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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Feedback Control Approaches for Restoration of Power Grids from Blackouts

The automated restoration of power systems with variable energy resources is a timely problem to tackle. Automated restoration advice can support operators in deciding on strategic actions to restore power grids from a blackout with a mix of conventional and renewable generation resources. To this end, this paper frames the restoration process of power grids with solar resources as a nonlinear dynamic model with algebraic constraints in discrete time which is steered by feedback control loops. We discuss two feedback-control strategies based on greedy and reinforcement learning algorithms, and contrast their performance with restoration plans generated by a mixed-integer linear program. We found that the reinforcement learning algorithm infers restoration actions faster than the greedy one. However, the tuning process of the reinforcement learning parameters is slower than for the greedy one.

machine learning↗
DOE OSTI2025

Computational toolkit for predicting thickness of 2D materials using machine learning and autogenerated dataset by large language model

The thickness of 2D materials not only plays a crucial role in determining the performance of nanoelectronic and optoelectronic devices but also introduces complexities in predicting volume-dependent properties, such as energy storage capacity, due to the intrinsic vacuum within these materials. Although a plethora of experimental techniques, including but not limited to optical contrast, Raman spectroscopy, nonlinear optical spectroscopy, near-field optical imaging, and hyperspectral imaging, facilitate the measurement of 2D material thickness, comprehensive data for many materials remain elusive. Over the past decade, the exponential proliferation of 2D materials and their heterostructures has outstripped the capabilities of conventional experimental and computational approaches. In this evolving landscape, machine learning (ML) has emerged as an indispensable tool, offering a scalable approach to augment these traditional methodologies. Addressing the critical gap, we introduce THICK2D—Thickness Hierarchy Inference and Calculation Kit for 2D Materials. This Python-based computational framework harnesses an autogenerated thickness database, developed using large language models, and advanced ML algorithms to facilitate the rapid and scalable estimation of material thickness, relying solely on crystallographic data. To demonstrate the utility and robustness of THICK2D, we successfully used the toolkit to predict the thickness of more than 8000 2D-based materials, sourced from two extensive 2D materials databases. THICK2D is disseminated as an open-source utility, accessible on GitHub at https://github.com/gmp007/THICK2D, and archived on Zenodo at https://10.5281/zenodo.11216648.

Ekuma, Chinedu E. (ORCID:0000000258527556)↗
DOE OSTI2024

Power System Frequency Dynamics Modeling, State Estimation, and Control using Neural Ordinary Differential Equations (NODEs) and Soft Actor-Critic (SAC) Machine Learning Approaches

With the global energy transition of the electric power system, grid control, supervision, and protection is becoming more challenging. With the increasing integration of renewable energy sources (RES), the system dynamics are changing, causing traditional power system dynamic modeling with swing equation-based modeling approaches to fail. Additionally, the converter-dominated power grid is decreasing the system inertia, making the power system more fragile to the frequency swings. This paper first investigates and compares the application of a model-based Kalman filter state estimation approach with (i) a model-free machine learning approach --- neural ordinary differential equations (NODEs) --- and (ii) a data-driven system identification (SysId) approach to model and infer critical state values of the power system frequency dynamics. Then a model predictive control (MPC) framework is compared to a model-free Soft Actor-Critic (SAC) reinforcement learning (RL) control algorithm in providing efficient fast frequency response (FFR) to the power system frequency dynamics. The approaches are compared in terms of their performance goals as well as their per-timestep computational efficiency. Furthermore, the comparative study for state estimation shows that for the model-free requirement, both NODEs and SysId can provide accurate state estimates; however, with increasing model complexity, NODEs can be a better choice for model identification. Similarly, the results from the FFR comparative study show that the SAC RL-based FFR, once trained, outperforms MPC with better control signals and faster computation time, making the SAC RL-based FFR better option for providing FFR to the power system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Automating Anomaly Detection for Target systems at Spallation Neutron Source

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory, produces the world’s most intense pulse neutrons beams. An accelerated proton beam is directed into a mercury target to generate neutrons via spallation. The target system accounted for over 40% of the overall downtime of the facility in 2022. Thus, early detection in anomalies in the target systems can enable taking corrective actions to avoid failures and reduce downtime. Fault prognostics and anomaly detection in accelerators, both at SNS and outside, has largely focused on the beam side. This paper presents one the first studies exploring leveraging machine learning to automate the detection of anomalies in the target system. The target system consists of over 30 different interconnected subsystems, and the present work focuses on the mercury process system as a use case. Analyzing data from 28 process variables from 2022 and 2023, tree-based and reconstruction-based algorithms are employed to detect anomalies in archived data. The algorithms detected previously unreported anomalies, several of which were deemed alert worthy by human experts, particularly those found by reconstruction-based algorithms. Using data from each production run in the accelerator increased the generalizability of the models in time. Efforts are now underway to implement a workflow for incorporating human feedback to update the models and evaluating performance on unseen data. The models will eventually be integrated into the existing System Tracking and Reliability system with a web interface for automated anomaly detection and reporting along with a pathway for incorporating human feedback for model updates.

Raj, Anant [ORNL] (ORCID:0000000306711244)↗
DOE OSTI2024

Artificial Intelligence/Machine Learning Technology in Power System Applications

The primary purpose of this report is to provide an overview of the advancement in artificial intelligence and machine learning (AI/ML) technologies and their applications in power systems. It offers a foundation for understanding the transformative role of AI/ML in power systems and aims to stimulate further research and development in this area. This report begins with a historical perspective of AI/ML technologies, then explores their advancement to today’s prominence. The document highlights key contributors to the success of AI/ML technologies, including increased computational power, greater data availability, innovative algorithms, and advanced tools. It further introduces various AI/ML techniques, including supervised, unsupervised and reinforcement learning, graph neural networks, and generative AI. It also emphasizes the critical importance of ensuring the safety, security, and trustworthiness of these AI/ML techniques within this sector. The report reviews the recent representative advancements in various power system applications enhanced by AI/ML techniques, underscoring key developments and their transformative impact as evidenced by numerous studies. It also explores both the opportunities and challenges associated with the application of AI/ML technologies to improve power system applications. While the report extensively covers AI/ML applications in power systems, focusing primarily on the technical and operational aspects, it may not thoroughly explore the sociopolitical, economic, and broader regulatory implications of AI/ML integration in power systems. AI/ML techniques hold significant potential for enhancing power system applications; however, they are not omnipotent. It is crucial to acknowledge their limitations and understand that they may not be able to address all challenges in the power system domain. Various factors must be considered that influence the implementation, adoption, and effectiveness of AI/ML solutions, including but not limited to safety, security, transparency, and trustworthiness. Additionally, the incorporation of advanced human–machine interfaces is essential, as it enables humans to validate the effectiveness of AI/ML solutions while remaining actively engaged, fostering trust in AI/ML deployment. Finally, the report summarizes AI/ML research activities supported by the Department of Energy (DOE) Office of Electricity (OE) through the Advanced Grid Modeling (AGM) program. The work aligns with the interests and mission of DOE-OE AGM, with the report serving as a resource for identifying existing progress and for pinpointing future applications within AI/ML that need further exploration and support.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Applications and Techniques for Fast Machine Learning in Science

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science—the concept of integrating powerful ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Exploring Advanced Computational Tools and Techniques with Artificial Intelligence and Machine Learning in Operating Nuclear Plants

This report presents the project Idaho National Laboratory conducted for Nuclear Regulatory Commission to explore the advanced computational tools and techniques, such as artificial intelligence (AI) and machine learning (ML), for operating nuclear plants. The report reviews the nuclear data sources, with the focus on the operating experience data, that could be applied by advanced computational tools and techniques. Plant-specific and generic (national and international) data from different sources are described. The report describes the relationships between statistics and AI/ML and then introduces the most widely used AI/ML algorithms in both supervised and unsupervised learning. The report reviews the recent applications of advanced computational tools and techniques in various fields of nuclear industry, such as reactor system design and analysis, plant operation and maintenance, and nuclear safety and risk analysis. Finally, the report presents the insights from the project on the potential applicability of AI/ML techniques in improving advanced computational capabilities, how the advanced tools and techniques could contribute to the understanding of safety and risk, and what information would be needed to provide meaningful insights to decision makers. The report also documents an NRC survey on the current state of commercial nuclear power operations relative to the use of AI and ML tools as well as the role of AI/ML tools in nuclear power operations was published by the NRC as in FRN NRC-2021-0048 in April 2021. A summary of the survey including the survey questions, survey participants, survey responses, and the conclusions and insights derived from the survey is provided in the report. Finally, the report investigates potential applications of using AI/ML in operating NPPs and advanced reactors (both advanced LWRs and advanced NLWRs) to improve nuclear plant safety and efficiency. Three main application fields are defined and discussed: (1) plant safety and security assessments; (2) plant degradation modeling, fault and accident diagnosis and prognosis; and (3) plant operation and maintenance efficiency improvement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Weighted Composition Operators for Learning Nonlinear Dynamics

Operator theoretic methods in dynamical system have been dominated by the use of Koopman operators and their continuous time counterparts, such as Koopman Generators and Liouville Operators. The advantage gained from their use primarily stems from the ability to extract subspaces and eigenfunctions within a space of observables that are invariant with respect to the Koopman operator over that space. When this occurs, a dynamic mode decomposition of the systems state provides a linear model for the dynamical system. Not all Koopman operators have eigenfunctions that may be exploited in this manner. However, the framework can still be leveraged for approximations using other operators. In this setting, we present a different operator for the study of dynamical systems, the weighted composition operator. These operators are compact for a wide range of dynamics and spaces, and through their interactions with occupation kernels and vector valued kernels, they admit an estimation of the underlying dynamics. Here, this manuscript presents a new algorithm for the data driven study of dynamical systems from data, and also provides two numerical experiments where convergence is achieved as a proof of concept.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A novel implicit hybrid machine learning model and its application for reinforcement learning

A novel methodology to develop implicit hybrid models is presented. PyTorch is used to integrate physics-based equations with machine learning models. Automatic differentiation of the hybrid model is leveraged to solve the implicit equations. Iterative solving enables gradient based updates to the machine learning model. The novel methodology is compared to an explicit hybrid approach on a continuously stirred tank reactor (CSTR). The novel method results in a lower modelling error. Both hybrid models effectively train with noisy data. To test the implicit hybrid model, it is employed as a reinforcement learning (RL) training model. The RL algorithm trained on the hybrid model outperforms real time optimization of the CSTR and performs nearly as well as RL trained directly on the CSTR and a traditional gradient based approach. Training RL directly on the CSTR requires over 60,000 system interactions compared to 6000 historical data points for hybrid model development.

42 ENGINEERING↗
DOE OSTI2021

Photometric redshift estimation of BASS DR3 quasars by machine learning

ABSTRACT Correlating Beijing–Arizona Sky Survey (BASS) data release 3 (DR3) catalogue with the ALLWISE data base, the data from optical and infrared information are obtained. The quasars from Sloan Digital Sky Survey are taken as training and test samples while those from LAMOST are considered as external test sample. We propose two schemes to construct the redshift estimation models with XGBoost, CatBoost, and Random Forest. One scheme (namely one-step model) is to predict photometric redshifts directly based on the optimal models created by these three algorithms; the other scheme (namely two-step model) is to first classify the data into low- and high-redshift data sets, and then predict photometric redshifts of these two data sets separately. For one-step model, the performance of these three algorithms on photometric redshift estimation is compared with different training samples, and CatBoost is superior to XGBoost and Random Forest. For two-step model, the performances of these three algorithms on the classification of low and high redshift subsamples are compared, and CatBoost still shows the best performance. Therefore, CatBoost is regarded as the core algorithm of classification and regression in two-step model. In contrast to one-step model, two-step model is optimal when predicting photometric redshift of quasars, especially for high-redshift quasars. Finally, the two models are applied to predict photometric redshifts of all quasar candidates of BASS DR3. The number of high-redshift quasar candidates is 3938 (redshift ≥3.5) and 121 (redshift ≥4.5) by two-step model. The predicted result will be helpful for quasar research and follow-up observation of high-redshift quasars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

An image-driven machine learning approach to kinetic modeling of a discontinuous precipitation reaction

Micrograph quantification is an essential component of several materials science studies. Machine learning methods, in particular convolutional neural networks, have previously demonstrated performance in image recognition tasks across several disciplines (e.g. materials science, medical imaging, facial recognition). Here, we apply these well-established methods to develop an approach to microstructure quantification for kinetic modeling of a discontinuous precipitation reaction in a case study on the uranium-molybdenum system. Prediction of material processing history based on image data (classification), calculation of area fraction of phases present in the micrographs (segmentation), and kinetic modeling from segmentation results were performed. Results indicate that convolutional neural networks represent microstructure image data well, and segmentation using the k-means clustering algorithm yields results that agree well with manually annotated images. Classification accuracies of original and segmented images are both 94% for a 5-class classification problem. Kinetic modeling results agree well with previously reported data using manual thresholding. The image quantification and kinetic modeling approach developed and presented here aims to reduce researcher bias introduced into the characterization process, and allows for leveraging information in limited image data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning for arbitrary single-qubit rotations on an embedded device

Here, in this study, we present a technique for using machine learning (ML) for single-qubit gate synthesis on field-programmable logic for a superconducting transmon-based quantum computer based on simulated studies. Our approach is multi-stage. We first “bootstrap” a model based on simulation with access to the full state vector for measuring gate fidelity. We next present an algorithm, named adapted randomized benchmarking (ARB), for fine-tuning the gate on hardware based on measurements of the devices. We also present techniques for deploying the model on programmable devices with care to reduce the required resources. While the techniques here are applied to a transmon-based computer, many of them are portable to other architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Reinforcement Learning Approach to Cybersecurity in Space (RELACSS)

Securing satellite groundstations against cyber-attacks is vital to national security missions. However, these cyber threats are constantly evolving. As vulnerabilities are discovered and patched, new vulnerabilities are discovered and exploited. In order to automate the process of discovering existing vulnerabilities and the means to exploit them, a reinforcement learning framework is presented in this report. We demonstrate that this framework can learn to successfully navigate an unknown network and detect nodes of interest despite the presence of a moving target defense. The agent then exfiltrates a file of interest from the node as quickly as possible. This framework also incorporates a defensive software agent that learns to impede the attacking agents progress. This setup allows for the agents to work against each other and improve their abilities. We anticipate that this capability will help uncover unforeseen vulnerabilities and the means to mitigate them. The modular nature of the framework enables users to swap out learning algorithms and modify the reward functions in order to adapt the learning tasks to various use cases and environments. Several algorithms, viz., tabular Q learning, deep Q networks, proximal policy optimization, advantage actor-critic, generative adversarial imitation learning, are explored for the agents and the results highlighted. The agent learns to solve the tasks in a light-weight abstract environment. Once the agent learns to perform sufficiently well, it can be deployed in a minimega virtual machine environment (or a real network) with wrappers that map abstract actions to software commands. The agent also uses a local representation of the actions called a ‘slot-mechanism’. This allows the agent to learn in a certain network and generalize it to different networks. The defensive agent learns to predict the actions taken by an offensive agent and uses that information to anticipate the threat. This information can then either be used to raise an alarm or to take actions to thwart the attack. We believe that with the appropriate reward design, a representative environment, and action set, this framework can be generalized to tackle other cybersecurity tasks. By sufficiently training these agents, we can anticipate vulnerabilities leading to robust future designs. We can also deploy automated defensive agents that can help secure satellite groundstation and their vital national security missions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Aircraft Icing Severity Evaluation

Aircraft icing refers to the ice buildup on the surface of an aircraft flying in icing conditions. The ice accretion on the aircraft alters the original aerodynamic configuration and degrades the aerodynamic performances and may lead to unsafe flight conditions. Evaluating the flow structure, icing mechanism and consequences is of great importance to the development of an anti/deicing technique. Studies have shown computational fluid dynamics (CFD) and machine learning (ML) to be effective in predicting the ice shape and icing severity under different flight conditions. CFD solves a set of partial differential equations to obtain the air flow fields, water droplets trajectories and ice shape. ML is a branch of artificial intelligence and, based on the data, the self-improved computer algorithms can be effective in finding the nonlinear mapping relationship between the input flight conditions and the output aircraft icing severity features.

Li, Sibo (ORCID:000000021705844X)↗
DOE OSTI2021

Processed Lab Data for Neural Network-Based Shear Stress Level Prediction

Machine learning can be used to predict fault properties such as shear stress, friction, and time to failure using continuous records of fault zone acoustic emissions. The files are extracted features and labels from lab data (experiment p4679). The features are extracted with a non-overlapping window from the original acoustic data. The first column is the time of the window. The second and third columns are the mean and the variance of the acoustic data in this window, respectively. The 4th-11th column is the the power spectrum density ranging from low to high frequency. And the last column is the corresponding label (shear stress level). The name of the file means which driving velocity the sequence is generated from. Data were generated from laboratory friction experiments conducted with a biaxial shear apparatus. Experiments were conducted in the double direct shear configuration in which two fault zones are sheared between three rigid forcing blocks. Our samples consisted of two 5-mm-thick layers of simulated fault gouge with a nominal contact area of 10 by 10 cm^2. Gouge material consisted of soda-lime glass beads with initial particle size between 105 and 149 micrometers. Prior to shearing, we impose a constant fault normal stress of 2 MPa using a servo-controlled load-feedback mechanism and allow the sample to compact. Once the sample has reached a constant layer thickness, the central block is driven down at constant rate of 10 micrometers per second. In tandem, we collect an AE signal continuously at 4 MHz from a piezoceramic sensor embedded in a steel forcing block about 22 mm from the gouge layer The data from this experiment can be used with the deep learning algorithm to train it for future fault property prediction.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Algorithm to extract direction in 2D discrete distributions and a continuous Frobenius norm

In this study, we present a novel algorithm for determining directionality in 2D distributions of discrete data. We compare a reference dataset with a known direction to a measured dataset with an unknown direction by the Frobenius norm of the difference (FND) to find the unknown direction. To generalize this concept, we develop a continuous Frobenius norm of the difference (CFND) as a continuous analog of the FND and derive its analytical expression. By relating fitted and normalized 2D Gaussian distributions, we show that the CFND approximates the FND, and we validate this relationship with computer simulations. We find that a first-order approximation of the CFND between two similar Gaussian distributions takes the form of an absolute sine function, offering a simple analytical form with potential applications in specialized areas such as segmented inverse beta decay neutrino detectors, astronomy, machine learning, and more. Our methodology consists of modeling a 2D Gaussian distribution, binning the data into a histogram, and encoding it as a square matrix. Rotating this matrix around its geometric center and comparing it to a measured dataset using the FND gives us rotational data that we fit with an absolute sine function. The location of the minimum of this fit is the angle closest to the true angle of the direction in the measured dataset. We present the derivation and discuss initial applications of the CFND in our novel algorithm, demonstrating its success in approximating directionality in 2D distributions.

Physics↗
DOE OSTI2024

An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations

Solubility of redox-active molecules is an important determining factor of the energy density in redox flow batteries. However, the advancement of electrolyte materials discovery has been constrained by the absence of extensive experimental solubility datasets, which are crucial for leveraging data-driven methodologies. In this study, we design and investigate a highly automated workflow that synergizes a high-throughput experimentation platform with a state-of-the-art active learning algorithm to significantly enhance the solubility of redox-active molecules in organic solvents. Our platform identifies multiple solvents that achieve a remarkable solubility threshold exceeding 6.20 M for the archetype redox-active molecule, 2,1,3-benzothiadiazole, from a comprehensive library of more than 2000 potential solvents. Significantly, our integrated strategy necessitates solubility assessments for fewer than 10% of these candidates, underscoring the efficiency of our approach. Our results also show that binary solvent mixtures, particularly those incorporating 1,4-dioxane, are instrumental in boosting the solubility of 2,1,3-benzothiadiazole. Beyond designing an efficient workflow for developing high-performance redox flow batteries, our machine learning-guided high-throughput robotic platform presents a robust and general approach for expedited discovery of functional materials.

25 ENERGY STORAGE↗
DOE OSTI2021

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗