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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 19 records

Power System Recovery from Momentary Cessation with Transient Stability Improvement

Power system dynamics will be significantly changed by integrating wind farms and solar photovoltaic plants into power systems. This study investigates the effect of momentary cessation of inverter-based resources (IBRs) on transient stability and provides a recovery strategy for bulk IBRs in power systems. The theoretical analysis was initially carried out on a one-machine infinite-bus system, demonstrating the IBR impact in a critical group. The analysis was then expanded to a multimachine power system with IBRs using the single-machine equivalent method. The study found that IBRs in critical and noncritical groups exert contrasting effects on transient stability. Finally, a strategy for enhancing transient stability is proposed by controlling IBRs during power system recovery. The proposed strategy was verified by simulation on IEEE 9-bus and IEEE 39-bus power systems with the addition of IBRs. A 39-bus power system simulation demonstrates the scalability of the proposed method. Here, the proposed strategy provides effective and executable measures for improving system security in the presence of IBRs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Toward Machine Learning-Driven Mass Spectrometric Identification of Trichothecenes in the Absence of Standard Reference Materials

While a significant body of work exists on the detection of commonly known trichothecene toxins, biological, environmental, and other transformational processes can generate many under-characterized and unknown modified trichothecenes. Lacking both analytical reference standards and associated mass spectral databases, identification of these modified compounds reflects both a challenge and a critical gap from forensic and public health perspectives. Here we report here the application of machine learning (ML) techniques toward identification of discriminative fragment ions from mass spectrometric data that can be exploited to detect evidence of type A and B trichothecenes. The goal of this work is to establish a new method for the identification of unknown, though structurally similar trichothecenes, by leveraging objective ML techniques. Discriminative fragments derived from a series of gradient-boosted machine learners are then used to develop ML-driven precursor ion scan (PIS) methods on a triple quadrupole mass spectrometer (QQQ) for screening of “unknown unknown” trichothecenes. Specifically, we apply the PIS method to a laboratory-synthesized trichothecene, a first step in demonstrating the power of alternative, machine learning-driven mass spectrometric methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine Learning in Power System Operations: Training Data

Reliability and stability of the electric grid today has depended upon operations of the grid which include the protective relay. Today, the electricity sector faces new challenges with the shift of generation resource characteristics away from the traditional “big iron” generation to inverter-based resources (IBR) which shift the physics and assumption used in grid operation and protection. These changing conditions represent new challenges for protective relays (identification of faults) and increased challenges for protection engineers (correct settings and configuration, reduction of mis-operations), both issues recognized in research and industry. Finding new approaches to reduce mis-operations in relaying and new approaches to fault identification is critical to grid operations. Using today’s modern technology of embedded systems, edge computing, machine learning (ML), and communications we can help address challenges and augment and improve on existing power system operations methodologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

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↗

Real-Time event reconstruction for Nuclear Physics Experiments using Artificial Intelligence

Charged track reconstruction is a critical task in nuclear physics experiments, enabling the identification and analysis of particles produced in high-energy collisions. Machine learning (ML) has emerged as a powerful tool for this purpose, addressing the challenges posed by complex detector geometries, high event multiplicities, and noisy data. Traditional methods rely on pattern recognition algorithms like the Kalman filter, but ML techniques, such as neural networks, graph neural networks (GNNs), and recurrent neural networks (RNNs), offer improved accuracy and scalability. By learning from simulated and real detector data, ML models can identify and classify tracks, predict trajectories, and handle ambiguities caused by overlapping or missing hits. Moreover, ML-based approaches can process data in near-real-time, enhancing the efficiency of experiments at large-scale facilities like the Large Hadron Collider (LHC) and Jefferson Lab (JLAB). As detector technologies and computational resources evolve, ML-driven charged track reconstruction continues to push the boundaries of precision and discovery in nuclear physics. In these proceedings, we highlight advancements in charged track identification leveraging Artificial Intelligence within the CLAS12 detector, achieving a notable enhancement in experimental statistics compared to traditional methods. Additionally, we showcase real-time event reconstruction capabilities, including the inference of charged particle properties, such as momentum, direction, and species identification, at speeds matching data acquisition rates. These innovations enable the extraction of physics observables directly from the experiment in real-time.

Gavalian, Gagik (ORCID:0000000267385457)↗

Post-Event Fault Identification with Machine Learning for Protection System Validation

Power system protection devices have transitioned over the past few decades from mechanical to analog devices, then to solid state and finally digital. Relays and their associated critical network of equipment have significantly increased in complexity. Even internally, relays have gained significant intricacy, with relatively simple overcurrent or differential functions now being assisted by a myriad of other functions. This is necessary as the grid becomes more complex, but it brings increased difficulty in monitoring and upkeep. Misoperation caused by accidental improper relay settings or deliberate malicious actions is a constant challenge faced by all utilities. These improper settings can be difficult to identify and may require exhaustive post-mortem analysis, typically after a major outage event has already occurred. A mechanism is needed for monitoring the behavior of protection systems to validate that their performance falls within expectations. Relays that fail to isolate a fault or trip when there is no system disturbance can be flagged for settings review in situations where this behavior may not have been noticed due to manual restoration or backup protection operations. This work presents a concept for a machine learning (ML) system capable of validating the performance of protection systems by identifying fault events and characterizing protection system responses based solely on available current and voltage measurements. As a first step in its development, an experimental dataset is generated, and a random forest model is implemented with high accuracy in distinguishing four power system scenarios.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Machine learning prediction of enzyme optimum pH

The relationship between pH and enzyme catalytic activity, especially the optimal pH (pH opt ) at which enzymes function, is critical for biotechnological applications. Hence, computational methods to predict pH opt will enhance enzyme discovery and design by facilitating accurate identification of enzymes that function optimally at specific pH levels, and by elucidating sequence-function relationships. Here, in this study, we proposed and evaluated various machine learning methods for predicting pH opt , conducting extensive hyperparameter optimization and training over 11,000 model instances. Our results demonstrate that models utilizing language model embeddings markedly outperform other methods in predicting pHopt. We present EpHod, the best-performing model, to predict pHopt, making it publicly available to researchers. From sequence data, EpHod directly learns structural and biophysical features that relate to pH opt , including proximity of residues to the catalytic centre and the accessibility of solvent molecules. Overall, EpHod presents a promising advancement in pH opt prediction and will potentially speed up the development of enzyme technologies.

97 MATHEMATICS AND COMPUTING↗

Quantum machine learning for chemistry and physics

Machine learning (ML) has emerged as a formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin, deep learning (DL), have ushered in unprecedented developments in all areas of physical sciences, especially chemistry. Not only classical variants of ML, even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionized materials design and performance of photovoltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is not only to foster exposition of the aforesaid techniques but also to empower and promote cross-pollination among future research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Results from Accelerated Environmental Testing of Barcoded Identifiers for UF 6 Cylinders

This report provides the qualitative and quantitative results from the accelerated environmental testing campaign. A total of 444 samples were subjected to 10 tests that included UV, salt fog, temperature, blowing dust, high pressure and temperature water, and impact exposure. Each sample included a two-dimensional barcode and an alphanumeric string representing the cylinder identification number. When evaluating the results, primary attention was placed on the decodability of the barcodes using a barcode verifier device, since machine scanning a barcode offers the greatest efficiency and accuracy gains when reading cylinder identification numbers during safeguards activities. Contrast was considered the critical test parameter because maintaining contrast under a wide range of environmental conditions is of fundamental importance to decoding the identification number of the barcodes. Additionally, manual readability of the alphanumeric string was considered an important factor in determining whether an inspector or operator could still read the identification number of the cylinder if the barcode proved to be undecodable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Plasma confinement state classification via FPP relevant microwave diagnostics

We present a parsimonious and robust machine learning approach for identifying plasma confinement states in fusion power plants (FPPs) where reliable identification of the low-confinement and high-confinement regimes is critical for safe and efficient operation. Unlike research-oriented devices, FPPs must operate with a severely constrained set of diagnostics. To address this challenge, we demonstrate that a minimalist model, using only electron cyclotron emission (ECE) signals, can achieve accurate and reliable state classification. ECE provides electron temperature profiles without the engineering or survivability issues of in-vessel probes, making it a primary candidate for FPP-relevant diagnostics. Our framework employs ECE as input, extracts features using radial basis functions, and applies a gradient boosting classifier, achieving a test accuracy of 96% (correct predictions). Robustness analysis and feature importance analyzes confirm the approach’s reliability. These results demonstrate that state-of-the-art performance is attainable from a restricted diagnostic set, paving the way for minimalist yet resilient plasma control architectures for FPPs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Application of Machine Learning Algorithms to Identify Problematic Nuclear Data

In this work we aim to show that Machine learning algorithms are promising tools for the identification of nuclear data that contribute to increased errors in transport simulations. We demonstrate this through an application of a machine learning algorithm (Random Forest) to the Whisper/MCNP6 criticality validation library to identify nuclear data that are associated with an increase of the bias (simulated - experimental $k_{eff}$) in the calculations. Specifically, the $k_{eff}$ sensitivity profiles (w.r.t. nuclear data) of 233 U solution benchmarks are used to predict the bias and Shapley Additive Explanations (SHAP) are used to explain how the sensitivities are related to the predicted bias. The SHAP values can be interpreted as sensitivity coefficients of the machine learning model to the $k_{eff}$ sensitivities which are used to make predictions of bias. Using the SHAP values we can identify specific subsets of nuclear data which have the highest probability of influencing bias. We demonstrate the utility of this method by showing how SHAP values were used to identify an inconsistency in the 19 F inelastic scattering nuclear data. The methodology presented here is not limited to transport problems and can be applied to other simulations if there are experimental measurements to compare against, simulations of those experimental measurements, and the ability to calculate sensitivities of the model output with respect to the data inputs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling purposes, were defined using a single classification: (1) alkane, (2) conjugation with oxygen (e.g. diacetyl, ethyl vinyl ether), (3) non-conjugated alkene (e.g. 1-butene, 1,4-cyclohexadiene), (4) oxygen-containing (e.g. 1-butanol, tetrahydrofuran), or (5) cyclic (e.g. cyclopentane, cyclohexanone). The latter molecular classification excluded cyclic ethers. Several modeling methods were employed in the analysis of 102 absorption spectra, 24 of which were measured for the first time. The primary objective was to identify suitable methods that enable accurate predictions of molecular structure classifications with minimized statistical uncertainties. Rather than identifying a single, unifying method to reliably predict molecular structure contributions to VUV absorption spectra, coordination is required among a particular method, the type of molecular structure detail (e.g. conjugation), and absorption region of interest. The latter is accomplished using a binning approach, wherein absorption regions of ~0.5 eV were utilized rather than the entire ~4.8 eV range. Photon energy binning enabled analysis of region-specific predictions of accuracy, precision, and recall. The outcome from the binning approach is that, rather than utilizing the entire spectrum, optimal determination of molecular structure using machine learning methods depends on the absorption region. Furthermore, the present work provides separate machine learning models for each molecular classification, which enables the identification of multi-functional species relevant to atmospheric chemistry and combustion chemistry, where isomer-resolved speciation is critical to understanding complex reaction networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geometric deep learning of RNA structure

RNA molecules adopt three-dimensional structures that are critical to their function and of interest in drug discovery. Few RNA structures are known, however, and predicting them computationally has proven challenging. We introduce a machine learning approach that enables identification of accurate structural models without assumptions about their defining characteristics, despite being trained with only 18 known RNA structures. The resulting scoring function, the Atomic Rotationally Equivariant Scorer (ARES), substantially outperforms previous methods and consistently produces the best results in community-wide blind RNA structure prediction challenges. By learning effectively even from a small amount of data, our approach overcomes a major limitation of standard deep neural networks. Because it uses only atomic coordinates as inputs and incorporates no RNA-specific information, this approach is applicable to diverse problems in structural biology, chemistry, materials science, and beyond.

Townshend, Raphael J. L.↗

An expert system for fault diagnosis in a Space Shuttle main engine

The detection and diagnosis of SSME faults in an early stage is important in order to allow enough time for fault preventive or corrective measurements. Since most of the faults in a complex system like SSME develop rapidly, early detection and diagnosis of faults is critical for the survival of space vehicles. An expert system has been designed for automatic learning, detection, identification, verification, and correction of anomalous propulsion system operations. This paper describes an innovative machine learning approach which is employed for the automatic training of this expert system.

Ali, Moonis↗

Performance Comparison of Object Detection Networks for Shrapnel Identification in Ultrasound Images

Ultrasound imaging is a critical tool for triaging and diagnosing subjects but only if images can be properly interpreted. Unfortunately, in remote or military medicine situations, the expertise to interpret images can be lacking. Machine-learning image interpretation models that are explainable to the end user and deployable in real time with ultrasound equipment have the potential to solve this problem. We have previously shown how a YOLOv3 (You Only Look Once) object detection algorithm can be used for tracking shrapnel, artery, vein, and nerve fiber bundle features in a tissue phantom. However, real-time implementation of an object detection model requires optimizing model inference time. Here, we compare the performance of five different object detection deep-learning models with varying architectures and trainable parameters to determine which model is most suitable for this shrapnel-tracking ultrasound image application. We used a dataset of more than 16,000 ultrasound images from gelatin tissue phantoms containing artery, vein, nerve fiber, and shrapnel features for training and evaluating each model. Every object detection model surpassed 0.85 mean average precision except for the detection transformer model. Overall, the YOLOv7tiny model had the higher mean average precision and quickest inference time, making it the obvious model choice for this ultrasound imaging application. Other object detection models were overfitting the data as was determined by lower testing performance compared with higher training performance. In summary, the YOLOv7tiny object detection model had the best mean average precision and inference time and was selected as optimal for this application. Next steps will implement this object detection algorithm for real-time applications, an important next step in translating AI models for emergency and military medicine.

60 APPLIED LIFE SCIENCES↗

The Path towards Plasma Facing Components: A Review of State-of-the-art in W-Based Refractory High-Entropy Alloys

Developing advanced materials for plasma-facing components (PFCs) in fusion reactors is a crucial aspect for achieving sustained energy production. Tungsten (W) - based refractory high-entropy alloys (RHEAs) have emerged as promising candidates due to their superior radiation tolerance and high-temperature strength. This review paper will focus on recent advancements in W-based RHEA research, particularly emphasizing the key role of modelling using machine learning (ML) in the stage of discovery by predicting properties for each composition and expediting the identification of optimal RHEA compositions with desired properties. Additionally, the application of additive manufacturing (AM) techniques for fabricating W-based RHEAs is explored, highlighting their advantages for rapid prototyping and multi-compositional sample production in a high throughput manner. The review critically evaluates the current understanding of mechanical properties relevant to PFC applications, including high-temperature strength and ductility. Furthermore, the radiation tolerance of W-based RHEAs under irradiated conditions is discussed. Finally, the validity of current AM-manufactured W-based RHEAs as PFC materials is assessed, and key challenges and opportunities for future research are identified. This review aims to provide a comprehensive overview of W-based RHEAs for fusion applications and their potential to guide the development and validation of advanced refractory high entropy alloys.

Hatler, Caleb [University of Wisconsin-Madison]↗