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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

Explainable AI classification for parton density theory

Quantitatively connecting properties of parton distribution functions (PDFs, or parton densities) to the theoretical assumptions made within the QCD analyses which produce them has been a longstanding problem in HEP phenomenology. To confront this challenge, we introduce an ML-based explainability framework, XAI4PDF, to classify PDFs by parton flavor or underlying theoretical model using ResNet-like neural networks (NNs). By leveraging the differentiable nature of ResNet models, this approach deploys guided backpropagation to dissect relevant features of fitted PDFs, identifying x-dependent signatures of PDFs important to the ML model classifications. By applying our framework, we are able to sort PDFs according to the analysis which produced them while constructing quantitative, human-readable maps locating the x regions most affected by the internal theory assumptions going into each analysis. This technique expands the toolkit available to PDF analysis and adjacent particle phenomenology while pointing to promising generalizations.

Artificial Intelligence↗
DOE OSTI2024

UFNet: Joint U-Net and Fully Connected Neural Network to Bias Correct Precipitation Predictions from

Paper information. Shuang Yu, Indrasis Chakraborty, Gemma J. Anderson, Donald D. Lucas, Yannic Lops, and Daniel Galea. UFNet: Joint U-Net and fully connected neural network to bias correct precipitation predictions from climate models. Artificial Intelligence for the Earth Systems, 2024. Overview. This work develops the UFNet methodology to correct E3SM historical precipitation projection bias. The UFNet deep learning framework consists of a two-part architecture: a U-Net convolutional network to capture the spatiotemporal distribution of precipitation and a fully connected network to capture the distribution of higher-order statistics. The joint network, termed UFNet, can simultaneously improve the spatial structure of the modeled precipitation and capture the distribution of extreme precipitation values. Below we provide guidance for applying UFNet to correct the Energy Exascale Earth System Model (E3SM; Golaz et al. 2019) daily precipitation projection over the contiguous United States (CONUS). Getting started 1. Obtain the historical climate simulation and observation data. The E3SM historical simulation data are available through https://aims2.llnl.gov/search/cmip6/. The CPC unified gauge-based analysis of daily precipitation can be found through https://psl.noaa.gov/data/gridded/data.cpc.globalprecip.html. The ECMWF atmospheric reanalysis of the 20th century (ERA-20C) data are available through https://www.ecmwf.int/en/forecasts/datasets/reanalysis-datasets/era-20c. The spatial resolution of E3SM and observed datasets are both regridded to a common 1° resolution grid using conservative interpolation. The regridded E3SM, CPC and ERA-20C with 1° resolution can be found throught ./data/. 2. Train the fully connected network (DNN) Python train_dnn.py 3. Train the UFNet Python train_ufnet.py 4. Evaluation and compared with the baseline Python evaluation.py

Lucas, DonaldD↗
DOE OSTI2024

Enhancing Fluid Flow Pressure and Saturation Prediction Accuracy and Reducing Uncertainty with Committee Machine – Illinois Basin Decatur Project (IBDP) as a Case Study

Presentation at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. Carbon capture and storage (CCS) is a way to play a critical role in the global transition to a low-emission economy. Current progress is hampered by a number of factors, among which the lack of risk-informed design tools and decision support frameworks is seen as a major roadblock. Significant interest exists in using artificial intelligence to accelerate CCS site feasibility studies, as well as to facilitate the permit application process. Existing works commonly train a single deep learning model. This work investigates the feasibility of using a conventional ensemble learning (committee machine) technique to further improve prediction accuracy. Ensemble-based algorithms generally improve over individual base learners in terms of robustness and accuracy. Deep ensembles, however, are time-consuming to create and train. A pragmatic question is whether small-sized ensembles may lead to prediction improvement. Here we evaluated the efficacy of an ensemble learning technique using the latent spectral model (LSM), an efficient deep neural operator algorithm, as base learners. Preliminary results, obtained using the Illinois Basin-Decatur Project (IBDP) carbon sequestration data/model, show that small-sized ensembles can improve prediction over the base learners, achieving prediction accuracy of ~1.6 psi root mean square error (RMSE) on pressure (relative the average reservoir pressure of 3150 psi), and less than 1.3% for saturation.

Sun, Alexander↗
DOE OSTI2024

Enhancing Fluid Flow Pressure and Saturation Prediction Accuracy and Reducing Uncertainty with Committee Machine – Illinois Basin Decatur Project (IBDP) as a Case Study

This is the conference paper accompanying an oral presentation at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. Carbon capture and storage (CCS) is a way to play a critical role in the global transition to a low-emission economy. Current progress is hampered by a number of factors, among which the lack of risk-informed design tools and decision support frameworks is seen as a major roadblock. Significant interest exists in using artificial intelligence to accelerate CCS site feasibility studies, as well as to facilitate the permit application process. Existing works commonly train a single deep learning model. This work investigates the feasibility of using a conventional ensemble learning (committee machine) technique to further improve prediction accuracy. Ensemble-based algorithms generally improve over individual base learners in terms of robustness and accuracy. Deep ensembles, however, are time-consuming to create and train. A pragmatic question is whether small-sized ensembles may lead to prediction improvement. Here we evaluated the efficacy of an ensemble learning technique using the latent spectral model (LSM), an efficient deep neural operator algorithm, as base learners. Preliminary results, obtained using the Illinois Basin-Decatur Project (IBDP) carbon sequestration data/model, show that small-sized ensembles can improve prediction over the base learners, achieving prediction accuracy of ~1.6 psi root mean square error (RMSE) on pressure (relative the average reservoir pressure of 3150 psi), and less than 1.3% for saturation.

Sun, Alexander↗
DOE OSTI2025

Explainable artificial intelligence relates perovskite luminescence images to current-voltage metrics

As the demand for low-cost, high-efficiency solar energy technologies grows, metal halide perovskite (MHP) solar cells have emerged as a promising candidate for next-generation photovoltaics due to their high power conversion efficiencies. However, their poor durability and issues with manufacturing consistency remain significant barriers to commercialization. In this work, we develop deep learning models to support materials characterization and provide insight into features and processes influencing performance. The models are trained using transfer learning of a pretrained model to predict relevant current-voltage (IV) metrics based on different combinations of input electroluminescence (EL) and photoluminescence (PL) images of MHP devices. We examine which image types are most informative in accurately predicting different IV metrics. Additionally, we use explainable artificial intelligence (XAI) techniques to provide insights into specific spatial features in the devices that drive differences in performance. We find that stabilized luminescence images (e.g. those collected after biasing the devices for at least 1 min) are better for predicting metrics of open-circuit voltage (by PL) and short-circuit current (by PL with EL), but that predicting fill factor and overall power output may use the time-evolution of EL images. Based on attribution masks generated by integrated gradients for each device performance metric, we further suggest different loss mechanisms associated with categories of large and small spatial defects. Overall, this case study highlights the potential applicability of XAI methodology for streamlining MHP device analysis and accelerating detailed understanding of the relationships between spatial defects and impacts on performance.

14 SOLAR ENERGY↗
DOE OSTI2025

Self-adaptive weights based on balanced residual decay rate for physics-informed neural networks and deep operator networks

Physics-informed deep learning has emerged as a promising alternative for solving partial differential equations. However, for complex problems, training these networks can still be challenging, often resulting in unsatisfactory accuracy and efficiency. In this work, we demonstrate that the failure of plain physics-informed neural networks arises from the significant discrepancy in the convergence rate of residuals at different training points, where the slowest convergence rate dominates the overall solution convergence. Based on these observations, we propose a pointwise adaptive weighting method that balances the residual decay rate across different training points. The performance of our proposed adaptive weighting method is compared with current state-of-the-art adaptive weighting methods on benchmark problems for both physics-informed neural networks and physics-informed deep operator networks. In conclusion, through extensive numerical results we demonstrate that our proposed approach of balanced residual decay rates offers several advantages, including bounded weights, high prediction accuracy, fast convergence rate, low training uncertainty, low computational cost, and ease of hyperparameter tuning.

Balanced convergence rate↗
DOE OSTI2024

Data-Efficient Dimensionality Reduction and Surrogate Modeling of High-Dimensional Stress Fields

Tensor datatypes representing field variables like stress, displacement, velocity, etc., have increasingly become a common occurrence in data-driven modeling and analysis of simulations. Numerous methods [such as convolutional neural networks (CNNs)] exist to address the meta-modeling of field data from simulations. As the complexity of the simulation increases, so does the cost of acquisition, leading to limited data scenarios. Modeling of tensor datatypes under limited data scenarios remains a hindrance for engineering applications. Here, in this article, we introduce a direct image-to-image modeling framework of convolutional autoencoders enhanced by information bottleneck loss function to tackle the tensor data types with limited data. The information bottleneck method penalizes the nuisance information in the latent space while maximizing relevant information making it robust for limited data scenarios. The entire neural network framework is further combined with robust hyperparameter optimization. We perform numerical studies to compare the predictive performance of the proposed method with a dimensionality reduction-based surrogate modeling framework on a representative linear elastic ellipsoidal void problem with uniaxial loading. The data structure focuses on the low-data regime (fewer than 100 data points) and includes the parameterized geometry of the ellipsoidal void as the input and the predicted stress field as the output. The results of the numerical studies show that the information bottleneck approach yields improved overall accuracy and more precise prediction of the extremes of the stress field. Additionally, an in-depth analysis is carried out to elucidate the information compression behavior of the proposed framework.

artificial intelligence↗
DOE OSTI2024

Demystifying Cyberattacks: Potential for Securing Energy Systems With Explainable AI : Preprint

Modernization of energy systems has led to in- creased interactions among multiple critical infrastructures and diverse stakeholders making the challenge of operational decision making more complex and at times beyond cognitive capabilities of human operators. The state-of-the-art machine learning and deep learning approaches show promise of supporting users with complex decision-making challenges, such as those occurring in our rapidly transforming cyber-physical energy systems. However, successful adoption of data-driven decision support technology for critical infrastructure will be dependent on the ability of these technologies to be trustworthy and contextually interpretable. In this paper, we investigate the feasibility of implementing XAI for interpretable detection of cyberattacks in the energy system. Leveraging a proof-of-concept simulation use case of detection of a data falsification attack on a photovoltaic system using XGBoost algorithm, we demonstrate how Local Interpretable Model-Agnostic Explanations (LIME), a flavor XAI approach, can help provide contextual and actionable interpretation of cyberattack detection.

artificial intelligence↗
DOE OSTI2025

Leveraging artificial intelligence and advanced food processing techniques for enhanced food safety, quality, and security: a comprehensive review

Artificial intelligence is emerging as a transformative force in addressing the multifaceted challenges of food safety, food quality, and food security. This review synthesizes advancements in AI-driven technologies, such as machine learning, deep learning, natural language processing, and computer vision, and their applications across the food supply chain, based on a comprehensive analysis of literature published from 1990 to 2024. AI enhances food safety through real-time contamination detection, predictive risk modeling, and compliance monitoring, reducing public health risks. It improves food quality by automating defect detection, optimizing shelf-life predictions, and ensuring consistency in taste, texture, and appearance. Furthermore, AI addresses food security by enabling resource-efficient agriculture, yield forecasting, and supply chain optimization to ensure the availability and accessibility of nutritious food resources. This review also highlights the integration of AI with advanced food processing techniques such as high-pressure processing, ultraviolet treatment, pulsed electric fields, cold plasma, and irradiation, which ensure microbial safety, extend shelf life, and enhance product quality. Additionally, the integration of AI with emerging technologies such as the Internet of Things, blockchain, and AI-powered sensors enables proactive risk management, predictive analytics, and automated quality control. By examining these innovations' potential to enhance transparency, efficiency, and decision-making within food systems, this review identifies current research gaps and proposes strategies to address barriers such as data limitations, model generalizability, and ethical concerns. These insights underscore the critical role of AI in advancing safer, higher-quality, and more secure food systems, guiding future research and fostering sustainable food systems that benefit public health and consumer trust.

AI↗
DOE OSTI2025

Active Learning Surrogates for Integrating Electron Microscopy and Computational Insights from Simulations in Autonomous Experiments

Artificial Intelligence (AI) combined with simulations and experiments has great potential to accelerate scientific discovery across technology and pharmaceuticals. However, the gap between simulations and experiments is challenging due to disparities in time and scale, making it difficult to estimate properties like energy and electronic states from experiments, and to provide feedback based on theoretical insights.Our research addresses the challenge by developing unique deep kernel based surrogate models that learns from microscopic images, mapping structural features to energy differences from defect formation. We start with full-training using simulated images to determine optimal settings, establishing a baseline for active learning. Using these settings from the baseline, active learning is trained, and predicts structures along simulation trajectories based on uncertainty and energetic stability, thus reducing data requirements, simulation time and computational costs. The results demonstrate that the model achieves a low average error margin of approximately 0.03 meV, indicating good performance. To enhance feature extraction and reconstruction capabilities, we developed an autoencoder-decoder as additional surrogate to create latent space to capture essential features, enabling precise comparisons between simulations and experiments. The results from this model achieved a reconstruction loss of around 0.2 and accurately reconstructed molecular structures.Overall, this work advances the steering of experiments through computational simulations by employing a surrogate models that actively predicts the trajectories of structural evolution, achieving time-to-solution comparable to experimental measurements.

Saranathan, Gayathri [Hewlett-Packard]↗
DOE OSTI2025

An Advanced Machine Learning and Artificial Intelligence System for Demonstrating Radiation Regulatory Compliance in DOE Accelerator Facilities

In this Phase II proposal, Applied Research LLC (ARLLC), Thomas Jefferson National Accelerator Facility (Jefferson Lab), and Old Dominion University (ODU) propose the combination of domain knowledge (beam characteristics, fixed structural shielding, earthen burden (the soil and foliage added to the dome of the experimental halls as additional shielding), etc.), machine learning (ML) and/or artificial intelligence (AI) to correlate a variety of multi-modal onsite signals and the radiation fields seen in accessible areas of the accelerator site and the site boundary. The ML/AI will consider the complex influence of environmental parameters affecting the radon contribution of the measurements, focusing on actual data obtained from Jefferson Lab. In Phase I, the coded beam and location data were fed into a deep learning model to predict doses at several designated locations in Jefferson Lab’s facility. Moreover, a dense radiation map was generated using only a sparse collection of the samples in a facility. In Phase II, we will develop a software prototype containing a radiation prediction algorithm, dense radiation map algorithms, and background noise prediction algorithms, with actual data used to evaluate the prototype. This work will provide a framework for evaluation of radiation measurement results around the site based on learned responses. In addition, the proposed approach allows more granular mapping of radiation levels. Better understanding and communication of these levels is related to the overall approach in keeping doses to personnel ALARA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Investigating permafrost carbon dynamics in Alaska with artificial intelligence

Abstract Positive feedbacks between permafrost degradation and the release of soil carbon into the atmosphere impact land–atmosphere interactions, disrupt the global carbon cycle, and accelerate climate change. The widespread distribution of thawing permafrost is causing a cascade of geophysical and biochemical disturbances with global impacts. Currently, few earth system models account for permafrost carbon feedback (PCF) mechanisms. This research study integrates artificial intelligence (AI) tools and information derived from field-scale surveys across the tundra and boreal landscapes in Alaska. We identify and interpret the permafrost carbon cycling links and feedback sensitivities with GeoCryoAI, a hybridized multimodal deep learning (DL) architecture of stacked convolutionally layered, memory-encoded recurrent neural networks (NN). This framework integratesin-situmeasurements and flux tower observations for teacher forcing and model training. Preliminary experiments to quantify, validate, and forecast permafrost degradation and carbon efflux across Alaska demonstrate the fidelity of this data-driven architecture. More specifically, GeoCryoAI logs the ecological memory and effectively learns covariate dynamics while demonstrating an aptitude to simulate and forecast PCF dynamics—active layer thickness (ALT), carbon dioxide flux (CO 2 ), and methane flux (CH 4 )—with high precision and minimal loss (i.e. ALT RMSE : 1.327 cm [1969–2022]; CO 2 RMSE : 0.697µmolCO 2 m −2 s −1 [2003–2021]; CH 4 RMSE : 0.715 nmolCH 4 m −2 s −1 [2011–2022]). ALT variability is a sensitive harbinger of change, a unique signal characterizing the PCF, and our model is the first characterization of these dynamics across space and time.

Environmental Sciences & Ecology↗
DOE OSTI2026

Mitigating Algorithmic Bias in Cancer Site Classification Models

Purpose Integrating artificial intelligence in cancer diagnostics has improved tumor classification beyond rule-based systems. Despite these advancements, these models may still encode demographic biases. We conducted a large-scale, applied bias-probing study of a deep learning–based cancer site classifier to quantify race information encoded in document embeddings. We then evaluated how performance changes when race-correlated embedding dimensions are removed in a post-training sensitivity analysis. Methods The cancer site classifier was trained using 3.5 million electronic cancer pathology reports from six of the National Cancer Institute's SEER registries. We trained a hierarchical self-attention network to generate 400-dimensional document embeddings. These embeddings were used to train two downstream, gradient-boosted decision tree classifiers: one to classify the cancer sites and another to predict racial categories. We identified overlapping features by intersecting the top 50 feature-importance rankings from the site and race models and computed their cumulative feature importance in each model. As a post hoc sensitivity analysis, we progressively pruned these overlapping dimensions, retrained the site model, and compared overall macro-F1 and accuracy, race-stratified macro-F1, and group fairness metrics on the basis of demographic parity and equalized odds before and after pruning. Results The analysis revealed minimal feature overlap between the cancer site and race prediction models, and the cumulative importance scores indicated a negligible influence of racial information on clinical predictions. Post-training pruning of overlapping features did not compromise the models' diagnostic accuracy, with a 0.07% loss in accuracy. Conclusion Our findings demonstrate that HiSAN-generated embeddings from SEER data can be used effectively in cancer site classification without significant demographic bias influencing the outcomes. Post-training pruning therefore functions as a practical audit and sensitivity check.

Shivanna, Abhishek [ORNL] (ORCID:0009000665228593)↗
DOE OSTI2024

Energy Materials Chemistry Integrating Theory, Experiment and Data Science (Final Report)

The Energy Materials Chemistry Integrating Theory, Experiment and Data Science (EM-CITED) project is a multidisciplinary research effort focused on accelerating discovery of scientific knowledge via incorporation of data science and artificial intelligence in materials chemistry research. The project aims to advance materials chemistry-aware data science to unify theory and experiment knowledge streams. The work resulted in foundational AI frameworks for materials chemistry – Deep Reasoning Networks (DRNets), Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP), and Material-to-Spectrum (Mat2Spec) prediction – as well as a host of strategies for accelerated scientific discoveries through principled incorporation of data science in computational and experimental research.

36 MATERIALS SCIENCE↗
DOE OSTI2025

QCD Theory Meets Information Theory

We present a novel technique to incorporate precision calculations from quantum chromodynamics into fully differential particle-level Monte Carlo simulations. By minimizing an information-theoretic quantity subject to constraints, our reweighted Monte Carlo incorporates systematic uncertainties absent in individual Monte Carlo predictions, achieving consistency with the theory input in precision and its estimated systematic uncertainties. Our method can be applied to arbitrary observables known from precision calculations, including multiple observables simultaneously. It generates strictly positive weights, thus offering a clear path to statistically powerful and theoretically precise computations for current and future collider experiments. As a proof of concept, we apply our technique to event-shape observables at electron-positron colliders, leveraging existing precision calculations of thrust. Our analysis highlights the importance of logarithmic moments of event shapes, which have not been previously studied in the collider physics literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

MSD CoP Webinar: AI and Extreme Events - Overcoming Data Challenges for Improved Characterization of Climate Extremes

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Abstract: Artificial Intelligence (AI) models require large volumes of data for training and testing. Data requirements present challenges for using AI to explore extreme events with limited observational data. This webinar will showcase two innovative methods developed by part of the European Climate Intelligence (CLINT) project to overcome data challenges and harness AI to improve our understanding of climate extremes. Dr. Ascenso will present his research on data augmentation methods to improve estimates of tropical cyclones using satellite data. His presentation will review established methods for data augmentation and explore opportunities and challenges for using generative AI to generate images of extreme, life-threatening tropical cyclones. Next, Dr. Plesiat will present his research on deep learning techniques to overcome limited observational data sets. His presentation will illustrate deep learning methods to develop AI reconstructions of four climate indices across Europe. Presenters : Dr. Guido Ascenso (post-doctoral researcher, Politecnico di Milano); Dr. Étienne Plésiat (German Climate Computing Centre - DKRZ) Moderator(s): Stefano Galelli (MSD CoP WG Co-Lead), David Gold (MSD CoP WG Co-Lead), Jillian Sturtevant (MSD CoP WG Communications Officer), Matteo Giuliani (Politecnico di Milano, MSD CoP WG Member, Moderator and Organizer) This webinar was held on: October 11, 2024 from 11AM - 1PM ET

AI↗
DOE OSTI2025

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Leveraging public AI tools to explore systems biology resources in mathematical modeling

Predictive mathematical modeling is an essential part of systems biology and is interconnected with information management. Systems biology information is often stored in specialized formats to facilitate data storage and analysis. These formats are not designed for easy human readability and thus require specialized software to visualize and interpret results. Therefore, comprehending modeling and underlying networks and pathways is contingent on mastering systems biology tools, which is particularly challenging for users with no or little background in data science or system biology. To address this challenge, we investigated the usage of public Artificial Intelligence (AI) tools in exploring systems biology resources in mathematical modeling. We tested public AI’s understanding of mathematics in models, related systems biology data, and the complexity of model structures. Our approach can enhance the accessibility of systems biology for non-system biologists and help them understand systems biology without a deep learning curve.

59 BASIC BIOLOGICAL SCIENCES↗