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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

Catalyst-Vision (PEM Catalyst Layer Image Analysis Tool) [SWR-25-100]

Catalyst-Vision (PEM Catalyst Layer Image Analysis Tool) provides an advanced Python-based tool, primarily designed for use in a Jupyter/Colab notebook, for the quantitative morphological analysis of pre-segmented shapes. While developed for analyzing PEM catalyst layers from microscopy, its methodology is suitable for characterizing any grayscale object provided on a uniform white background. The tool uses a robust computer vision pipeline based on the Euclidean Distance Transform and skeletonization to accurately measure local thickness and tortuosity, providing a comprehensive characterization of an object's geometry and internal texture. If you find this code useful, please cite our preprint as: Chan, Ai-Lin and Hayden, Steven and Harvey, Steven P. and Smeaton, Michelle and Okrucky, Caleb and Watt, John and Ulična, Soňa and Spurgeon, Steven and Jungjohann, Katherine and Alia, Shaun, Mechanism-informed breakdown: understanding degradation by controlling voltage hold patterns in PEM water electrolyzers. Preprint (2025).

Spurgeon, Steven [National Laboratory of the Rocki↗
DOE OSTI2021

Chapter 18: Learning and Tracking Ad Hoc Fiducial Markers in Spatial Augmented Reality

We describe a spatial augmented reality system with a tangible user interface used to control computer simulations of complex systems. In spatial augmented reality, the user’s physical space is augmented with projected imagery, blending real objects with projected information, and a tangible user interface enables users to manipulate physical objects as controllers for interactive visualizations. Our system learns ad hoc objects in the user’s environment as fiducial markers (i.e., objects that are visually recognized and tracked). When combined with simulation and visualization tools, these interfaces allow the user to control simulations or ensembles of simulations via physical objects using apt metaphors. While other research has leveraged the use of depth cameras, our system enables the use of standard cameras in readily available smartphones and webcams and has an implementation that runs completely in JavaScript in the web browser. We discuss the prerequisite object-recognition requirements for such tangible user interfaces and describe computer-vision and machine-learning algorithms meeting those requirements. We conclude by presenting example applications, which are also available online.

energy distribution↗
DOE OSTI2026

A Smart Vision-Aided RICH (Robotic Interface Control and Handling) System for VULCAN

High-flux neutron beams and high-efficiency detectors enable rapid neutron diffraction measurements at the Engineering Materials Diffractometer (VULCAN) at the Spallation Neutron Source (SNS), Oak Ridge National Laboratory (ORNL). To optimize beam time utilization, efficient sample exchange, alignment, and automated measurements are essential. Recent advances in artificial intelligence (AI) have expanded the capabilities of robotic systems. Here, we report the development of a Robotic Interactive Control and Handling (RICH) system for sample handling at VULCAN, designed to support high-throughput experiments and reduce overhead time. The RICH system employs a six-axis desktop robot integrated with AI-based computer vision models capable of recognizing and localizing samples in real time from instrument and depth-resolving cameras. Vision algorithms combine these detections to align samples with designated measurement positions or place them within complex sample environments such as furnaces. This integration of machine learning-assisted vision with robotic handling demonstrates the feasibility of autonomous sample detection and preparation, offering a pathway toward fully unmanned neutron scattering experiments.

automation↗
DOE OSTI2019

Data and Models: A Framework for Advancing AI in Science

On June 5, 2019, the Office of Science (SC) organized a one-day roundtable to focus on enhancing access to high-quality and fully traceable research data, models, and computing resources to increase the value of such resources for artificial intelligence (AI) research and development and the SC mission.1 In this report, we consider AI to be inclusive of, for example, machine learning (ML), deep learning (DL), neural networks (NN), computer vision, and natural language processing (NLP). We consider “data for AI” to mean the digital artifacts used to generate AI models and/or employed in combination with AI models during inference. In part, this roundtable was motivated by the recognition that a large portion of science data currently are not well suited for AI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Neural-based time series forecasting of loss of coolant accidents in nuclear power plants

During the last few years, deep learning in neural networks has demonstrated impressive successes in the areas of computer vision, speech and image recognition, text generation, and many others. However, sensitive engineering areas such as nuclear engineering benefited less from these efficient techniques. In this work, deep learning expert systems are utilized to model and predict time series progression of a design-basis nuclear accident, featuring a loss of coolant accident. Two major findings are accomplished in this work. First, the ability to train expert systems with high accuracy, which could help nuclear power plant operators to figure out plant responses during the accident. Second, building fast, efficient, and accurate deep models to simulate nuclear phenomena, which could be valuable to nuclear computational science. In this work, large amount of time series data is obtained from simulation tools by simulating different conditions of the base-case/nominal accident scenario. Four critical outputs/responses are monitored during the accident (e.g. temperature, pressure, break flow rate, water level). Two approaches are adopted in this work. The first approach is to use feedforward deep neural networks (DNN) to fit all time steps and outputs in a single model. The second approach is to use long short-term memory (LSTM) to fit all time steps together for each reactor response separately. Both DNN and LSTM demonstrate very good performance in predicting the test and base-case scenarios, with accuracy as low as 92% and as high as 99%, where these test scenarios are unknown to the expert systems and are not included in the model training. In addition, both approaches demonstrate a significant reduction in computational costs, as the deep expert system is able to accurately predict the accident 100,000 times faster than the original simulation tool. Given sufficient data, the methodology adopted in this study demonstrates that DNN/LSTM expert systems can be used as a decision support system to model advanced time series phenomena within nuclear power plants with high accuracy and negligible computational costs.

42 ENGINEERING↗
DOE OSTI2021

Image Analysis: Comparison Metrics

Despite an increased reliance on computational modeling in engineering and physics, graphically comparing computational and experimental results has often been qualitative, via a so-called ‘viewgraph norm’. Image recognition, computer vision and artificial intelligence (AI) are fields of study in themselves and rapidly progressing, but relying on AI to grade image similarity evokes a notion of asking for an expert judgement, which could be seen as an artificial version of the viewgraph norm. It is, therefore, desirable to use simpler metrics which are more tractable and unambiguous, even though they may not be as ‘intelligent.’ In this document, a few metrics are studied by systematically altering an image and their implications are analyzed

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Layer-wise Imaging Dataset from Powder Bed Additive Manufacturing Processes for Machine Learning Applications (Peregrine v2022-10.1)

This release consists of six datasets which together include multi-modal layer-wise powder bed images from two different powder bed printing technologies. These datasets are designed primarily to facilitate the development and testing of new computer vision and machine learning based anomaly and defect detection algorithms. The authors provide both training data with corresponding ground truth pixel masks and evaluation data with corresponding baseline prediction pixel masks made by a trained neural network. The laser powder bed fusion (L-PBF) datasets are sourced from EOS M290 and AddUp FormUp 350 printers and the binder jet (BJ) dataset is sourced from an ExOne M-Flex printer. The materials represented in these datasets include 17-4 PH Stainless Steel, GammaPrint-700, Inconel 718, Maraging Steel, and H13 Steel. The sensor imaging modalities represented include visible-light (VL), temporally-integrated (i.e., long duration exposure) near-infrared (TI-NIR), and wide-band infrared (IR). To download the dataset: (1) Create a Globus account. (2) Create a Globus Endpoint on your computer. (3) Transfer the dataset from the OLCF DOI-DOWNLOADS Collection to your Collection. Common troubleshooting steps: (a) Confirm that the transfer is going from OLCF DOI-DOWNLOADS to your Collection. (b) Create an exception for Globus in your antivirus software so that it can create an Endpoint. (c) Manually create a Globus access directory (where the data will be downloaded) by going to the Preferences > Access tab.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advanced Research Directions on AI for Science, Energy, and Security: Report on Summer 2022 Workshops

Over the past decade, fundamental changes in artificial intelligence (AI)—from foundational to applied—have delivered dramatic insights across a wide breadth of U.S. Department of Energy (DOE) mission space. AI is helping to augment and improve scientific and engineering workflows (e.g., for control, design, and dramatic performance gains through surrogate models) in national security, the Office of Science, and DOE’s applied energy programs. The progress and potential for AI in DOE science was captured in the 2020 “AI for Science” report from the DOE laboratory community in collaboration with academia and industry. Specific scientific areas ready to further leverage the power of AI ranged from the scale and performance of computational models to data analysis to creating new classes of observations using computer vision. Since that report, the scale and scope of scientific AI have accelerated, revealing new, emergent properties that yield insights that go beyond enabling opportunities to being potentially transformative in the way that scientific problems are posed and solved. Thus, under the guidance of both the Office of Science (SC) and the National Nuclear Security Administration (NNSA), the DOE national laboratories organized a series of workshops in 2022 to gather input on new and rapidly emerging opportunities and challenges of scientific AI. This 2023 report is a synthesis of those workshops. The scientific community believes AI can have a foundational impact on a broad range of DOE missions, including science, energy, and national security. Further, DOE has unique capabilities that enable the community to drive progress in scientific use of AI, building on long-standing DOE strengths and investments in computation, data, and communications infrastructure, spanning the Energy Sciences Network (ESnet), the Exascale Computing Project (ECP), and integrative programs such as the NNSA Office of Defense Programs Advanced Simulation and Computing (ASC) and the SC Scientific Discovery through Advanced Computing (SciDAC) programs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality

Abstract Deep neural networks (‘deep learning’) have emerged as a technology of choice to tackle problems in speech recognition, computer vision, finance, etc. However, adoption of deep learning in physical domains brings substantial challenges stemming from the correlative nature of deep learning methods compared to the causal, hypothesis driven nature of modern science. We argue that the broad adoption of Bayesian methods incorporating prior knowledge, development of solutions with incorporated physical constraints and parsimonious structural descriptors and generative models, and ultimately adoption of causal models, offers a path forward for fundamental and applied research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Encoder–decoder neural network for solving the nonlinear Fokker–Planck–Landau collision operator in XGC

An encoder–decoder neural network has been used to examine the possibility for acceleration of a partial integro-differential equation, the Fokker–Planck–Landau collision operator. This is part of the governing equation in the massively parallel particle-in-cell code XGC, which is used to study turbulence in fusion energy devices. The neural network emphasizes physics-inspired learning, where it is taught to respect physical conservation constraints of the collision operator by including them in the training loss, along with the ℓ 2 loss. In particular, network architectures used for the computer vision task of semantic segmentation have been used for training. A penalization method is used to enforce the ‘soft’ constraints of the system and integrate error in the conservation properties into the loss function. During training, quantities representing the particle density, momentum and energy for all species of the system are calculated at each configuration vertex, mirroring the procedure in XGC. This simple training has produced a median relative loss, across configuration space, of the order of 10 –4 , which is low enough if the error is of random nature, but not if it is of drift nature in time steps. The run time for the current Picard iterative solver of the operator is O(n 2 ), where n is the number of plasma species. As the XGC1 code begins to attack problems including a larger number of species, the collision operator will become expensive computationally, making the neural network solver even more important, especially since its training only scales as O(n). Here, a wide enough range of collisionality has been considered in the training data to ensure the full domain of collision physics is captured. An advanced technique to decrease the losses further will be subject of a subsequent report. Eventual work will include expansion of the network to include multiple plasma species.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Invertible neural networks for real-time control of extrusion additive manufacturing

Material extrusion additive manufacturing (AM) has enabled an elegant fabrication pathway for a vast material library. Nonetheless, each material requires optimization of printing parameters generally determined through significant trial-and-error testing. To eliminate arduous, iteration-based optimization approaches, many researchers have used machine learning (ML) algorithms which provide opportunities for automated process optimization. Here, in this work, we demonstrate the use of an ML-driven approach for real-time material extrusion print-parameter optimization through in-situ monitoring of printed line geometry. To do this, we use deep invertible neural networks (INNs) which can solve both forward and inverse, or optimization, problems using a single network. By combining in-situ computer vision and deep INNs, the printing parameters can be autonomously optimized to print a target line width in 1.2 s. Furthermore, defects that occur during printing can be rapidly identified and corrected autonomously. The methods developed and presented in this work eliminate user-intensive, time-consuming, and iterative parameter discovery approaches that currently limit accelerated implementation of extrusion-based AM processes. Furthermore, the presented approach can be generalized to provide real-time monitoring and optimization pathways for increasingly complex AM environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sparse Data Machine Learning Integration with Theory, Experiment and Uncertainty Quantification: Process-Structure-Property-Performance of Friction Deformation Processing

Computer vision and deep learning tools that advance the ability to establish processing-structure-property-performance (PSPP) relations are presented. The Bayesian binning method for image segmentation enables quantitative analysis of microstructural features in an automated way, while the analysis of shapes and relative orientation of these features reveals local deformation maps indicative of both, material flow and residual stresses due to materials processing. The deep learning method leads to the previous knowledge agnostic mapping of empirically observed microstructural zones in friction stir welding (FSW) process and synthetic microstructure generation capability that is statistically equivalent to experimentally collected data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Open Call LDRD: Physically Informed Autoencoders for Galactic Redshift Regression

Physical constraints have been suggested to make neural network models more generalizable, act scientifically plausible, and be more data-efficient over unconstrained baselines. In this report, we present preliminary work on evaluating the effects of adding soft physical constraints to computer vision neural networks trained to estimate the conditional density of redshift on input galaxy images for the Sloan Digital Sky Survey. We introduce physically motivated soft constraint terms that are not implemented with differential or integral operators. We frame this work as a simple ablation study where the effect of including soft physical constraints is compared to an unconstrained baseline. We compare networks using standard point estimate metrics for photometric redshift estimation, as well as metrics to evaluate how faithful our conditional density estimate represents the probability over the ensemble of our test dataset. We find no evidence that the implemented soft physical constraints are more effective regularizers than augmentation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A baseline structure inventory with critical attribution for the US and its territories

Leveraging high performance computing, remote sensing, geographic data science, machine learning, and computer vision, Oak Ridge National Laboratory has partnered with Federal Emergency Management Agency (FEMA) to build a baseline structure inventory covering the US and its territories to support disaster preparedness, response, and recovery. The dataset contains more than 125 million structures with critical attribution, and is ready to be used by federal agencies, local government and first responders to accelerate on-the-ground response to disasters, further identify vulnerable areas, and develop strategies to enhance the resilience of critical structures and communities. Data can be freely and openly accessed through Figshare data repository, ESRI’s Living Atlas or FEMA’s Geodata platform.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Data imbalance in drug response prediction: multi-objective optimization approach in deep learning setting

Abstract Drug response prediction (DRP) methods tackle the complex task of associating the effectiveness of small molecules with the specific genetic makeup of the patient. Anti-cancer DRP is a particularly challenging task requiring costly experiments as underlying pathogenic mechanisms are broad and associated with multiple genomic pathways. The scientific community has exerted significant efforts to generate public drug screening datasets, giving a path to various machine learning models that attempt to reason over complex data space of small compounds and biological characteristics of tumors. However, the data depth is still lacking compared to application domains like computer vision or natural language processing domains, limiting current learning capabilities. To combat this issue and improves the generalizability of the DRP models, we are exploring strategies that explicitly address the imbalance in the DRP datasets. We reframe the problem as a multi-objective optimization across multiple drugs to maximize deep learning model performance. We implement this approach by constructing Multi-Objective Optimization Regularized by Loss Entropy loss function and plugging it into a Deep Learning model. We demonstrate the utility of proposed drug discovery methods and make suggestions for further potential application of the work to achieve desirable outcomes in the healthcare field.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Automated Image Segmentation and Processing Pipeline Applied to X–Ray Computed Tomography Studies of Pitting Corrosion in Aluminum Wires

Understanding pitting corrosion is critical, yet its kinetics and morphology remain challenging to study from X-ray computed tomography (XCT) due to manual segmentation barriers. To address this, an automated pipeline leveraging deep learning for efficient large-scale XCT analysis is developed, revealing new corrosion insights. The pipeline enables pit segmentation, 3D reconstruction, statistical characterization, and a topological transformation for visualization. Here, the pipeline is applied to 87 648 XCT images capturing commercial purity aluminum (1100 Al) wire exposed to sodium chloride (NaCl) salt particles over a period of 122 h. The pipeline achieves complete feature extraction and statistical quantification across the entire XCT dataset, leveraging distributed computing environment for high efficiency. Global growth kinetics such as high-level stepwise sigmoidal volume loss patterns and granular individual pit developments are both captured for 36 detected pits. By combining automation, computer vision, and extensive XCT datasets, this research accelerates precise corrosion assessment to enable materials science discoveries at scale.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Concentric Spherical GNN for 3D Representation Learning

Learning 3D representations that generalize well to arbitrarily oriented inputs is a challenge of practical importance in applications varying from computer vision to physics and chemistry. We propose a novel multi-resolution convolutional architecture for learning over concentric spherical feature maps, of which the single sphere representation is a special case. Our hierarchical architecture is based on alternatively learning to incorporate both intra-sphere and inter-sphere information. We show the applicability of our method for two different types of 3D inputs, mesh objects, which can be regularly sampled, and point clouds, which are irregularly distributed. We also propose an efficient mapping of point clouds to concentric spherical images, thereby bridging spherical convolutions on grids with general point clouds. We demonstrate the effectiveness of our approach in improving state-of-the-art performance on 3D classification tasks with rotated data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Layer-wise Imaging Dataset from Powder Bed Additive Manufacturing Processes for Machine Learning Applications (Peregrine v2022-10)

This release consists of six datasets which together include multi-modal layer-wise powder bed images from two different powder bed printing technologies. These datasets are designed primarily to facilitate the development and testing of new computer vision and machine learning based anomaly and defect detection algorithms. The authors provide both training data with corresponding ground truth pixel masks and evaluation data with corresponding baseline prediction pixel masks made by a trained neural network. The laser powder bed fusion (L-PBF) datasets are sourced from EOS M290 and AddUp FormUp 350 printers and the binder jet (BJ) dataset is sourced from an ExOne M-Flex printer. The materials represented in these datasets include 17-4 PH Stainless Steel, DMREF, Inconel 718, Maraging Steel, and H13 Steel. The sensor imaging modalities represented include visible-light (VL), temporally-integrated (i.e., long duration exposure) near-infrared (TI-NIR), and wide-band infrared (IR).

36 MATERIALS SCIENCE↗