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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

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)↗
DOE OSTI2025

Isolating Unisolated Upsilons with Anomaly Detection in CMS Open Data

We present the first study of anti-isolated Upsilon decays to two muons (ϒ→𝜇⁺⁢𝜇⁻) in proton-proton collisions at the Large Hadron Collider. Using a machine learning (ML)-based anomaly detection strategy, we “rediscover” the ϒ in 13 TeV CMS Open Data from 2016, despite overwhelming anti-isolated backgrounds. We elevate the signal significance to 6.4⁢𝜎 using these methods, starting from 1.6⁢𝜎 using the dimuon mass spectrum alone. Moreover, we demonstrate improved sensitivity from using an ML-based estimate of the multifeature likelihood compared to traditional “cut-and-count” methods. This is the first ever detection of anti-isolated Upsilons, which can be useful in the study of heavy-flavor fragmentation in quantum chromodynamics. Our Letter demonstrates that it is possible and practical to find real signals in experimental collider data using ML-based anomaly detection, and we distill a readily accessible benchmark dataset from the CMS Open Data to facilitate future anomaly detection developments.

machine learning↗
DOE OSTI2026

A multimodal large language model for materials science

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics and beyond. Integrating material structure data with language-based information through multimodal large language models (LLMs) offers great potential to support these efforts by enhancing human–artificial intelligence interaction. However, a key challenge lies in integrating atomic structures at full resolution into LLMs. In this work, we introduce MatterChat, a versatile structure-aware multimodal LLM that unifies material structural data and textual inputs into a single cohesive model. MatterChat uses a bridging module to effectively align a pretrained universal machine learning interatomic potential with a pretrained LLM, reducing training costs and enhancing flexibility. Our results demonstrate that MatterChat greatly improves performance in material property prediction and human–artificial intelligence interaction, surpassing general-purpose LLMs such as GPT-4. We also demonstrate its usefulness in applications such as more advanced scientific reasoning and step-by-step material synthesis.

Tang, Yingheng [Lawrence Berkeley National Laborat↗
DOE OSTI2024

4th Big Data for Nuclear Power Plants Workshop 2023

The Ohio State University and Idaho National Laboratory organized the 4 th Big Data for Nuclear Power Plants Workshop in November, 2023 in Columbus, Ohio. Workshop topics were chosen to understand the challenges and gaps that need to be addressed to maximize the impact of data on the nuclear industry, as well as the associated applications and risks. Discussions were focused around six specific application areas: Operation and Maintenance; Machine Learning in Nuclear Materials and Advanced Manufacturing; Cybersecurity; High-Performance Computing and Massive Computation; Big Data and Digital Twins; and Nuclear Non-Proliferation. The opportunities, challenges, and risks identified in the six focus areas explored in this workshop are diverse, but some common themes emerge, such as the importance of data integrity, quality, coverage, privacy, and traceability. Big data and AI/ML tools can be leveraged to reduce costs, optimize human tasking, and reduce human error across various application areas. In order for the nuclear industry to benefit from big data and advanced analytic capabilities, it is essential to address challenges and risks, such as data privacy, model reliability, and computational resource availability. Learning from other industries that have successfully implemented big data and AI/ML technologies, like the aerospace industry, can help the nuclear industry successfully integrate these technologies.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

From sequence to protein structure and conformational dynamics with artificial intelligence/machine learning

The 2024 Nobel Prize in Chemistry was awarded in part for de novo protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and three-dimensional structure data. AlphaFold2 and related models, including RoseTTAFold and ESMFold, employ specialized neural network architectures driven by attention mechanisms to infer relationships between sequence and structure. At a fundamental level, these AI/ML models operate on the long-standing hypothesis that the structure of a protein is determined by its amino acid sequence. More recently, AlphaFold2 has been adapted for the prediction of multiple protein conformations by subsampling multiple sequence alignments. Herein, we provide an overview of the deterministic relationship between sequence and structure, which was hypothesized over half a century ago with profound implications for the biological sciences ever since. We postulate that protein conformational dynamics are also determined, at least in part, by amino acid sequence and that this relationship may be leveraged for construction of AI/ML models dedicated to predicting protein conformational ensembles. Accordingly, we describe a conceptual model architecture, which may be trained on sequence data in combination with conformationally sensitive structural information, coming primarily from nuclear magnetic resonance (NMR) spectroscopy. Notwithstanding certain limitations in this context, NMR offers abundant structural heterogeneity conducive to conformational ensemble prediction. As NMR and other data continue to accumulate, sequence-informed prediction of protein structural dynamics with AI/ML has the potential to emerge as a transformative capability across the biological sciences.

Artificial intelligence↗
DOE OSTI2025

A generative artificial intelligence framework for long-time plasma turbulence simulations

Generative deep learning techniques are employed in a novel framework for the construction of surrogate models capturing the spatiotemporal dynamics of 2D plasma turbulence. The proposed Generative Artificial Intelligence Turbulence (GAIT) framework enables the acceleration of turbulence simulations for long-time transport studies. GAIT leverages a convolutional variational auto-encoder and a recurrent neural network to generate new turbulence data from existing simulations, extending the time horizon of transport studies with minimal computational cost. The application of the GAIT framework to plasma turbulence using the Hasegawa–Wakatani (HW) model is presented, evaluating its performance via various analyses. Very good agreement is found between the GAIT and the HW models in the spatiotemporal Fourier and Proper Orthogonal Decomposition spectra, the flow topology characterized by the Okubo–Weiss parameter, and the time autocorrelation function of turbulent fluctuations. Excellent agreement has also been obtained in the probability distribution function of particle displacements and the effective turbulent diffusivity. In-depth analyses of the latent space of turbulent states, choice of hyperparameters and alternative deep learning models for the time prediction are presented. Our results highlight the potential of Artificial Intelligence-based surrogate models to overcome the computational challenges in turbulence simulation, which can be extended to other situations such as geophysical fluid dynamics.

Artificial intelligence↗
DOE OSTI2026

PRIME: An evaluation framework for protein representation inference and generalization in viral mutation space

Background Protein language models (PLMs) have revolutionized protein fitness prediction, yet their application to rapidly evolving viral pathogens is often confounded by extreme sequence homology. This homology leads to “data leakage” in standard random validation splits, yielding inflated performance metrics that fail to translate into real-world biosurveillance utility. Results We present Protein Representation Inference for Mutation Evaluation (PRIME), a framework that integrates domain-specific fine-tuning with a rigorous position-stratified validation protocol to evaluate viral threats. Using a dataset of 347,432 SARS-CoV-2 receptor binding domain (RBD) sequences, we demonstrate that while random training data split yields deceptive R 2 values (> 0.90), they fail to generalize to novel mutational sites. By benchmarking models up to 650 M parameters, we show that domain-specific fine-tuning of the ESM-C 600 M model with correctly stratified data provides an initial demonstration of predictive signal for binding affinity and expression at unseen mutational sites of binding affinity and expression on unseen sites (R 2 ~0.23), a significant advancement over base foundation models which exhibit no predictive power (R 2 <0). PRIME’s embedding-based clustering identified 3.03% of bat coronavirus sequences as candidates for further experimental prioritization based on their functional similarity to human-infective strains in embedding space, offering a perspective complementary to traditional phylogenetic methods. Conclusion PRIME establishes a new benchmark for the application of PLMs in pathogen surveillance. Our findings demonstrate that state-of-the-art models and fine-tuning, when paired with stratified validation, provide biologically meaningful insights into pathogen evolution and zoonotic risk.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Generative AI for Grid Operations [Slides]

In the last few years, the development and use of generative artificial intelligence (AI) and large-language models (LLMs) have changed the landscape of how AI and machine learning (ML) are being used in power systems. LLMs are built on foundational models based on large data sets that can be trained to provide information rapidly and through simple natural language prompts. Generative AI can then perform human-like tasks using ML models to identify and mimic pattens in the data sets. This presentation explores how generative AI can enhance grid operations by improving forecasts, enabling rapid contingency analyses, and offering real-time operational suggestions. By providing grid operators with valuable insights, generative AI will empower them to manage power systems more effectively.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Improving Text Classification with Large Language Model-Based Data Augmentation

Large Language Models (LLMs) such as ChatGPT possess advanced capabilities in understanding and generating text. These capabilities enable ChatGPT to create text based on specific instructions, which can serve as augmented data for text classification tasks. Previous studies have approached data augmentation (DA) by either rewriting the existing dataset with ChatGPT or generating entirely new data from scratch. However, it is unclear which method is better without comparing their effectiveness. This study investigates the application of both methods to two datasets: a general-topic dataset (Reuters news data) and a domain-specific dataset (Mitigation dataset). Our findings indicate that: 1. ChatGPT generated new data consistently enhanced model’s classification results for both datasets. 2. Generating new data generally outperforms rewriting existing data, though crafting the prompts carefully is crucial to extract the most valuable information from ChatGPT, particularly for domain-specific data. 3. The augmentation data size affects the effectiveness of DA; however, we observed a plateau after incorporating 10 samples. 4. Combining the rewritten sample with new generated sample can potentially further improve the model’s performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Two-Stage Wildlife Event Classification for Edge Deployment

Camera-based wildlife monitoring is often overwhelmed by non-target triggers and slowed by manual review or cloud-dependent inference, which can prevent timely intervention for high stakes human–wildlife conflicts. Our key contribution is a deployable, fully offline edge vision sensor that achieves near-real-time, highly accurate wildlife event classification by combining detector-based empty-image suppression with a lightweight classifier trained with a staged transfer-learning curriculum. Specifically, Stage 1 uses a pretrained You Only Look Once (YOLO)-family detector for permissive animal localization and empty-trigger suppression, and Stage 2 uses a lightweight EfficientNet-based binary classifier to confirm puma on detector crops and gate downstream actions. Our design is robust to low-quality nighttime monochrome imagery (motion blur, low contrast, illumination artifacts, and partial-body captures) and operates using commercially available components in connectivity-limited settings. In field deployments running since May 2025, end-to-end latency from camera trigger to action command is approximately 4 s. Ablation studies using a dataset of labeled wildlife images (pumas, not pumas) show that the two-stage approach substantially reduces false alarms in identifying pumas relative to a full-image classifier while maintaining high recall. On the held-out test set (N = 1434 events), the proposed two-stage cascade achieves precision 0.983, recall 0.975, F1 0.979, accuracy 0.986, and balanced accuracy 0.983, with only 8 false positives and 12 false negatives. The system can be easily adapted for other species, as demonstrated by rapid retraining of the second stage to classify ringtails. Downstream responses (e.g., notifications and optional audio/light outputs) provide flexible actuation capabilities that can be configured to support intervention.

58 GEOSCIENCES↗
DOE OSTI2024

Fuel Cell Inverter Dataset

This data set contains the three phase AC voltage, three phase AC current, DC voltage and DC current. These data sets were captured during fuel cell inverter operation in grid-connected dispatch, islanded load changes, transition from grid-connected mode to islanded mode and vice-versa.

25 ENERGY STORAGE↗
DOE OSTI2024

Cybersecurity Considerations for Emerging Energy Technologies

AI, cloud computing, post-quantum cryptography, zero-trust architectures, microgrids, and virtual power plants. What do these things have in common? They are all emerging technologies in the clean energy space that will be a critical part of grid modernization efforts. As we work towards clean energy and decarbonization targets, these technologies, developed to solve real-world problems, will help us reach goals and achieve new efficiencies as the paradigm of grid operation shifts. However, there are growing concerns about the cybersecurity risks associated with these trending topics as they are used in critical infrastructure applications. This talk will cover gaps, challenges, and opportunities for the secure implementation of grid modernization solutions and novel energy applications of state-of-the-art networking and communications. Proactive risk mitigation strategies, including the application of cyber-informed engineering, will be discussed. Practical applications of these techniques will help provide countermeasures to the impact of cyberattacks on critical infrastructure technologies in a new, digitized grid landscape.

14 SOLAR ENERGY↗
DOE OSTI2024

Digitalization mapping and assessment process supporting ION strategic transformation activities

The existing fleet of commercial nuclear power plants (NPPs) are an important asset in the nation’s portfolio of electrical generating resources. Their continued safe and reliable operation are critical to providing a large source of carbon-free electricity to power the nation’s economy. The United States Department of Energy’s (DOE) Light Water Reactor Sustainability (LWRS) Program develops the scientific bases, methods, and tools, for the continued safe and economical operation of the nation's commercial NPPs. The Plant Modernization Pathway within LWRS Program focuses on providing guidance to industry on the full-scale implementation of modernization solutions for NPPs that significantly reduce the technical and financial risks associated with modernization. This research is focused on helping the nuclear industry understand how to digitize and digitalize their NPPs so that they can design their modernization solutions to be scalable, sustainable, and integrated both laterally and horizontally within their organization. That is, this research creates a digital transformation in NPPs by reshaping cultural mindsets and by identifying business efficiencies. In partnership with industry, and using four previously established guiding principles for digitalization, this research supported NPP modernization through assessing readiness for digitalization as a means to achieve integrated operations for nuclear. Specifically, this research created an assessment to review an entire organization’s work processes to gather information about the digitalization health of the plant. The assessment tools were administered to plant employees, and the results were used to develop a digitalization plan. The survey assessment identified the optimal candidate processes that would most benefit from a digitalization initiative which were revealed through analytical frameworks. One analysis calculated mean digitalization health indicator scores for all endorsed activities which allowed the researchers to rank and color code the results for easy identification. Individual health indicator scores are also provided, should our industry partner wish to understand these findings according to their own organizational priorities, business considerations and desired end-state. The results were also analyzed from the perspective that organizations are comprised of different types of innovators (e.g., generators, optimizers, conceptualizers, and implementers), which differentially affects the organization’s ability to comprehend and adapt to change (i.e., opportunities to innovate). Understanding the relative composition of innovator types at an NPP allows them to gather insights into the strengths and weaknesses they have in innovating how work is performed. For the utility that partnered with this research team, the results showed that implementers make up the largest portion of respondents and conceptualizers the smallest portion. Knowing the proportion of innovator types gave this organization insights on how they can effectively implement their innovation solutions. Additionally, the results were analyzed from a technical, economic, and risk perspective to identify and quantify work reduction opportunities (WROs). Recognizing that not all cost-saving opportunities are the same, a Technical, Economic and Risk Assessment (TERA) was performed to evaluate WROs to identify areas of greatest potential and lowest risk. The key results from TERA included a digitalization opportunity score for each activity, and a calculation of potential cost savings. These two outputs formed the bases for calculating a priority index and rank for the activities/processes assessed. From the prioritization calculations, TERA can then help the utility 1) decide what digitalization priorities to invest money in implementing and then 2) calculates how much should be invested in the digitalization initiatives selected to achieve cost savings and/or an acceptable return on investment. Last, onsite interviews revealed several inefficiencies in the standard work processes that occur cross-departmentally that are due to the absence of digitized and digitalized processes. Examples of these include time spent scanning paper documents and then uploading the documents electronically, obtaining signatures, and searching for desired information. This represents a digital but not digitalized process. Over 15 opportunities to improve work processes were identified through this multi-method digitalization assessment. The various analytical assessments used (e.g., TERA, digitalization health indicator scores), as well as discussions with the utility partner, corroborated that all the opportunities identified had a strong potential to make work processes more efficient and to improve overall performance of the NPP.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

A Digital Twin Framework Utilizing Machine Learning for Robust Predictive Maintenance: Enhancing Tire Health Monitoring

We introduce a novel digital twin (DT) framework for the predictive maintenance of long-term physical systems. Using monitoring tire health as an application, we show how the DT framework can be used to enhance automotive safety and efficiency, and how the technical challenges can be overcome using a three-step approach. First, to manage the data complexity over a long operation span, we employ data reduction techniques to concisely represent physical tires using historical performance and usage data. Relying on these data, for fast real-time prediction, we train a transformer-based model offline on our concise dataset to predict future tire health over time, represented as remaining casing potential (RCP). Based on our architecture, our model quantifies both epistemic and aleatoric uncertainties, providing reliable confidence intervals around predicted RCP. Second, to incorporate real-time data, we update the predictive model in the DT framework, ensuring its accuracy throughout its lifespan with the aid of hybrid modeling and the use of the discrepancy function. Third, to assist decision-making in predictive maintenance, we implement a tire state decision algorithm, which strategically determines the optimal timing for tire replacement based on RCP forecasted by our transformer model. This approach ensures that our DT accurately predicts system health, continually refines its digital representation, and supports predictive maintenance decisions. Furthermore, our framework effectively embodies a physical system, leveraging big data and machine learning (ML) for predictive maintenance, model updates, and decision-making.

advanced computing infrastructure↗
DOE OSTI2026

Application of artificial intelligence methods in the international roughness index prediction of rigid and composite pavements: a systematic review

The International Roughness Index (IRI) is a widely adopted metric for quantifying pavement roughness, directly influencing vehicle safety, ride comfort, and overall roadway performance. In recent years, the use of Machine Learning (ML) models for IRI prediction has gained momentum, with the goal of improving the allocation of maintenance and rehabilitation resources by enabling accurate assessments of pavement conditions. Most prior reviews, however, have concentrated on flexible pavements, leaving a notable gap regarding rigid and composite pavements. To address this gap, the present study conducts a systematic review of Artificial Intelligence (AI) methods applied to IRI prediction for rigid and composite pavements. Literature published between 2004 and 2025 is synthesized to highlight prevailing trends, methodological contributions, and directions for future research. Particular attention is given to the types of models employed, the datasets used for training and validation, and the role of input variables and data-processing strategies. Across the included studies, ensemble learning methods (especially gradient boosting variants such as XGBoost), artificial neural networks, and hybrid architectures frequently achieved high predictive skill, with several models reporting test-set coefficients of determination approaching 0.9–0.96, indicating strong potential for capturing the influence of traffic, pavement structure, and climatic factors. Since these results are obtained from heterogeneous datasets and evaluation protocols, they are interpreted qualitatively rather than as strict cross-study rankings. Analysis of input variables revealed that pavement age and initial IRI were included in 91% (21 of 23) and 78% (18 of 23) of studies, respectively. Climatic variables such as the freezing index appeared in 57% (13 of 23), while traffic-related factors were considered in 65% (15 of 23). The findings underscore the importance of standardized, high-quality datasets, such as those from the Long-Term Pavement Performance (LTPP) program, along with data consistency, model interpretability, computational efficiency, and replicability in enhancing IRI prediction. Future research should focus on incorporating input variable selection techniques to identify the most influential predictors, thereby improving accuracy and robustness. Integrating these approaches with advanced non-linear data-driven models, coupled with robust hyperparameter optimization, holds considerable promise for strengthening the reliability of IRI prediction and supporting resilient pavement management strategies.

42 ENGINEERING↗
DOE OSTI2024

Multilevel Cybersecurity for Photovoltaic Systems

The motivation behind this project is to protect critical infrastructure in electric power generation pertaining to solar photovoltaic (PV) systems. This growing renewable energy resource is becoming a more vital part of the nation’s energy portfolio, particularly since it has achieved grid-parity to existing generation methods in terms of cost. It is thus vital that steps be taken to ensure the cybersecurity of these assets. The project goal was to devise a multilevel cybersecurity solution to address PV security gaps at the inverter and system levels, and field test the solution under the supervision and review of a US-based solar inverter manufacturer and PV installer/operator. A two-level cyberattack defense approach was formulated whereby the first level, the solar inverter level, hardens individual devices and achieves a deeply cyber-secure inverter. The inverter level security involves a multi-layer defense-in-depth approach for securing the inverter while also providing data for the system level algorithms. The second level, the system level, addresses intrusion detection and restoration involving an ensemble of inverters and relevant systems.

14 SOLAR ENERGY↗