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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

AutoFocus: AI/ML-driven real-time wavefront diagnostics to autonomously align and optimize X-ray optics

We present an integrated system that combines advanced wavefront diagnostics with artificial intelligence (AI) to automate and optimize X-ray optics at synchrotron beamlines. This system couples real-time wavefront sensing with AI-driven control algorithms to achieve precise beam alignment, stabilization, and performance optimization. A key feature is the use of multi-fidelity transfer learning, which enables knowledge gained from both real-world beamline optimizations and ultra-realistic digital twin simulations to be effectively applied to in situ optimization. By leveraging multi-objective bayesian optimization, the system continuously refines its performance, reducing optimization time and minimizing the need for manual adjustments. Designed for seamless deployment, it operates with existing beamline hardware and provides an intuitive graphical interface. Initial deployments at the advanced photon source beamlines have demonstrated its ability to enhance beam stability, improve reproducibility, and significantly streamline alignment procedures. This AI-enhanced control framework represents a significant step toward fully autonomous beamline operation in next-generation synchrotron facilities.

Rebuffi, Luca [Argonne National Laboratory (ANL), ↗
DOE OSTI2025

Tandem neural network-based controller for x-ray bimorph mirrors

Nanometer-scale shape control of x-ray mirrors is crucial for coherent x-ray beam experiments at low-emittance synchrotron beamline instruments. Piezoelectric bimorph mirrors offer adaptive control but are hindered by nonlinearities such as cross talk, creep, and hysteresis. To overcome these limitations, we present a novel feedback-free control solution, inspired by the proportional–integral–derivative (PID) scheme, driven by tandem neural networks (TNNs). Using task-specific datasets, the TNN-based system predicts actuator voltages with greater speed, accuracy, and stability than a single NN-based model. This approach is ideal for real-time applications, such as adapting beam focus to dynamic sample sizes while maintaining precise wavefront quality. Our findings highlight the potential of artificial intelligence in rapidly optimizing adaptive optics and managing nonlinear control systems.

Zhang, Runyu↗
DOE OSTI2023

Advancing the central role of non-model biorepositories in predictive modeling of emerging pathogens

The COVID-19 pandemic demonstrated the insufficiency of a reactive approach to emerging zoonotic pathogens. With spillover increasing in frequency as environments change and the human footprint continues to grow, pandemic prevention will require predictive models that can identify (i) potential zoonoses with a high likelihood of emergence and (ii) environmental or other features that may trigger a shift in host, vector, or pathogen baselines associated with emergence and/or spillover. Artificial intelligence (AI), and particularly its machine learning and deep learning branches, holds enormous potential for detecting shifts in large-scale biodiversity and disease datasets (genomic, ecological, geospatial, etc.). Such algorithms can be trained to identify subtle patterns in large volumes of data to yield insights into complex phenomena for which we have limited knowledge of the true cause(s) or predictor(s), as is the case for emerging infectious diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Mathematical nuances of Gaussian process-driven autonomous experimentation

Abstract The fields of machine learning (ML) and artificial intelligence (AI) have transformed almost every aspect of science and engineering. The excitement for AI/ML methods is in large part due to their perceived novelty, as compared to traditional methods of statistics, computation, and applied mathematics. But clearly, all methods in ML have their foundations in mathematical theories, such as function approximation, uncertainty quantification, and function optimization. Autonomous experimentation is no exception; it is often formulated as a chain of off-the-shelf tools, organized in a closed loop, without emphasis on the intricacies of each algorithm involved. The uncomfortable truth is that the success of any ML endeavor, and this includes autonomous experimentation, strongly depends on the sophistication of the underlying mathematical methods and software that have to allow for enough flexibility to consider functions that are in agreement with particular physical theories. We have observed that standard off-the-shelf tools, used by many in the applied ML community, often hide the underlying complexities and therefore perform poorly. In this paper, we want to give a perspective on the intricate connections between mathematics and ML, with a focus on Gaussian process-driven autonomous experimentation. Although the Gaussian process is a powerful mathematical concept, it has to be implemented and customized correctly for optimal performance. We present several simple toy problems to explore these nuances and highlight the importance of mathematical and statistical rigor in autonomous experimentation and ML. One key takeaway is that ML is not, as many had hoped, a set of agnostic plug-and-play solvers for everyday scientific problems, but instead needs expertise and mastery to be applied successfully. Graphical abstract

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A framework for materials informatics education through workshops

The burgeoning field of materials informatics necessitates a focus on educating the next generation of materials scientists in the concepts of data science, artificial intelligence (AI), and machine learning (ML). In addition to incorporating these topics in undergraduate and graduate curricula, regular hands-on workshops present the most effective medium to initiate researchers to informatics and have them start applying the best AI/ML tools to their own research. With the help of the Materials Research Society (MRS), members of the MRS AI Staging Committee, and a dedicated team of instructors, we successfully conducted workshops covering the essential concepts of AI/ML as applied to materials data, at both the Spring and Fall Meetings in 2022, with plans to make this a regular feature in future meetings. Here, in this article, we discuss the importance of materials informatics education via the lens of these workshops, including details such as learning and implementing specific algorithms, the crucial nuts and bolts of ML, and using competitions to increase interest and participation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Halide Perovskite Solar Photovoltaics

Technological progress in photovoltaic (PV) technologies provides hope that a comprehensive and desperately needed decarbonization of the energy sector is possible. Commercially successful PV technologies based predominantly on silicon wafer technology are reliable and cost-effective, but remain capital- and carbon-intensive. In this context, emerging PV technologies, such as metal-halide perovskites (MHPs), could further catalyze the energy transition by providing technological opportunities for even lower-cost, mass-producible, high-efficiency solar cells with a significantly reduced "carbon footprint." This themed issue of MRS Bulletin on "Halide perovskite solar photovoltaics summarizes the current state of the art, challenges, and opportunities of perovskite photovoltaics with contributions and perspectives from six expert teams worldwide. The topics covered provide a status update on perovskite PV, remaining hurdles to their deployment, and challenges to realizing the potential of this technology to impact climate goals. Articles in this collection address scalability of perovskite PV and prospects for industrial manufacturing; perovskite PV as an add-on technology on top of commercial silicon PV; environmental and sustainability considerations; and durability and reliability considerations. Further considerations include prospects of automation, coupled to artificial intelligence and machine learning, for accelerating material-based solutions to these outstanding challenges including the possibilities of discovering new absorber and device component materials to enable success and ultimately deployment of these next-generation PVs.

metal-halide perovskites↗
DOE OSTI2025

Emerging applications: Neuromorphic computing and reservoir computing

The emergence of doped hafnium oxide (HfO 2 )-based ferroelectric films has enabled highly scalable and silicon-compatible ferroelectric devices, opening new frontiers in neuromorphic and reservoir computing. Among these, ferroelectric field-effect transistors (FeFETs) are particularly promising due to their analog memory characteristics and unique polarization dynamics. These properties make FeFETs ideal candidates for artificial synapses in neuromorphic architectures, supporting deep neural networks and spiking neural networks based on leaky-integrate-and-fire (LIF) mechanisms. Beyond neuromorphic computing, FeFETs also play a crucial role in physical reservoir computing, leveraging their intrinsic nonlinear and history-dependent behavior for efficient real-time learning. This approach offers significant advantages for time-series processing and edge artificial intelligence (AI) applications, addressing the growing need for energy-efficient computing. As a result, this article explores the principles, key demonstrations, and future potential of FeFET-based neuromorphic and reservoir computing, highlighting their impact on next-generation AI hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pushing the limits of NAND technology scaling with ferroelectrics

Artificial intelligence (AI) continues to drive transformative advancements across various industries. The data-intensive nature of AI training (and inferencing) has resulted in the generation of unprecedented volumes of data with machine-generated content surpassing human-generated data by more than 100-fold in 2025. Efficiently managing this data influx necessitates advanced digital storage technologies. However, traditional NAND flash memory, which is critical for supporting data flows in AI systems—alongside high-bandwidth memory, for AI training—faces fundamental scaling limitations as it approaches the 1000-layer milestone, encompassing more than 40 trillion transistors. This article delves into the potential of hafnia-based ferroelectric materials as a breakthrough solution to these challenges. Recent advancements indicate that the intrinsic limitations of ferroelectric field-effect transistors (FEFETs) can be mitigated through material and device-level engineering. These advancements enable FEFETs to meet the stringent density, reliability, and scalability requirements of future three-dimensional NAND technology. The role of ferroelectrics in addressing NAND scaling challenges and expanding storage capabilities presents a promising avenue for meeting the storage demands of the AI-driven era.

3D NAND↗
DOE OSTI2023

Statistical methods for design and testing of 3D-printed polymers

Different statistical methods are used in various fields to qualify processes and products, especially in emerging technologies like Additive Manufacturing (AM) or 3D printing. Since several statistical methods are being employed to ensure quality production of the 3D-printed parts, an overview of these methods used in 3D printing for different purposes is presented in this paper. The advantages and challenges, to understanding the importance it brings for design and testing optimization of 3D-printed parts are also discussed. The application of different metrology methods is also summarized to guide future researchers in producing dimensionally-accurate and good-quality 3D-printed parts. Here, this review paper shows that the Taguchi Methodology is the commonly-used statistical tool in optimizing mechanical properties of the 3D-printed parts, followed by Weibull Analysis and Factorial Design. In addition, key areas such as Artificial Intelligence (AI), Machine Learning (ML), Finite Element Analysis (FEA), and Simulation require more research for improved 3D-printed part qualities for specific purposes. Future perspectives are also discussed, including other methods that can help further improve the overall quality of the 3D printing process from designing to manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A prospective on machine learning challenges, progress, and potential in polymer science

Abstract Artificial intelligence and machine learning (ML) continue to see increasing interest in science and engineering every year. Polymer science is no different, though implementation of data-driven algorithms in this subfield has unique challenges barring widespread application of these techniques to the study of polymer systems. In this Prospective, we discuss several critical challenges to implementation of ML in polymer science, including polymer structure and representation, high-throughput techniques and limitations, and limited data availability. Promising studies targeting resolution of these issues are explored, and contemporary research demonstrating the potential of ML in polymer science despite existing obstacles are discussed. Finally, we present an outlook for ML in polymer science moving forward. Graphical Abstract

Struble, Daniel C. (ORCID:0009000093410612)↗
DOE OSTI2024

Advanced and functional composite materials via additive manufacturing: Trends and perspectives

Additive manufacturing (AM) has many advantages over conventional subtractive manufacturing methods. The cost-effective AM allows for precise fabrication of complex structures with less material waste, making it a popular manufacturing process in many applications. The recent development of AM materials has advanced significantly. Further, by precisely controlling material distribution and microstructural features, AM facilitates the creation of new composites with specific requirements. AM techniques have contributed considerably to integrating unique functionalities for various applications. This review emphasizes multiple categories of materials, including metal alloys, polymer-based composites, and sustainable composites, as well as applications of sensing materials and strategies and emerging artificial intelligence and machine learning.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ocean & Geohazard Analysis Tool

The Ocean & Geohazard Analysis (OGA) software tool is designed to summarize insights into key offshore hazards drawing from a diverse set of approaches, including artificial intelligence, machine learning, probabilistic and statistical, and offshore data sources. The offshore hazards that can be analyzed include submarine landslides, extreme wind/wave/current event probabilities, earthquakes, and metocean pathways (CIAM Climatological Isolation and Attraction Model–Climatological Lagrangian Coherent Structures - Submissions - EDX (doe.gov)). Currently, the tool is developed for use in the Gulf of Mexico. The data underlying the offshore hazard analyses can be found here: https://edx.netl.doe.gov/dataset/gulf-of-mexico-risk-analysis-database-gomrad This work was conducted under the Advanced Offshore Research Portfolio, FWP Number 1022409 at National Energy Technology Laboratory, U.S. Dept. of Energy. Disclaimer This project was funded by the United States Department of Energy, National Energy Technology Laboratory, in part, through a site support contract. Neither the United States Government nor any agency thereof, nor any of their employees, nor the support contractor, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.

AIML↗
DOE OSTI2022

Using AI for Management of Field Emission in SRF Linacs

Field emission control, mitigation, and reduction is critical for reliable operation of high gradient superconducting radio-frequency (SRF) accelerators. With the SRF cavities at high gradients, the field emission of electrons from cavity walls can occur and will impact the operational gradient, radiological environment via activated components, and reliability of CEBAF’s two linacs. A new effort has started to minimize field emission in the CEBAF linacs by re-distributing cavity gradients. To measure radiation levels, newly designed neutron and gamma radiation dose rate monitors have been installed in both linacs. Artificial intelligence (AI) techniques will be used to identify cavities with high levels of field emission based on control system data such as radiation levels, cryogenic readbacks, and vacuum loads. The gradients on the most offending cavities will be reduced and compensated for by increasing the gradients on least offensive cavities. Training data will be collected during this year’s operational program and initial implementation of AI models will be deployed. Preliminary results and future plans are presented.

Carpenter, Adam↗
DOE OSTI2023

TEACHING AN OLD ACCELERATOR NEW TRICKS

The Argonne Tandem Linac Accelerator System (ATLAS) has been a National User Facility since 1985. In that time, many of the systems that help operators retrieve, modify, and store beamline parameters have not kept pace with the advancement of technology. Development of a new method of storing and retrieving beamline parameters resulted in the testing and installation of a time-series database as a potential replacement for the traditional relational database. InfluxDB was selected due to its self-hosted Open-Source version availability as well as the simplicity of installation and setup. A program was written to periodically gather all accelerator parameters in the control system and store them in the time-series database. This resulted in over 13,000 distinct data points, captured at 5-minute intervals. A second test captured 35 channels on a 1-minute cadence. Graphing of the captured data is being done on Grafana, an Open-Source version is available that co-exists well with InfluxDB as the back-end. Grafana made visualizing the data simple and flexible. The testing has allowed for the use of modern graphing tools to generate new insights into operating the accelerator, as well as opened the door to building large data sets suitable for Artificial Intelligence and Machine Learning applications.

Novak, D.↗
DOE OSTI2026

Progress in the development of the community Particle Accelerator Lattice Standard (PALS)

The Particle Accelerator Lattice Standard (PALS) is a community effort to create an open standard to promote lattice information exchange for particle accelerators. PALS development is a community-wide international effort involving accelerator physicists from multiple institutions. While it started as a lattice standard for beam dynamics simulations, it is now being extended to support other particle accelerator activities, in particular accelerator operation. With new accelerators that are becoming more complex, larger collaborations and the increasing imprint of artificial intelligence in all accelerator activities (from design to operation to workforce development), the imperative for a common, standardized accelerator ontology has been transitioning from “nice-to-have” to “must-have”. We will present the status of the project, its relations to other projects, including to two of the particle accelerator projects of the newly announced US DOE Genesis Mission: the Multi-Office Accelerator Team (MOAT) project and the Nuclear physics AI-Ready Accelerator Data (NARAD) project.

Brynes, A. [Science and Technology Facilities Coun↗
DOE OSTI2021

TX$^2$: Transformer eXplainability and eXploration

The Transformer eXplainability and eXploration (Martindale & Stewart, 2021), or TX 2 software package, is a library designed for artificial intelligence researchers to better understand the performance of transformer models (Vaswani et al., 2017) used for sequence classification. The tool is capable of integrating with a trained transformer model and a dataset split into training and testing populations to produce an ipywidget (Project Jupyter Contributors, 2021) dashboard with a number of visualizations to understand model performance with an emphasis on explainability and interpretability. The TX 2 package is primarily intended to integrate into a workflow centered around Jupyter Notebooks (Kluyver et al., 2016), and currently assumes the use of PyTorch (Paszke et al., 2019) and Hugging Face transformers library (Wolf et al., 2020). The dashboard includes visualization and data exploration features to aid researchers, including an interactive UMAP embedding graph (McInnes et al., 2018) to understand classification clusters, a word salience map that can be updated as researchers alter textual entries in near real time, a set of tools to understand word frequency and importance based on the clusters in the UMAP embedding graph, and a set of traditional confusion matrix analysis tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

PDF Entity Annotation Tool (PEAT)

While different text mining approaches – including the use of Artificial Intelligence (AI) and other machine based methods - continue to expand at a rapid pace, the tools used by researchers to create the labeled datasets required for training, modeling, and evaluation remain rudimentary. Labeled datasets contain the target attributes the machine is going to learn; for example, training an algorithm to delineate between images of a car or truck would generally require a set of images with a quantitative description of the underlying features of each vehicle type. Development of labeled textual data that can be used to build natural language machine learning models for scientific literature is not currently integrated into existing manual workflows used by domain experts. Published literature is rich with important information, such as different types of embedded text, plots, and tables that can all be used as inputs to train ML/natural language processing (NLP) models, when extracted and prepared in machine readable formats. Currently, both normalized data extraction of use to domain experts and extraction to support development of ML/NLP models are labor intensive and cumbersome manual processes. Automatic extraction of data and information from formats such as PDFs that are optimized for layout and human readability, not machine readability. The PDF (Portable Document Format) Entity Annotation Tool (PEAT) was developed with the goal of allowing users to annotate publications within their current print format, while also allowing those annotations to be captured in a machine-readable format. One of the main issues with traditional annotation tools is that they require transforming the PDF into plain text to facilitate the annotation process. While doing so lessens the technical challenges of annotating data, the user loses all structure and provenance that was inherent in the underlying PDF. Also, textual data extraction from PDFs can be an error prone process. Challenges include identifying sequential blocks of text and a multitude of document formats (multiple columns, font encodings, etc.). As a result of these challenges, using existing tools for development of NLP/ML models directly from PDFs is difficult because the generated outputs are not interoperable. We created a system that allows annotations to be completed on the original PDF document structure, with no plain text extraction. The result is an application that allows for easier and more accurate annotations. In addition, by including a feature that grants the user the ability to easily create a schema, we have developed a system that can be used to annotate text for different domain-centric schemas of relevance to subject matter experts. Different knowledge domains require distinct schemas and annotation tags to support machine learning.

97 MATHEMATICS AND COMPUTING↗
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↗