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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Anomaly Detection in Electronic Health Records Across Hospital Networks: Integrating Machine Learning With Graph Algorithms

In a large hospital system, a network of hospitals relies on electronic health records (EHRs) to make informed decisions regarding their patients in various clinical domains. Consequently, the dependability of the health information technology (HIT) systems responsible for collecting EHR data is of utmost importance for patient safety. Recently, novel methods and tools aimed at identifying anomalies in EHR data to bolster the reliability of HIT systems have been introduced. However, these existing methods and tools primarily concentrate on individual hospitals, which limits our understanding of system-wide anomalous events and their potential impact on patient safety across multiple hospitals. In this article, we introduce a new approach to detecting anomalies in EHR data within a network of hospitals. This is achieved by combining advanced machine learning techniques with graph algorithms to create a tool capable of swiftly identifying and responding to deviations. Our proposed approach employs a combination of five machine learning models, harnessing the unique strengths of each model to provide a more robust detection system. The detected anomalies are then represented as graphs, allowing us to recognize patterns across the hospital network. This aids in identifying anomalies that span multiple medical facilities, potentially indicating broader system-level risks. Extensive real-world testing of our approach demonstrated its ability to offer actionable insights compared to existing methods. Additionally, its scalable design ensures seamless integration into existing HIT infrastructures.

Niu, Haoran [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2020

Process Image Analysis using Big Data, Machine Learning, and Computer Vision

The development of algorithms for machine learning and data analysis for the 3013 MIS corrosion surveillance program is a collaborative effort by SRNL, USC and GT. For corrosion detection, LCM image data is extracted from large binary files, with software written to convert the data to physical attributes (i.e. height, color and grayscale values; all as functions of a location in a plane projection). The user interface for the software permits selective downloading of binary data and interrogation of attributes. User input thresholds are used to flag attributes of interest. Machine learning algorithms, developed for this application, are used to determine whether the features are the result of corrosion. To address the fundamental mechanisms of corrosion, machine learning algorithms are being developed to derive interatomic potential force-fields from ab-initio DFT calculations. The goal is to apply molecular modeling on a large enough scale to guide the design of resistant materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Optimization of the FRIB beam dump: a hybrid genetic algorithm and reinforcement learning approach

The operational envelope of high-power-density systems, such as particle accelerators and advanced nuclear energy systems, is critically constrained by the need to manage extreme thermal loads. To address this, we present a novel hybrid optimization framework combining a genetic algorithm (GA) with a soft actor-critic (SAC) deep reinforcement learning agent. This framework was applied to a practical high-heat-flux problem: redesigning the beam dump at the Facility for Rare Isotope Beams (FRIB) for a power upgrade from 20 kW to 50 kW. The resulting design, validated by three-dimensional conjugate heat transfer simulations, suppresses hazardous hot spots and yields a markedly more uniform temperature distribution. This provides a robust operating margin, increasing the average power-handling capability by 72% relative to the current design, demonstrating the framework’s potential to solve complex thermal management challenges in both accelerator technology and advanced nuclear systems.

Accelerator↗
DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design of lightweight BCC multi-principal element alloys with enhanced hydrogen storage using a machine learning-driven genetic algorithm

Body-centered cubic (BCC) based multi-principal element alloy (MPEA) hydrides have demonstrated significant potential for compact and efficient hydrogen storage. In this work, we first leverage machine learning (ML) models to predict the hydrogen affinity, storage capacity and phase stability of BCC MPEAs, creating a unique hydrogen-to-metal (H/M) predictor for materials with unprecedented performance. We developed a metaheuristic optimizer high-throughput framework by interfacing ML models with a genetic algorithm for the accelerated search of {Mg, Al, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Nb, Mo} based lightweight BCC MPEAs with improved hydrogen storage characteristics. We report five new MPEAs with a predicted gravimetric hydrogen storage capacity of around 3.5 wt% or more, including Cr 0.09 Mg 0.73 Ti 0.18 (4.25 wt% H) and Cr 0.21 Nb 0.11 Ti 0.35 V 0.33 (3.5 wt% H). The electronic structure of the top-performing composition, Cr 0.09 Mg 0.73 Ti 0.18 , was analyzed using density functional theory (DFT) to understand the reasons for its improved hydrogen storage properties compared to TiFe (1.90 wt% H), LaNi 5 (1.37 wt% H) or BCC MPEAs like TiVNbCr (3.70 wt% H). Temperature-dependent molecular dynamics (MD) studies were further performed on optimized BCC MPEAs to qualitatively study hydrogen mobility and analyze the effect of different elemental composition on bulk hydrogen diffusion. Our findings demonstrate how a ML assisted genetic algorithm framework can be used for efficient search of stable, lightweight and cost-effective MPEAs while minimizing the need for expensive ab initio calculations.

DFT↗
DOE OSTI2022

A machine learning photon detection algorithm for coherent x-ray ultrafast fluctuation analysis

X-ray free electron laser experiments have brought unique capabilities and opened new directions in research, such as creating new states of matter or directly measuring atomic motion. One such area is the ability to use finely spaced sets of coherent x-ray pulses to be compared after scattering from a dynamic system at different times. This enables the study of fluctuations in many-body quantum systems at the level of the ultrafast pulse durations, but this method has been limited to a select number of examples and required complex and advanced analytical tools. By applying a new methodology to this problem, we have made qualitative advances in three separate areas that will likely also find application to new fields. As compared to the “droplet-type” models, which typically are used to estimate the photon distributions on pixelated detectors to obtain the coherent x-ray speckle patterns, our algorithm achieves an order of magnitude speedup on CPU hardware and two orders of magnitude improvement on GPU hardware. We also find that it retains accuracy in low-contrast conditions, which is the typical regime for many experiments in structural dynamics. Finally, it can predict photon distributions in high average-intensity applications, a regime which up until now has not been accessible. Our artificial intelligence-assisted algorithm will enable a wider adoption of x-ray coherence spectroscopies, by both automating previously challenging analyses and enabling new experiments that were not otherwise feasible without the developments described in this work.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning↗
DOE OSTI2026

Inverse design of hypoeutectoid pearlite steel microstructures using a deep learning and genetic algorithm optimization framework

Goal-oriented microstructure design in metallic materials is a challenging task due to complex structure-property relationships. Traditional experimental and computational approaches are time-intensive and economically inefficient, limiting their applicability for large-scale design space exploration. Here, in this work, we propose an end-to-end framework that integrates deep learning models with genetic optimization to design microstructures with targeted mechanical properties. Deep learning models enable accurate forward design, while their integration with genetic optimization enables efficient inverse design within a few hours, compared to days or weeks using conventional finite element simulations. The framework combines experimental characterization and finite element modeling to analyze the influence of microstructural features on the mechanical behavior of hypoeutectoid steels. Data from both experiments and simulations are used to train the deep learning models. To demonstrate its effectiveness, we apply the framework to 0.63% carbon steel with proeutectoid ferrite and pearlite phases, commonly used in industrial applications. In this study, 2D microstructures were used for modeling, selected primarily for computational efficiency and to establish proof of concept. The framework successfully optimizes microstructures for targeted yield strength, ultimate strength, and stress concentration factors while significantly reducing computational time. Beyond hypoeutectoid steels, this scalable framework can be extended to other material systems and integrated with additive manufacturing, offering an efficient approach for accelerating microstructure design for specific engineering applications.

ConvLSTM↗
DOE OSTI2018

Unsupervised Learning Through Randomized Algorithms for High-Volume High-Velocity Data (ULTRA-HV).

Through long-term investments in computing, algorithms, facilities, and instrumentation, DOE is an established leader in massive-scale, high-fidelity simulations, as well as science-leading experimentation. In both cases, DOE is generating more data than it can analyze and the problem is intensifying quickly. The need for advanced algorithms that can automatically convert the abundance of data into a wealth of useful information by discovering hidden structures is well recognized. Such efforts however, are hindered by the massive volume of the data and its high velocity. Here, the challenge is developing unsupervised learning methods to discover hidden structure in high-volume, high-velocity data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Learning-based traffic signal control algorithms with neighborhood information sharing: An application for sustainable mobility

Here, this research applies R-Markov Average Reward Technique based reinforcement learning (RL) algorithm, namely RMART, for vehicular signal control problem leveraging information sharing among signal controllers in connected vehicle environment. We implemented the algorithm in a network of 18 signalized intersections and compare the performance of RMART with fixed, adaptive, and variants of the RL schemes. Results show significant improvement in system performance for RMART algorithm with information sharing over both traditional fixed signal timing plans and real time adaptive control schemes. Additionally, the comparison with reinforcement learning algorithms including Q learning and SARSA indicate that RMART performs better at higher congestion levels. Further, a multi-reward structure is proposed that dynamically adjusts the reward function with varying congestion states at the intersection. Finally, the results from test networks show significant reduction in emissions (CO, CO 2 , NO x , VOC, PM 10 ) when RL algorithms are implemented compared to fixed signal timings and adaptive schemes.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

OPTIMIZATION OF FAST FISSION GAS RELEASE MODEL PARAMETERS USING MACHINE LEARNING ACCELERATED EVOLUTIONARY ALGORITHMS

Fission gas release models used in FRAPCON and FAST are based on equations that describe the physical transport phenomena that control release from the fuel pellet to the rod void volume of fission gas produced during irradiation. Although these models are physically based, many of the parameters that control the release such as the impact of burnup on diffusion and bubble formation and saturation are critical to the accurate prediction of fission gas release, but cannot be measured in any quantitative way. To overcome this problem, these parameters have been empirically derived to provide a best fit to the available data that includes rod puncture data and electron probe microanalysis (EMPA) and X-ray fluorescence (XRF) data of radial location of residual gas within the pellet. In general, a heuristic approach for deriving these parameters via practical implementation of expert analyses on just a few dependent variables has been shown to perform quite well in most situations. In this paper, we present an approach for applying machine learning to expedite model development. This approach is based on developing a deep artificial neural network which describes FRAPCON’s fission gas release models, and optimizes parameters by a differential evaluation algorithm. This approach allows us to quickly and accurately tune physical models based on expert judgment, and works as a human-in-the-loop approach, to assist the modeler in identifying and addressing regions of high uncertainty in a multi-parameter space. Results of the updated fission gas release model will be shown for all the FAST assessment data.

Johns, Jesse M.↗
DOE OSTI2016

SU-G-BRA-02: Development of a Learning Based Block Matching Algorithm for Ultrasound Tracking in Radiotherapy

Purpose: To develop an ultrasound learning-based tracking algorithm with the potential to provide real-time motion traces of anatomy-based fiducials that may aid in the effective delivery of external beam radiation. Methods: The algorithm was developed in Matlab R2015a and consists of two main stages: reference frame selection, and localized block matching. Immediately following frame acquisition, a normalized cross-correlation (NCC) similarity metric is used to determine a reference frame most similar to the current frame from a series of training set images that were acquired during a pretreatment scan. Segmented features in the reference frame provide the basis for the localized block matching to determine the feature locations in the current frame. The boundary points of the reference frame segmentation are used as the initial locations for the block matching and NCC is used to find the most similar block in the current frame. The best matched block locations in the current frame comprise the updated feature boundary. The algorithm was tested using five features from two sets of ultrasound patient data obtained from MICCAI 2014 CLUST. Due to the lack of a training set associated with the image sequences, the first 200 frames of the image sets were considered a valid training set for preliminary testing, and tracking was performed over the remaining frames. Results: Tracking of the five vessel features resulted in an average tracking error of 1.21 mm relative to predefined annotations. The average analysis rate was 15.7 FPS with analysis for one of the two patients reaching real-time speeds. Computations were performed on an i5-3230M at 2.60 GHz. Conclusion: Preliminary tests show tracking errors comparable with similar algorithms at close to real-time speeds. Extension of the work onto a GPU platform has the potential to achieve real-time performance, making tracking for therapy applications a feasible option. This work is partially funded by NIH grant R01CA190298.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A Secure Learning Control Strategy via Dynamic Camouflaging for Unknown Dynamical Systems under Attacks

This paper presents a secure reinforcement learning (RL) based control method for unknown linear time-invariant cyber-physical systems (CPSs) that are subjected to compositional attacks such as eavesdropping and covert attack. We consider the attack scenario where the attacker learns about the dynamic model during the exploration phase of the learning conducted by the designer to learn a linear quadratic regulator (LQR), and thereafter, use such information to conduct a covert attack on the dynamic system, which we refer to as doubly learning-based control and attack (DLCA) framework. We propose a dynamic camouflaging based attack-resilient reinforcement learning (ARRL) algorithm which can learn the desired optimal controller for the dynamic system, and at the same time, can inject sufficient misinformation in the estimation of system dynamics by the attacker. The algorithm is accompanied by theoretical guarantees and extensive numerical experiments on a consensus multi-agent system and on a benchmark power grid model.

Mukherjee, Sayak↗
DOE OSTI2020

SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking (FY2020 Progress Report)

The development of algorithms for machine learning and data analysis for the 3013 Surveillance Program is a collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). For corrosion detection, Laser Confocal Microscope (LCM) or Wide Area 3D Measurement System (WAMS) data is extracted from large binary files, with software written to convert the data to physical attributes (e.g. height, color and grayscale values; all as functions of a location in a plane projection). It is the objective of this project to produce a user-friendly interface that incorporated all operations needed to perform surface examination. For this reason, a Matlab-based Graphical User Interface (GUI) was created to integrate data input with software developed for processing and evaluation. In summary, the GUI permits selective downloading of binary data, interrogation of attributes, data labeling, flagging of significant features, execution of Machine Learning (ML) algorithms, output of parameters for trained ML algorithms, reports of ML model accuracy with respect to labeled data, and generation of graphical representations of various analyses.

3013 corrosion↗
DOE OSTI2022

Transfer learning for smart buildings: A critical review of algorithms, applications, and future perspectives

Smart buildings play a crucial role toward decarbonizing society, as globally buildings emit about one-third of greenhouse gases. In the last few years, machine learning has achieved a notable momentum that, if properly harnessed, may unleash its potential for advanced analytics and control of smart buildings, enabling the technique to scale up for supporting the decarbonization of the building sector. In this perspective, transfer learning aims to improve the performance of a target learner exploiting knowledge in related environments. The present work provides a comprehensive overview of transfer learning applications in smart buildings, classifying and analyzing 77 papers according to their applications, algorithms, and adopted metrics. The study identified four main application areas of transfer learning: (1) building load prediction, (2) occupancy detection and activity recognition, (3) building dynamics modeling, and (4) energy systems control. Furthermore, the review highlighted the role of deep learning in transfer learning applications that has been used in more than half of the analyzed studies. The paper also discusses how to integrate transfer learning in a smart building's ecosystem, identifying, for each application area, the research gaps and guidelines for future research directions.

Pinto, G↗