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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Teaching AI when to care about gender

Natural Language Processing (NLP) is a branch of Artificial Intelligence (AI) concerned with solving language tasks by modeling large amounts of textual data. Some NLP techniques use word embeddings which are semantic models where machine learning (ML) is used to learn to cluster semantically related words by learning about word co-occurrences in the original training text. Unfortunately, these models tend to reflect or even exaggerate biases that are present in the training corpus. Here we describe the Word Embedding Navigator (WEN), which is a tool for exploring word embedding models. We examine a specific potential use case for this tool: interactive discovery and neutralization of gender bias in word embedding models, and compare this human-in-the-loop approach to reducing bias in word embeddings with a debiasing post-processing technique.

97 MATHEMATICS AND COMPUTING↗
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 OSTI2023

Twenty Years and Counting—Where are they? Practical Recommendations for Commercializing AI/ML for Intrusion Detection in the Nuclear Industry

Research and development into applications for improving equipment condition monitoring programs at nuclear facilities has been around since the 1990s. However, while the field has moved from using data-driven machine learning (ML) algorithms for detection and prediction of equipment degradation and failure to prognostic capabilities, these applications are still not widely used in the U.S. nuclear industry. Additionally, there has been significant effort in designing both data-driven and physics-based artificial intelligence (AI) and ML models for many other potential applications in the nuclear industry, including cyber intrusion detection systems (IDS). However, as the last twenty years in condition-based maintenance research has shown us, there are significant hurdles that must be overcome for deployment of IDS on plant systems. This paper provides a discussion on the practical recommendations that researchers should consider for successful adoption of AI/ML IDS in the nuclear industry.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2026

Generalist multimodal AI: A review of architectures, challenges and opportunities

Multimodal models are expected to be a critical component to future advances in artificial intelligence. Here, this field is starting to grow rapidly with a surge of new design elements motivated by the success of foundation models in natural language processing (NLP) and vision. It is widely hoped that further extending the foundation models to multiple modalities (e.g., text, image, video, sensor, time series, graph, etc.) will ultimately lead to generalist multimodal models, i.e. one model across different data modalities and tasks. However, there is little research that systematically analyzes recent multimodal models (particularly the ones that work beyond text and vision) with respect to the underling architecture proposed. Therefore, this work provides a fresh perspective on generalist multimodal models (GMMs) via a novel architecture and training configuration specific taxonomy. This includes factors such as Unifiability, Modularity, and Adaptability that are pertinent and essential to the wide adoption and application of GMMs. The review further highlights key challenges and prospects for the field and guide the researchers into the new advancements.

Artificial intelligence (AI)↗
DOE OSTI2024

Integrating HPC, AI, and Workflows for Scientific Data Analysis: Report from Dagstuhl Seminar 23352

The Dagstuhl Seminar 23352, titled “Integrating HPC, AI, and Workflows for Scientific Data Analysis,” held from August 27 to September 1, 2023, was a significant event focusing on the synergy between High-Performance Computing (HPC), Artificial Intelligence (AI), and scientific workflow technologies. The seminar recognized that modern Big Data analysis in science rests on three pillars: workflow technologies for reproducibility and steering, AI and Machine Learning (ML) for versatile analysis, and HPC for handling large data sets. These elements, while crucial, have traditionally been researched separately, leading to gaps in their integration. The seminar aimed to bridge these gaps, acknowledging the challenges and opportunities at the intersection of these technologies. The event highlighted the complex interplay between HPC, workflows, and ML, noting how ML has increasingly been integrated into scientific workflows, thereby enhancing resource demands and bringing new requirements to HPC architectures, like support for GPUs and iterative computations. The seminar also addressed the challenges in adapting HPC for large-scale ML tasks, including in areas like deep learning, and the need for workflow systems to evolve to leverage ML in data analysis fully. Moreover, the seminar explored how ML could optimize scientific workflow systems and HPC operations, such as through improved scheduling and fault tolerance. A key focus was on identifying prestigious use cases of ML in HPC and understanding their unique, unmet requirements. The stochastic nature of ML and its impact on the reproducibility of data analysis on HPC systems was also a topic of discussion.

97 MATHEMATICS AND COMPUTING↗
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 OSTI2021

Data Arrays for Microearthquake (MEQ) Monitoring using Deep Learning for the Newberry EGS Sites

The 'Machine Learning Approaches to Predicting Induced Seismicity and Imaging Geothermal Reservoir Properties' project looks to apply machine learning (ML) methods to Microearthquake (MEQ) data for imaging geothermal reservoir properties and forecasting seismic events, in order to advance geothermal exploration and safe geothermal energy production. As part of the project, this submission provides data arrays for 149 microearthquakes between the year 2012 and 2013 at the Newberry EGS Site for use with the Deep Learning Algorithm that has been developed. The data provided includes raw waveform data, location data, normalized waveform data, and processed waveform data. Penn State Geothermal Team has shared the following files from the project: - 149 microearthquakes (MEQs) between 2012 and 2013 at Newberry EGS sites, 'Normalized Waveform Inputs.npz' are normalized waveforms. - labels of 149 MEQs: Processed Waveform Inputs.npz - location labels of 149 MEQs: Location Data.npz Note: .npz is the python file format by NumPy that provides storage of array data.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange

This study introduces a novel labeling pipeline to accelerate the labeling process of scientific data sets by using artificial intelligence (AI)-guided tagging techniques. This pipeline includes a set of interconnected web-based graphical user interfaces (GUIs), where Data Clinic and MLCoach enable the preparation of machine learning (ML) models for data reduction and classification, respectively, while Label Maker is used for label assignment. Throughout this pipeline, data can be accessed through a direct connection to a file system or through Tiled for access through Hypertext Transfer Protocol (HTTP). Our experimental results present three use cases where this labeling pipeline has been instrumental for the study of large X-ray scattering data sets in the area of pattern recognition, the remote analysis of resonant soft X-ray scattering data and the fine-tuning process of foundation models. These use cases highlight the labeling capabilities of this pipeline, including the ability to label large data sets in a short period of time, to perform remote data analysis while minimizing data movement and to enhance the fine-tuning process of complex ML models with human involvement.

Chavez, Tanny (ORCID:0000000193172896)↗
DOE OSTI2024

Machine Learning for Joint Quality Control

The use of lightweight material combinations has been highly demanded in manufacturing automotive structures. However, making robust dissimilar material joints of such lightweight materials is still challenging. A significant barrier to achieving high-quality and repeatable joint performance is a deficient understanding of the relationship between the welding process, joint attributes, and joint performance. In this context, welding factors refer to material, equipment, environment, and process parameters, while joint features comprise specific microstructural attributes of the weld such as nugget size, heat affected zone (HAZ) topology, intermetallic layer thickness, and sheet thickness reduction. Joint performance is quantified in terms of strength (e.g., tensile shear, coach peel, cross-tension), weld size, and hardness, among other factors. While there have been many attempts to establish this process-structure-property relationship by developing a model derived from the associated physics and first principles, the complexity of the joining processes compounded by the complex interactions with different materials in an automotive assembly line environment, has hindered the usefulness of such attempts. The complexity is further exacerbated using different stacking materials, especially comprising dissimilar material combinations. In practice, the common approach has been the laborious process of creating welds, characterizing them, and then physically testing them through experimentation. With the emergence of artificial intelligence (AI) methods, an alternative pathway to eliciting the desired process-structure-property relationship at an accelerated pace is to use a data-driven approach by employing machine-learning (ML) techniques. This approach is benefitted by the availability of large streams of data, generated through years of research and testing by original equipment manufacturers, in the form of material, process, environmental, equipment, microstructural, and bulk-scale performance information from multimodal, multiscale sensors making measurements from laboratory-scale to production-scale processes. During Phase I efforts, which ended in fiscal year (FY) 2021, the Oak Ridge National Laboratory and Pacific Northwest National Laboratory (ORNL/PNNL) team demonstrated the effectiveness of different ML/AI frameworks in modeling complex relationships between resistance spot welding (RSW) process parameters, weld attributes, and joint properties using a subset of data from General Motors (GM). In FY 2022, the project team further refined and expanded their respective ML models to analyze additional welds with new weld stack-ups and materials to enhance the ML model predictive capability. ORNL extended its unified deep neural networks (DNN) ML training and prediction framework with new data streams of process parameters, and PNNL extended its model describing RSW process parameters’ associations with weld attributes. In FY 2023, the project team completed the development of the AI/ML architecture for analyzing aluminum/steel joints manufactured by GM via RSW and transitioned into the inline welding quality monitoring task for steel/steel RSW joints provided by GM.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lessons Learned from AskGDR: Usage and Impact Analysis of the Geothermal Data Repository's AI Research Assistant: Preprint

In October of 2024, the Department of Energy's (DOE) Geothermal Data Repository (GDR) team officially launched AskGDR, an AI research assistant resulting from the integration of a Large Language Model (LLM) with the metadata and supporting documents associated with GDR datasets. AskGDR allows GDR users to ask deeper questions about the origin of datasets, the methods used to collect them, and the findings they help support. Using Retrieval Augmented Generation (RAG), AskGDR can be used to summarize findings spread across dozens of papers and technical reports or to extract relevant information describing a single data field. However, generative AI is experimental. The National Renewable Energy Laboratory (NREL) has been collecting metrics on AskGDR and documenting lessons learned during its deployment. This paper will outline the efficacy and impact of AskGDR through analysis of its use, operating costs, number and types of questions asked, and the quality of answers provided.

15 GEOTHERMAL ENERGY↗
NASA NTRSDate not supplied

Aero-Engines AI - A Machine-Learning App for Aircraft Engine Concepts Assessment

Effective deployment of machine-learning (ML) models could drive a high level of efficiency in aircraft engine conceptual design. Aero-Engines AI is a user-friendly app that has been created to deploy trained machine-learning (ML) models to assess aircraft engine concepts. It was created using tkinter, a GUI (graphical user interface) module that is built into the standard Python library. Employing tkinter greatly facilitates the sharing of ML application as an executable file which can be run on Windows machines (without the need to have Python or any library installed). The app gets user input for a turbofan design, preprocesses the input data, and deploys trained ML models to predict turbofan thrust specific fuel consumption (TSFC), engine weight, core size, and turbomachinery stage-counts. The ML predictive models were built by employing supervised deep-learning and K-nearest neighbor regression algorithms to study patterns in an existing open-source database of production and research turbofan engines. They were trained, cross-validated, and tested in Keras, an open-source neural networks API (application programming interface) written in Python, with TensorFlow (Google open-source artificial intelligence library) serving as the backend engine. The smooth deployment of these ML models using the app shows that Aero-Engines AI is an easy-touse and a time-saving tool for aircraft engine design-space exploration during the conceptual design stage. Current version of the app focuses on the performance prediction of conventional turbofans. However, the scope of the app can easily be expanded to include other engine types (such as turboshaft and hybrid-electric systems) after their ML models are developed. Overall, the use of a machine-learning app for aircraft engine concept assessment represents a promising area of development in aircraft engine conceptual design.

machine learning↗
NASA NTRS2023

Aero-Engines AI - A Machine-Learning App for Aircraft Engine Concepts Assessment

Effective deployment of machine-learning (ML) models could drive a high level of efficiency in aircraft engine conceptual design. Aero-Engines AI is a user-friendly app that has been created to deploy trained machine-learning (ML) models to assess aircraft engine concepts. It was created using tkinter, a GUI (graphical user interface) module that is built into the standard Python library. Employing tkinter greatly facilitates the sharing of ML application as an executable file which can be run on Windows machines (without the need to have Python or any library installed). The app gets user input for a turbofan design, preprocesses the input data, and deploys trained ML models to predict turbofan thrust specific fuel consumption (TSFC), engine weight, core size, and turbomachinery stage-counts. The ML predictive models were built by employing supervised deep-learning and K-nearest neighbor regression algorithms to study patterns in an existing open-source database of production and research turbofan engines. They were trained, cross-validated, and tested in Keras, an open-source neural networks API (application programming interface) written in Python, with TensorFlow (Google open-source artificial intelligence library) serving as the backend engine. The smooth deployment of these ML models using the app shows that Aero-Engines AI is an easy-touse and a time-saving tool for aircraft engine design-space exploration during the conceptual design stage. Current version of the app focuses on the performance prediction of conventional turbofans. However, the scope of the app can easily be easily expanded to include other engine types (such as turboshaft and hybrid-electric systems) after their ML models are developed. Overall, the use of a machine-learning app for aircraft engine concept assessment represents a promising area of development in aircraft engine conceptual design.

machine learning↗
DOE OSTI2021

Explainable Artificial Intelligence in Endocrinological Medical Research

Artificial Intelligence (AI) has been a part of the medical community for decades in the form of Clinical Decision Support Systems (CDSS) to aide physicians in diagnosis and categorization of patients (1). Recent years have seen a shift from expert-derived models to the integration of machine learning (ML) algorithms to drive the output of these AI systems due to the ability of ML models to more accurately make predictions by exploiting higher dimensional and often complex data. In many cases ML models gain their advantage in accuracy by capture complex and often non-linear relationships between features being used to make the prediction. However, the hype and excitement around these methods are tempered by the clinical utility of often black-box solutions driven by skepticism of results that are difficult for practitioners to not only interpret but explain to their patients (1-3). This skepticism is not unfounded as multiple examples of black-box solutions identifying incidental correlates as the key predictors have highlighted the potential bias in a training set, or reward system, that a ML model may exploit; for example a model discerning wolves from huskies based on snow in the background rather than features of the dogs (1, 4, 5).

Endocrinological, artificial intelligence, diabete↗
DOE OSTI2020

Emerging materials intelligence ecosystems propelled by machine learning

We report that the age of cognitive computing and artificial intelligence (AI) is just dawning. Inspired by its successes and promises, several AI ecosystems are blossoming, many of them within the domain of materials science and engineering. These materials intelligence ecosystems are being shaped by several independent developments. Machine learning (ML) algorithms and extant materials data are utilized to create surrogate models of materials properties and performance predictions. Materials data repositories, which fuel such surrogate model development, are mushrooming. Automated data and knowledge capture from the literature (to populate data repositories) using natural language processing approaches is being explored. The design of materials that meet target property requirements and of synthesis steps to create target materials appear to be within reach, either by closed-loop active-learning strategies or by inverting the prediction pipeline using advanced generative algorithms. AI and ML concepts are also transforming the computational and physical laboratory infrastructural landscapes used to create materials data in the first place. Surrogate models that can outstrip physics-based simulations (on which they are trained) by several orders of magnitude in speed while preserving accuracy are being actively developed. Automation, autonomy and guided high-throughput techniques are imparting enormous efficiencies and eliminating redundancies in materials synthesis and characterization. The integration of the various parts of the burgeoning ML landscape may lead to materials-savvy digital assistants and to a human-machine partnership that could enable dramatic efficiencies, accelerated discoveries and increased productivity. Here, we review these emergent materials intelligence ecosystems and discuss the imminent challenges and opportunities. The materials research landscape is being transformed by the infusion of approaches based on machine learning. This Review discusses the emerging materials intelligence ecosystems and the potential of human-machine partnerships for fast and efficient virtual materials screening, development and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Physics Coupled Machine Learning Applications for Geological Carbon Storage

Poster presented at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. In this poster, a physics-based method, CRM is coupled with the advanced artificial intelligence (AI)/machine learning (ML) models in virtual learning environment (VLE) for three-dimension details of reservoir responses and evaluations for a comprehensive understanding for CCS field operations and reservoir managements.

Liu, Guoxiang↗
DOE OSTI2022

Development of an end state vision to implement digital monitoring in nuclear plants

Transitioning from an onsite Maintenance & Diagnostics Center to cloud-based services offers many new opportunities with computing power and storage, but also new challenges in terms of networking and security. This report will cover everything required for that transition including data processing and uploading to cloud services, feature selection, model creation, and result visualization for decision making. Although there are several other cloud-based services (e.g. Amazon Web Services and Google Cloud), this report explores Microsoft Azure to simplify nomenclature and maintain a consistent focus. Many of the services offered by Microsoft Azure are also available in the other cloud-based services, and their differences have been recorded in other literature. The Azure services most important to a nuclear power plant including networking & security, storage & databases, and Artificial Intelligence (AI) are reviewed here. Networking covers all aspects related to communication to Azure resources including security, privacy, and redundancy. Storage & databases includes data storage, upgrading, patching, backups, and monitoring. The AI services allows the user access to the machine learning (ML) techniques developed with Azure including automated ML, anomaly detection, computer vision, and natural language processing. This report summaries the features, capabilities, and challenges when using cloud-based services in a user-friendly manner.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Machine learning in nuclear materials research

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes with associated transmutations, high temperature and temperature gradients, mechanical stresses, and corrosive coolants. They also have a wide range of microstructural and chemical makeups, resulting in multifaceted and often out-of-equilibrium interactions. Machine learning (ML) is increasingly being used to tackle these complex time-dependent interactions and aid researchers in developing models and making predictions, sometimes with better accuracy than traditional modeling that focuses on one or two parameters at a time. Conventional practices of acquiring new experimental data in nuclear materials research are often slow and expensive, limiting the opportunity for data-centric ML, but new methods are changing that paradigm. Here we review high-throughput computational and experimental data approaches, especially robotic experimentation and active learning that is based on Gaussian process and Bayesian optimization. We show ML examples in structural materials (e.g., reactor pressure vessel (RPV) alloys and radiation detecting scintillating materials) and highlight new techniques of high-throughput sample preparation and characterizations, and automated radiation/environmental exposures and real-time online diagnostics. Herein, this review suggests that ML models of material constitutive relations in plasticity, damage, and even electronic and optical responses to radiation are likely to become powerful tools as they develop. Finally, we speculate on how the recent trends of using natural language processing (NLP) to aid the collection and analysis of literature data, interpretable artificial intelligence (AI), and the use of streamlined scripting, database, workflow management, and cloud computing platforms that will soon make the utilization of ML techniques as commonplace as the spreadsheet curve-fitting practices of today.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions

Abstract New drug production, from target identification to marketing approval, takes over 12 years and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the urgent need for more powerful computational methods for drug discovery. Here, we review the computational approaches to predicting protein–ligand interactions in the context of drug discovery, focusing on methods using artificial intelligence (AI). We begin with a brief introduction to proteins (targets), ligands (e.g. drugs) and their interactions for nonexperts. Next, we review databases that are commonly used in the domain of protein–ligand interactions. Finally, we survey and analyze the machine learning (ML) approaches implemented to predict protein–ligand binding sites, ligand-binding affinity and binding pose (conformation) including both classical ML algorithms and recent deep learning methods. After exploring the correlation between these three aspects of protein–ligand interaction, it has been proposed that they should be studied in unison. We anticipate that our review will aid exploration and development of more accurate ML-based prediction strategies for studying protein–ligand interactions.

59 BASIC BIOLOGICAL SCIENCES↗