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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 OSTI2024

Artificial Intelligence Transforming Post-Translational Modification Research

Post-Translational Modifications (PTMs) are covalent changes to amino acids that occur after protein synthesis, including covalent modifications on side chains and peptide backbones. Many PTMs profoundly impact cellular and molecular functions and structures, and their significance extends to evolutionary studies as well. In light of these implications, we have explored how artificial intelligence (AI) can be utilized in researching PTMs. Initially, rationales for adopting AI and its advantages in understanding the functions of PTMs are discussed. Then, various deep learning architectures and programs, including recent applications of language models, for predicting PTM sites on proteins and the regulatory functions of these PTMs are compared. Finally, our high-throughput PTM-data-generation pipeline, which formats data suitably for AI training and predictions is described. We hope this review illuminates areas where future AI models on PTMs can be improved, thereby contributing to the field of PTM bioengineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Accurate segmentation of localized corrosion in structural alloys via deep learning

This study presents a deep learning-based approach for the automated segmentation of corrosion damage in scanning electron microscopy (SEM) images. The proposed method enables rapid and accurate segmentation of corrosion features in these SEM images, making it highly suitable for real-time applications such as automated microscopy. Specifically, a dedicated corrosion segmentation database tailored for this task is constructed. The newly constructed dataset, alongside data from two public databases, are employed to jointly train a deep learning-based model modified with a texture refinement module. Compared to the same model without the texture refinement module, the refined model substantially enhances the efficacy and efficiency of corrosion segmentation. Furthermore, the methodology developed here is extendable to segmentation tasks for other materials with similar resolution, texture, and contrast characteristics, thereby paving the way for accelerated and automated analysis in corrosion science and beyond.

Artificial Intelligence↗
DOE OSTI2025

Application of Machine Learning to Multigroup Microscopic Cross Sections

Presentation discussing the research and development of deep neural network models for modeling microscopic neutron cross-section data in the Griffin reactor physics application for pebble-bed reactors. This work details advancements made between the last review meeting in July 2024 until July 2025.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Deep learning models for interpretation of point of care ultrasound in military working dogs

Introduction: Military working dogs (MWDs) are essential for military operations in a wide range of missions. With this pivotal role, MWDs can become casualties requiring specialized veterinary care that may not always be available far forward on the battlefield. Some injuries such as pneumothorax, hemothorax, or abdominal hemorrhage can be diagnosed using point of care ultrasound (POCUS) such as the Global FAST® exam. This presents a unique opportunity for artificial intelligence (AI) to aid in the interpretation of ultrasound images. In this article, deep learning classification neural networks were developed for POCUS assessment in MWDs. Methods: Images were collected in five MWDs under general anesthesia or deep sedation for all scan points in the Global FAST® exam. For representative injuries, a cadaver model was used from which positive and negative injury images were captured. A total of 327 ultrasound clips were captured and split across scan points for training three different AI network architectures: MobileNetV2, DarkNet-19, and ShrapML. Gradient class activation mapping (GradCAM) overlays were generated for representative images to better explain AI predictions. Results: Performance of AI models reached over 82% accuracy for all scan points. The model with the highest performance was trained with the MobileNetV2 network for the cystocolic scan point achieving 99.8% accuracy. Across all trained networks the diaphragmatic hepatorenal scan point had the best overall performance. However, GradCAM overlays showed that the models with highest accuracy, like MobileNetV2, were not always identifying relevant features. Conversely, the GradCAM heatmaps for ShrapML show general agreement with regions most indicative of fluid accumulation. Discussion: Overall, the AI models developed can automate POCUS predictions in MWDs. Preliminarily, ShrapML had the strongest performance and prediction rate paired with accurately tracking fluid accumulation sites, making it the most suitable option for eventual real-time deployment with ultrasound systems. Further integration of this technology with imaging technologies will expand use of POCUS-based triage of MWDs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Optimizing Deep Learning Models for Climate-Related Natural Disaster Detection from UAV Images and Remote Sensing Data

This research study utilized artificial intelligence (AI) to detect natural disasters from aerial images. Flooding and desertification were two natural disasters taken into consideration. The Climate Change Dataset was created by compiling various open-access data sources. This dataset contains 6334 aerial images from UAV (unmanned aerial vehicles) images and satellite images. The Climate Change Dataset was then used to train Deep Learning (DL) models to identify natural disasters. Four different Machine Learning (ML) models were used: convolutional neural network (CNN), DenseNet201, VGG16, and ResNet50. These ML models were trained on our Climate Change Dataset so that their performance could be compared. DenseNet201 was chosen for optimization. All four ML models performed well. DenseNet201 and ResNet50 achieved the highest testing accuracies of 99.37% and 99.21%, respectively. This research project demonstrates the potential of AI to address environmental challenges, such as climate change-related natural disasters. This study’s approach is novel by creating a new dataset, optimizing an ML model, cross-validating, and presenting desertification as one of our natural disasters for DL detection. Three categories were used (Flooded, Desert, Neither). Our study relates to AI for Climate Change and Environmental Sustainability. Drone emergency response would be a practical application for our research project.

AI↗
DOE OSTI2024

The use of digital thread for reconstruction of local fiber orientation in a compression molded pin bracket via deep learning

A deep convolutional neural network (DCNN) was used for microstructure reconstruction using artificial intelligence (MR-AI) by predicting local average fiber orientation distributions (FOD) in a 3D prepreg platelet molded composite (PPMC) pin bracket. To train the MR-AI model, surface strain fields from residual stresses simulated in PPMC plates were used as the input to the DCNN. A training dataset included PPMC plates with various degrees of global fiber alignment, based on the information obtained from high-fidelity flow simulation of a pin bracket. Further, the MR-AI model was then deployed to analyze FOD in the 3D pin bracket by conducting thermo-elastic residual stress analysis. Initially, the MR-AI model was established entirely on the synthetic simulation data. Then, a μCT scan of a physically molded pin bracket was used to create a finite element model that provided data for additional validation of the DCNN model. For the μCT scan finite element pin bracket the MR-AI model predicted the distribution of fiber orientation tensor components with MAE of 0.10 indicating a global prediction error of 10%. For the flow simulated pin bracket, the MR-AI model predicted the distribution of fiber orientation tensor components with a global prediction error of 11%. The MR-AI model showed the ability to predict regions of varying alignment in the base and flange of the pin bracket. The proposed MR-AI methodology allows for rapid prediction of FOD in geometrically complex parts and offers a promising path to detecting unique fiber orientation states in molded components.

42 ENGINEERING↗
DOE OSTI2025

Solvent Screening for Separation Processes Using Machine Learning and High-Throughput Technologies

As the chemical industry shifts toward sustainable practices, there is a growing initiative to replace conventional fossil-derived solvents with environmentally friendly alternatives such as ionic liquids (ILs) and deep eutectic solvents (DESs). Artificial intelligence (AI) plays a key role in the discovery and design of novel solvents and the development of green processes. This review explores the latest advancements in AI-assisted solvent screening with a specific focus on machine learning (ML) models for physicochemical property prediction and separation process design. Additionally, this paper highlights recent progress in the development of automated high-throughput (HT) platforms for solvent screening. Finally, this paper discusses the challenges and prospects of ML-driven HT strategies for green solvent design and optimization. To this end, this review provides key insights to advance solvent screening strategies for future chemical and separation processes.

Artificial intelligence↗
DOE OSTI2026

Reduced‐Order Modeling of Energetic Materials Using Physics‐Aware Recurrent Convolutional Neural Networks in a Latent Space (LatentPARC)

Physics-aware deep learning (PADL) has gained popularity for use in spatiotemporal dynamics simulations, such as those in computational modeling of energetic materials (EM). We show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning complex geometric features in evolving fields and modeling dynamics over these features in a lower-dimensional feature space. We build upon our previous work on physics-aware recurrent convolutional neural networks (PARC). PARC embeds knowledge of underlying physics into its neural network architecture for more robust and accurate prediction of evolving physical fields. PARC was shown to effectively learn complex nonlinear features such as the formation of hotspots and coupled shock fronts in various initiation scenarios of EMs, as a function of microstructures, serving effectively as a microstructure-aware burn model. Here, we further accelerate PARC and reduce its computational cost by projecting the original dynamics onto a lower-dimensional invariant manifold, or “latent space.” The projected latent representation encodes the complex geometry of evolving fields (e.g., temperature and pressure) in a set of data-driven features. The reduced dimension of this latent space allows us to learn the dynamics during the initiation of EM with a lighter and more efficient model. We observe a significant decrease in training and inference time while maintaining results comparable to PARC at inference. This work takes steps towards enabling rapid prediction of EM thermomechanics at larger scales and characterization of EM structure–property–performance linkages at a full application scale.

Mathematics and Computing↗
DOE OSTI2025

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI-powered topic modeling: comparing LDA and BERTopic in analyzing opioid-related cardiovascular risks in women

Topic modeling is a crucial technique in natural language processing (NLP), enabling the extraction of latent themes from large text corpora. Traditional topic modeling, such as Latent Dirichlet Allocation (LDA), faces limitations in capturing the semantic relationships in the text document although it has been widely applied in text mining. BERTopic, created in 2022, leveraged advances in deep learning and can capture the contextual relationships between words. In this work, we integrated Artificial Intelligence (AI) modules to LDA and BERTopic and provided a comprehensive comparison on the analysis of prescription opioid-related cardiovascular risks in women. Opioid use can increase the risk of cardiovascular problems in women such as arrhythmia, hypotension etc. 1,837 abstracts were retrieved and downloaded from PubMed as of April 2024 using three Medical Subject Headings (MeSH) words: “opioid,” “cardiovascular,” and “women.” Machine Learning of Language Toolkit (MALLET) was employed for the implementation of LDA. BioBERT was used for document embedding in BERTopic. Eighteen was selected as the optimal topic number for MALLET and 23 for BERTopic. ChatGPT-4-Turbo was integrated to interpret and compare the results. The short descriptions created by ChatGPT for each topic from LDA and BERTopic were highly correlated, and the performance accuracies of LDA and BERTopic were similar as determined by expert manual reviews of the abstracts grouped by their predominant topics. The results of the t-SNE (t-distributed Stochastic Neighbor Embedding) plots showed that the clusters created from BERTopic were more compact and well-separated, representing improved coherence and distinctiveness between the topics. Our findings indicated that AI algorithms could augment both traditional and contemporary topic modeling techniques. In addition, BERTopic has the connection port for ChatGPT-4-Turbo or other large language models in its algorithm for automatic interpretation, while with LDA interpretation must be manually, and needs special procedures for data pre-processing and stop words exclusion. Therefore, while LDA remains valuable for large-scale text analysis with resource constraints, AI-assisted BERTopic offers significant advantages in providing the enhanced interpretability and the improved semantic coherence for extracting valuable insights from textual data.

Research & Experimental Medicine↗
DOE OSTI2024

Deep Generative Models in Energy System Applications: Review, Challenges, and Future Directions

In recent years, with the advent of mature machine learning products like ChatGPT, Stable Diffusion, and Sora, the world has witnessed tremendous changes driven by the rapid development of generative artificial intelligence (GAI). Beyond applications in text, speech, image, and video creation, deep generative models (DGMs) underpinning these cutting-edge technologies have also been employed by domain researchers to address scientific and engineering challenges. This paper aims to fill a gap in the research community by providing a systematic review of how DGMs have been utilized in energy system applications. After introducing four most popular DGMs, we review and categorize 196 research articles into five focus areas: data generation, forecasting, situational awareness, modeling, and optimal decision-making. Through this classification, we uncover trends in how DGMs are employed for each type of problem, highlighting GAI techniques that contribute to breakthroughs over traditional methods. We discuss limitations in existing literature, engineering challenges, and propose future directions, all tailored to the unique nature of problems in energy system engineering. Our goal is to offer insights for energy system domain researchers, providing a comprehensive view of existing studies and potential future opportunities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Stacked networks improve physics-informed training: Applications to neural networks and deep operator networks

Physics-informed neural networks and operator networks have shown promise for effectively solving equations modeling physical systems. However, these networks can happen to be difficult or impossible to train accurately. Here, we present a novel multifidelity framework for stacking physics-informed neural networks and operator networks that facilitates training. We successively build a chain of networks, where the output at one step can act as a low-fidelity input for training a longer chain, gradually increasing the expressivity of the learnt model. The equations imposed at each step of the iterative process can be the same or different (akin to simulated annealing). The iterative (stacking) nature of the proposed method allows us to learn progressively features of a solution which could have been hard to learn directly. Through benchmark problems including a nonlinear pendulum, the wave equation, and the viscous Burgers equation, we show how stacking can be used to improve the accuracy and reduce the required size of physics-informed neural networks and operator networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Bridging the gap between experiments and simulations using machine learning

The physics of inertial confinement fusion is rich and complex. Simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this work we use deep learning to build a fast emulator of experiments. To facilitate the development of the deep-learning model, an autoencoder is used to reduce the dimensionality of the input space. Two deep learning models are developed. One model is trained on a vast array of simulation data and is subsequently calibrated to expensive and limited experimental data using a technique known as “transfer learning.” The other model is trained on a statistical model and is subsequently calibrated using experimental data. A comparative study of the two predictive models is carried out. The models potentially reproduce key experimental observables with high accuracy and unprecedented inference times relative to those achieved with simulation codes. These models facilitate rapid exploration of a high dimensional input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis

Understanding fungal lipid biology and metabolism is critical for antifungal target discovery as lipids play central roles in cellular processes. Nuances in lipid structural differences can significantly impact their functions, making it necessary to characterize lipids in detail to enable and understanding of their roles in these complex systems. In particular, lipid double bond (DB) locations are an important component of lipid structure that can only be determined using a few specialized analytical techniques. Ozone-induced dissociation mass spectrometry (OzID-MS) is one such technique that uses ozone to break lipid DBs, producing pairs of characteristic fragments that allow the determination of DB positions. In this work we apply OzID-MS and LipidOz software to analyze the complex lipids of Saccharomyces cerevisiae yeast strains transfected with different fatty acid desaturases from Histoplasma capsulatum to determine the specific unsaturated lipids produce. The automated data analysis in LipidOz made the determination of DB positions from this large dataset more practical, but manual verification for all targets was still time-consuming. The DL model reduces manual involvement in data analysis, but since it was trained using mammalian lipid extracts, the prediction accuracy on yeast-derived data was reduced. We addressed both shortcomings by retraining the DL model to act as a pre-filter to prioritize targets for automated analysis, providing confident manually verified results but requiring less computational time and manual effort. Our workflow resulted in the determination of novel DB positions and enzymatic specificity.

mass spectrometry, deep learning, Lipidomics, doub↗
DOE OSTI2026

AI-Ready Control System for the Fermilab Accelerator Complex

Reliable, high-intensity operation of the Fermilab Accelerator Complex is critical to the success of the Long-Baseline Neutrino Facility and Deep Underground Neutrino Experiment. We describe the requirements and infrastructure necessary to support routine use of artificial intelligence and machine learning (AI/ML) in the accelerator control system. Three capabilities are identified: a machine learning operations (MLOps) framework standardizing the lifecycle of AI/ML automation from data management through deployment and monitoring; a data quality framework defining and enforcing standards required to build trustworthy AI/ML applications; and workflow integration with large language models to assist physicists, engineers, and operators with information retrieval, code development, and routine analysis. Use cases spanning beam diagnostics, beam control, and support system automation illustrate the technical requirements across the complex.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Meeting Global Health Needs via Infectious Disease Forecasting: Development of a Reliable Data-Driven Framework

Infectious diseases (IDs) have a significant detrimental impact on global health. Timely and accurate ID forecasting can result in more informed implementation of control measures and prevention policies. To meet the operational decision-making needs of real-world circumstances, we aimed to build a standardized, reliable, and trustworthy ID forecasting pipeline and visualization dashboard that is generalizable across a wide range of modeling techniques, IDs, and global locations. We forecasted 6 diverse, zoonotic diseases (brucellosis, campylobacteriosis, Middle East respiratory syndrome, Q fever, tick-borne encephalitis, and tularemia) across 4 continents and 8 countries. We included a wide range of statistical, machine learning, and deep learning models (n=9) and trained them on a multitude of features (average n=2326) within the One Health landscape, including demography, landscape, climate, and socioeconomic factors. The pipeline and dashboard were created in consideration of crucial operational metrics—prediction accuracy, computational efficiency, spatiotemporal generalizability, uncertainty quantification, and interpretability—which are essential to strategic data-driven decisions. While no single best model was suitable for all disease, region, and country combinations, our ensemble technique selects the best-performing model for each given scenario to achieve the closest prediction. For new or emerging diseases in a region, the ensemble model can predict how the disease may behave in the new region using a pretrained model from a similar region with a history of that disease. The data visualization dashboard provides a clean interface of important analytical metrics, such as ID temporal patterns, forecasts, prediction uncertainties, and model feature importance across all geographic locations and disease combinations. As the need for real-time, operational ID forecasting capabilities increases, this standardized and automated platform for data collection, analysis, and reporting is a major step forward in enabling evidence-based public health decisions and policies for the prevention and mitigation of future ID outbreaks.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

SetBERT: the deep learning platform for contextualized embeddings and explainable predictions from high-throughput sequencing

MOTIVATION: High-throughput sequencing (HTS) is a modern sequencing technology used to profile microbiomes by sequencing thousands of short genomic fragments from the microorganisms within a given sample. This technology presents a unique opportunity for artificial intelligence to comprehend the underlying functional relationships of microbial communities. However, due to the unstructured nature of HTS data, nearly all computational models are limited to processing DNA sequences individually. This limitation causes them to miss out on key interactions between microorganisms, significantly hindering our understanding of how these interactions influence the microbial communities as a whole. Furthermore, most computational methods rely on post-processing of samples which could inadvertently introduce unintentional protocol-specific bias. RESULTS: Addressing these concerns, we present SetBERT, a robust pre-training methodology for creating generalized deep learning models for processing HTS data to produce contextualized embeddings and be fine-tuned for downstream tasks with explainable predictions. By leveraging sequence interactions, we show that SetBERT significantly outperforms other models in taxonomic classification with genus-level classification accuracy of 95%. Furthermore, we demonstrate that SetBERT is able to accurately explain its predictions autonomously by confirming the biological-relevance of taxa identified by the model. AVAILABILITY AND IMPLEMENTATION: All source code is available at https://github.com/DLii-Research/setbert. SetBERT may be used through the q2-deepdna QIIME 2 plugin whose source code is available at https://github.com/DLii-Research/q2-deepdna.

Ludwig, David W↗