El FY 2020

This project studied the capabilities of Model-Based Image Reconstruction (MBIR) and Machine Learning (ML) algorithms in the imaging and estimation of rebar corrosion from ultrasound signals. The application was challenging due to the introduction of a steel liner between the sensor and the concrete containing the rebar. The study focused in a synthetic specimen with a 6.35 mm thick steel liner, and a 19.05 mm diameter rebar at a depth of 44.5 mm and with four levels of corrosion; 0%, 20%, 50%, and 100% corrosion level. The corrosion was applied uniformly around the rebar, generating a ring in the perimeter of the rebar with different acoustic density. In order to generate a realistic synthetic dataset, we added random texture to the concrete of the synthetic specimens. This texture will mimic the variations encountered in real concrete specimens.We adapted our MBIR algorithm for the application and enhanced the algorithm to integrate in the physical model known specimen features, such as the steel liner thickness. The new MBIR method was able to cancel out reverberation from the steel liner and properly image the rebar. In particular, corrosion for the 50% and 100% cases were easily visible and quantitative metrics showed a slight separation for the 0% and 20% levels. The quantitative results were in agreement with the qualitative assessment. We also developed a ML XGBoost model to estimate corrosion level from the ultrasound signals. By combining the ML method with MBIR, we can pinpoint in the ultrasound signals the section that corresponds to the echoes from the rebar. The extract signals are processed by the XGBoost model for prediction. From each system scan, we obtain 15 predictions. The median prediction value is used as the final prediction. The True Acceptance Rate for the method is over 99%.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Improved Understanding of Coupled Water and Carbon Cycle Processes through Machine Learning Approaches

Focal Area(s): This white paper addresses how explainable machine learning (ML) algorithms can improve insights gained from complex data (Focal Area 3). We will also address how ML approaches related to sensor compression and low energy AI hardware can be used for efficient data acquisition (Focal Area 1). Science Challenge: We will focus on the coupled water cycle and carbon cycle processes in terrestrial ecosystems and terrestrial-aquatic interfaces. Thus, our approaches will be centered around several data-model integration challenges indicated in EESD strategic plans for two science focus areas: Terrestrial Ecosystem Science and Hydrobiogeochemistry. We can use AI to correct systematic model errors due to biases in either data or model structure/processes. Error patterns in model predictions usually vary by region, model, season etc. But there are systematic patterns in them. e.g., soil moisture tends to be overestimated in the arid western continental United States underestimated in wetter eastern USA; some land surface models tend to underestimate moisture in wet seasons and overestimate in dry seasons. Moreover, the consequences of extreme events (e.g., drought, extreme flooding, storm surges associated with tropical storms, hurricanes) on carbon cycle processes are not well represented in ecosystem and Earth system models. Redox-sensitive processes (e.g., rapid oxidation/reduction of iron and other redox-sensitive elements in soil microsites subjected to fluctuated hydrology) in terrestrial-aquatic interfaces further challenge model predictions of hot-spots (and hot-moments) due to poor understanding of underlying mechanisms. Thus, AI/ML approaches can be used to learn patterns in the data and model errors and use them to build model equations and correct process-based model errors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Performance Validation of Pulsed Thermal Imaging System for In-Service Applications

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process, which has the capability of melting metallic powder and net shaping the structures with relatively high precision. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures non-destructively. Pulsed Thermography Imaging (PTI) provides a capability for non-destructive evaluation (NDE) of subsurface defects in arbitrary size structures. The PTI method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PTI method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PTI system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PTI capabilities in detecting microscopic defects in metallic specimens. SS316 and IN718 specimens were developed with a pattern of subsurface calibrated flat bottom hole (FBH) defects with diameters from 500µm to 200µm. FBH’s were created with EDM (electron discharge machining) drill. PTI imaging data was processed Spatial Temporal Denoised Thermal Source Separation (STDTSS) unsupervised machine learning (ML) algorithm. We show that defects as small as 200µm in SS316 and IN718 can be detected with STDTSS algorithm. To the best of our knowledge, these are the smallest detected defects which are reported in literature.

42 ENGINEERING↗
DOE OSTI2021

Development of Hopfield Artificial Neural Network for Anomaly Detection in Environmental Gamma Radiation Background: Consortium on Nuclear Security Technologies (CONNECT) (Q2 Report)

Environmental screening of gamma radiation consists of detecting weak nuisance and anomaly signal in the presence of strong and highly varying background. In a typical scenario, a mobile detector-spectrometer continuously measures gamma radiation spectra in short, e.g., one-second, signal acquisition intervals. The measurement data is a 2D matrix, where one dimension is gamma ray energy, and the other dimension is the number of measurements or total time. In principle, gamma radiation sources can be detected and identified from the measured data by their unique spectral lines. Detecting sources from data measured in a search scenario is difficult due to the highly varying background because of naturally occurring radioactive material (NORM), and low signal-to-noise ratio (S/N) of spectral signal measured during one-second acquisition intervals. The objective of this work is to explore supervised machine learning (ML) algorithms for development of a Hopfield Neural Network (HNN) in conjunction with an image processing algorithm for detection and identification of weak nuisances and anomalies events in the presence of a highly fluctuating background.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Panorama 360 (Final Report)

This is the final technical report for the DOE-funded Panorama 360 project. Panorama 360 provided a resource for the collection, analysis, and sharing of performance data about end-to-end scientific workflows executing on DOE facilities. The work focused on workflows that include experimental data generation at DOE facilities. The main activities of Panorama 360 include the development of: 1. A distributed repository that stores different types of workflow execution data (e.g., point and time series performance traces at fine- and coarse-grained levels); 2. A set of open-source data capture, curation, and publishing tools fully integrated with a state-of-the-art workflow management system that automates data ingestion to the repository and enables users to discover, query, and process data from the repository; 3. A set of analysis algorithms and machine learning based tools to perform analysis and characterization of the gathered data, which can be used to detect anomalous performance or system faults; and 4. Best practices and recommendations for workflow evaluation, analysis, execution, and architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Deliberate Motion Analytics Fused Radar and Video Test Results Deployed Beyond the Perimeter Fence in a High Noise Environment

Security systems that protect the nation’s critical facilities must be capable of detecting physical intrusions in all weather conditions. Intrusion detection sensors in a perimeter with a high nuisance alarm rate (NAR) significantly undermine detection performance and degrade security system effectiveness. This research demonstrated a fused sensor system that can differentiate foliage and weather-induced nuisance alarms from those caused by intruders, providing reliable detection within a two-fence perimeter or beyond the fence. A key element of this work is the creation and application of a “deliberate motion algorithm” that fuses alarm data from radar and video analytics to create video motion detection fused radar system. The two-layer architecture of the algorithm uses machine learning, multi-hypothesis tracking, and Dynamic Bayes Nets to differentiate intruder alarms from weather induced alarms.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Biomaniac

Los Alamos National Laboratory researchers are developing a machine-learning based algorithm to revolutionize how biopolymers are designed and optimized. BioManIAC is a software platform that fills the gaps in data to gain insight into new potential polymer properties without making and testing them. Polymer engineers are able to use BioManIAC software to extrapolate and tune new biopolymer properties that allow the user to create small smart libraries, rather than largescale trial and error testing. This targeted design is expected to improve both time to market and R&D expenditure, as well as the resulting mechanical properties of biopolymers, enabling for more direct competition with traditional petroleum-based polymers. Los Alamos is seeking partners to further validate our software platform.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Panorama 360 (Final Report)

This final technical report from the lead institution, USC grant #DE-SC0012636, serves as the final technical report for collaborative institution UNC-CH grant #DE-SC0012390. The goal was to develop a repository and associated capabilities for data collection, ingestion, and analysis for a broad class of DOE applications that span experimental and simulation science workflows. In particular, this work focuses on workflows that include experimental data generation at DOE facilities. The main activities of Panorama 360 include the development of: (1) A distributed repository that stores different types of workflow execution data (e.g., point and time series performance traces at fine- and coarse-grained levels); (2) A set of open-source data capture, curation, and publishing tools fully integrated with a state-of-the-art workflow management system that automates data ingestion to the repository and enables users to discover, query, and process data from the repository; (3) A set of analysis algorithms and machine learning based tools to perform analysis and characterization of the gathered data, which can be used to detect anomalous performance or system faults; and (4) Best practices and recommendations for workflow evaluation, analysis, execution, and architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Artificial Intelligence for Multiphysics Nuclear Design Optimization with Additive Manufacturing

The geometric flexibility of additively manufactured metals and ceramics generates a very large and open design space that requires advanced modeling and simulation tools for physics simulations and the rigorous definition of design problems. This effort deploys artificial intelligence (AI) and machine learning (ML) algorithms to understand the design space, evaluate potential designs, and more efficiently generate optimized results. The Transformational Challenge Reactor (TCR) program is leveraging advances in several scientific areas—including materials, manufacturing, sensors and control systems, data analytics, and high-fidelity modeling and simulation—to accelerate the design, manufacturing, qualification, and deployment of advanced nuclear energy systems. Through a manufacturing-informed design approach, the TCR program seeks to integrate digital data for rapid nuclear innovation; accelerate the adoption of advances in manufacturing, materials, and computational sciences for nuclear applications; and dramatically reduce deployment costs and timelines for new nuclear reactor technologies. This report documents efforts under the TCR program to leverage advanced modeling and simulation techniques driven by AI/ML algorithms on high-performance computing (HPC) systems to yield more optimized TCR core designs. A multiphysics ML surrogate model was developed to run on the HPC architectures. The surrogate model is trained on high-fidelity simulation data of coupled neutronics and thermofluidics and is used to quickly evaluate thousands of candidate core designs in parallel, which drives the evolution of the cooling channel shapes to minimize temperature peaking and material stress. Outcomes from these activities provide design information and feedback into the core design efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Conceptual Machine Learning Strategy for Maintenance of Molten Salt Heat Exchanger

This report addresses the requirements of Milestone M3.2 Define maintenance scenarios and benchmarks. Development of digital twins (DT) for molten salt reactor (MSR) components is crucial for reducing operating and maintenance costs (O&M) and ensuring commercial viability of these reactors. Our focus is on development of DT for MSR primary system heat exchanger (HX), a critical component, the fault in which can reduce operating efficiency and force reactor shutdown. We are investigating feasibility of a conceptual DT of HX consisting of internal distributed temperature sensing with fiber optics and machine learning (ML) algorithms to detect and localize faults.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗