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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Foundation Models of Scientific Knowledge for Chemistry: Opportunities, Challenges and Lessons Learned

Foundation models pre-trained on large corpora demonstrate significant gains across many natural language processing tasks and domains e.g., law, healthcare, education, etc. However, only limited efforts have investigated the opportunities and limitations of applying these powerful models to science and security applications. In this work we develop foundation models of scientific knowledge for chemistry to augment scientists with the advanced ability to perceive and reason at scale previously unimagined. Specifically, we build large-scale (1.47B parameter) general-purpose models for chemistry that can be effectively used to perform a wide range of in-domain and out-of-domain tasks. Evaluating these models in a zero-shot setting, we analyze the effect of model and data scaling, knowledge depth, and temporality on model performance in context of model training efficiency. Our novel findings demonstrate that (1) model size significantly contributes to the task performance when evaluated in a zero-shot setting; (2) data quality (aka diversity) affects model performance more than data quantity; (3) similarly, unlike previous work (Luu et al., 2021) temporal order of the documents in the corpus boosts model performance only for specific tasks, e.g., SciQ; and (4) models pre-trained from scratch perform better on in-domain tasks than those tuned from general-purpose models like Open AI’s GPT-2.

Foundation Models, Chemistry↗
DOE OSTI2021

Co-design Center for Exascale Machine Learning Technologies (ExaLearn)

We report rapid growth in data, computational methods, and computing power is driving a remarkable revolution in what variously is termed machine learning (ML), statistical learning, computational learning, and artificial intelligence. In addition to highly visible successes in machine-based natural language translation, playing the game Go, and self-driving cars, these new technologies also have profound implications for computational and experimental science and engineering, as well as for the exascale computing systems that the Department of Energy (DOE) is developing to support those disciplines. Not only do these learning technologies open up exciting opportunities for scientific discovery on exascale systems, they also appear poised to have important implications for the design and use of exascale computers themselves, including high-performance computing (HPC) for ML and ML for HPC. The overarching goal of the ExaLearn co-design project is to provide exascale ML software for use by Exascale Computing Project (ECP) applications, other ECP co-design centers, and DOE experimental facilities and leadership class computing facilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Multi-Objective Bayesian Optimized Human Assessed Multi-Target Generated Spectral Recommender System for Rapid Pareto Discoveries of Material Properties

Optimization for different tasks like material characterization, synthesis, and functional properties for desired applications over multi-dimensional control parameter and function spaces need a rapid strategic search through active learning. However, in all cases prior to optimization, the target material properties are assumed known and fixed, which mostly deviates from real-world scenarios in material synthesis. This can be critical for running expensive experiments on new materials, when the experimental results are fuzzy for any scientific outcomes due to improper target setting, ultimately wasting time and cost. The failure rate and cost are even higher over exploring on multi-target space, where we want to learn the pareto among multiple properties, to jointly optimize during material synthesis for desired applications. To address the challenge, here we introduce the human-operator attempt flexibility in the active learning based automated experiment framework, with generating multiple human assessed targets through a voting-based recommender system during real-time microscope measurements over the large material image space, sequentially learn/update multiple desired targets through a weighting system, and adaptively search in multiple material properties functional space for non-dominated pareto discoveries to maximize the custom structural similarity based acquisition function. We term this a multi-objective Bayesian optimized human assessed multi-target generated spectral recommender systems (MOBO-HAM-SRS). The approach has been demonstrated to peizoresponse force spectroscopy of a ferroelectric thin film, exploring with different kernels and acquisition functions. This work shows an advancement towards human-AI collaborated automated experiments, steering optimization trajectories through human overpowering AI at the early stage when uncertainty is high and AI overpowering human at the later stage with rapid exploration towards optimal goal, following human-assessed multiple targets properties.

Biswas, Arpan↗
DOE OSTI2025

Language models for materials discovery and sustainability: Progress, challenges, and opportunities

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI’s GPT-3.5/4 and the recent release of GPT-4.5, which have sparked a global surge of interest akin to an NLP gold rush. Here, in this article, we offer our perspective on the development and application of NLP and large language models (LLMs) in materials science. We begin by presenting an overview of recent advancements in NLP within the broader scientific landscape, with a particular focus on their relevance to materials science. Next, we examine how NLP can facilitate the understanding and design of novel materials and its potential integration with other methodologies. To highlight key challenges and opportunities, we delve into three specific topics: (i) the limitations of LLMs and their implications for materials science applications, (ii) the creation of a fully automated materials discovery pipeline, and (iii) the potential of GPT-like tools to synthesize existing knowledge and aid in the design of sustainable materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybridizing Machine Learning and Physically-based Earth System Models to Improve Prediction of Multivariate Extreme Events (AI Exploration of Wildland Fire Prediction)

Focal Areas: This project responds to two focal areas identified in the DOE Call for AI4ESP White Papers: 1) Predictive modeling through the use of artificial intelligence (AI) techniques, and 2) insights gleaned from complex data using explainable AI and big data analytics. Science Challenge: Large wildland fires (hereafter wildfires) appearing as high-impact compound climate extreme events are closely related to hydroclimate and water cycle extremes that modulate surface fuel supply and combustibility. These compound events have multivariate climatic features (e.g., temperature, precipitation, relative humidity, wind, lightning) and societal drivers (e.g., forest management, land use change, human caused ignitions). Meanwhile, they induce strong feedbacks to the coupled atmosphere, biosphere, and hydrosphere by perturbing regional and global radiation budget as well as ecological, biogeochemical, and water cycles across multiple spatiotemporal scales. The nonlinear interactions between these natural and anthropogenic components of the Earth system are too complex to be completely and adequately represented in today’s Earth system models (ESMs). The inherent stochastic nature of fire activity at all scales further increases the difficulty of its prediction using ESMs that are usually developed from deterministic equations and parameterizations. Besides, concurrence of long-term (decadal to interdecadal) global climate change and fire regime shifts overlapping with short-term (intraseasonal to interannual) variations of regional fire weather and burning activity confound predictability of these compound extreme events. We propose to address the above scientific challenges by using machine learning (ML)-based data-driven modeling techniques to integrate observations and physically-based ESMs’ simulations in a computationally efficient hybrid prediction system. This prediction system is supposed to characterize the wildfire’s sensitivity to climate and exogenous drivers at high resolution (~ 0.25°) on subseasonal to seasonal (S2S) timescales providing improved predictability and explainability. We will use the system to help identify: (1) What are the computational elements of a hybrid system needed to predict compound climate extreme events such as global wildfires? (2) What are the key drivers (either natural or anthropogenic) that modulate short-term variations of multivariate fire weather and burning activity over different regions? How can one take advantage of those driver-response relationships to improve the predictability of large wildfires on S2S time scales? (3) What are the underlying physical mechanisms and sources of improved predictability? Which ML techniques are optimal in revealing and adapting these mechanisms?

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Accuracy versus precision in boosted top tagging with the ATLAS detector

The identification of top quark decays where the top quark has a large momentum transverse to the beam axis, known as top tagging , is a crucial component in many measurements of Standard Model processes and searches for beyond the Standard Model physics at the Large Hadron Collider. Machine learning techniques have improved the performance of top tagging algorithms, but the size of the systematic uncertainties for all proposed algorithms has not been systematically studied. This paper presents the performance of several machine learning based top tagging algorithms on a dataset constructed from simulated proton-proton collision events measured with the ATLAS detector at $\sqrt{s}$ = 13 TeV. The systematic uncertainties associated with these algorithms are estimated through an approximate procedure that is not meant to be used in a physics analysis, but is appropriate for the level of precision required for this study. The most performant algorithms are found to have the largest uncertainties, motivating the development of methods to reduce these uncertainties without compromising performance. To enable such efforts in the wider scientific community, the datasets used in this paper are made publicly available.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A New Era of Discovery: The 2023 Long-Range Plan for Nuclear Science (V.1.2)

Nuclear science is the investigation of how protons and neutrons are formed from elementary particles and how the forces between those particles produce both nuclei and the vast variety of nuclear phenomena that occur in the universe. It has evolved into a broad field that addresses profound scientific questions: Where does the mass of visible matter come from? How do stars ignite, live, and die? How do nuclei illuminate the search for new laws of nature? This science points the way to using nuclei to build new technologies that benefit society. The 2015 Nobel Prize in physics was shared by nuclear physicists Art McDonald and Takaaki Kajita for the discovery of neutrino oscillations, which confirmed that neutrinos have mass. Our progress on big questions like this one since 2015 has been remarkable owing to new experimental tools, theoretical breakthroughs, powerful computational techniques, and the talented people who make these innovations possible. Focusing on these new tools, the Facility for Rare Isotope Beams (FRIB) at Michigan State University is already producing exciting results on decays of never-before-produced isotopes a year after it was completed on time and on budget. The energy upgrade of the Continuous Electron Beam Accelerator Facility (CEBAF) at the Thomas Jefferson National Accelerator Facility (Jefferson Lab) was also completed on schedule and on budget—new data from this facility are revealing the spectrum, structure, and dynamics of protons, neutrons, nuclei, and mesons. On the theory front, we can now calculate the distribution of quarks inside the proton from first principles. The implementation of artificial intelligence (AI) and machine learning (ML) techniques has led to improved data analysis and increased efficiency in running experiments and theoretical calculations. The impact of nuclear science goes beyond expanding the frontiers of knowledge about matter in the universe. We simultaneously develop a STEM work force that advances the security, technology, health, and wealth of our nation. Some connections are obvious. Expert scientists trained to work with radioactive nuclei are in demand in nuclear security arenas and are highly sought after by various government agencies and private industries. Graduate students and postdoctoral fellows (postdocs) obtain extensive computational, modeling, and data science skills that are similarly in high demand. Less obvious but equally important is the connection between these trained scientists and success in other professions, including medicine, energy, and entrepreneurial pursuits. The workforce that enables discovery in nuclear science also makes breakthroughs in technologies with tremendous impact on the nation’s economic advancement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

5G Energy FRAME: The Design and Implementation of Data, Model, and Use Case (Year 2 Report)

This report summarizes the Year 2 work of Pacific Northwest National Laboratory’s (PNNL’s) 5G Fabricated Resource and Asset Management Encompassment for energy infrastructure (Energy FRAME) project funded by the Department of Energy Office of Science’s Advanced Scientific Computing Research (ASCR) Program. In this report, newest 5G equipment testing results are presented, along with two 5G-enabled AI/ML examples for grid applications; in addition, the work flow of grid edge, cloud, and High Performance Computing (HPC) platform is introduced, to support and interface the cross-domain simulation for power system transmission, distribution, and communication networks. Last but not least, the outlook for Year 3 work and the overarching impact of 5G Energy FRAME work to a multitude of stakeholders are provided. Additional 5G performance data now is shared through the publicly available weblink, https://www.pnnl.gov/projects/5g-energy-frame/publications

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Report for the DOE Office of Science Workshop on Envisioning Frontiers in AI and Computing for Biological Research

Artificial intelligence (AI), machine learning (ML), and high-performance computing (HPC) are poised to transform biological research, spurring innovation in biotechnology and biosystems design. "is transformation will bring an explosion of new capabilities to control the expression of genomic information in living organisms and harness that information to invent new biobased technologies (Jinek et al. 2012; NASEM 2025).

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 OSTI2025

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john↗
DOE OSTI2025

Transforming Energy Through Computational Excellence: A View From NREL

At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A standards perspective on genomic data reusability and reproducibility

Genomic and metagenomic sequence data provides an unprecedented ability to re-examine findings, offering a transformative potential for advancing research, developing computational tools, enhancing clinical applications, and fostering scientific collaboration. However, effective and ethical reuse of genomics data is hampered by numerous technical and social challenges. The International Microbiome and Multi’Omics Standards Alliance (IMMSA, https://www.microbialstandards.org/) and the Genomic Standards Consortium (GSC, https://gensc.org) hosted a 5-part seminar series “A Year of Data Reuse” in 2024 to explore challenges and opportunities of data reuse and reproducibility across disparate domains of the genomic sciences. Addressing these challenges will require a multifaceted approach, including common metadata reporting, clear communication, standardized protocols, improved data management infrastructure, ethical guidelines, and collaborative policies that prioritize transparency and accessibility. We offer strategies to enable responsible and technically feasible data reuse, recognition of data reproducibility challenges, and emphasizing the importance of cross-disciplinary efforts in the pursuit of open science and data-driven innovation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Evaluation of pre-training large language models on leadership-class supercomputers

Large language models (LLMs) have arisen rapidly to the center stage of artificial intelligence as the foundation models applicable to many downstream learning tasks. However, how to effectively build, train, and serve such models for many high-stake and first-principle-based scientific use cases are both of great interests and of great challenges. Moreover, pre-training LLMs with billions or even trillions of parameters can be prohibitively expensive not just for academic institutions, but also for well-funded industrial and government labs. Furthermore, the energy cost and the environmental impact of developing LLMs must be kept in mind. Here, in this work, we conduct a first-of-its-kind performance analysis to understand the time and energy cost of pre-training LLMs on the Department of Energy (DOE)’s leadership-class supercomputers. Employing state-of-the-art distributed training techniques, we evaluate the computational performance of various parallelization approaches at scale for a range of model sizes, and establish a projection model for the cost of full training. Our findings provide baseline results, best practices, and heuristics for pre-training such large models that should be valuable to HPC community at large. We also offer insights and optimization strategies for using the first exascale computing system, Frontier, to train models of the size of GPT-3 and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Towards philosophical reasoning with agentic LLMs: Socratic method for scientific assistance

As large language models (LLMs) become central tools in science, improving their reasoning capabilities is critical for meaningful and trustworthy applications. We introduce a Socratic agent for scientific reasoning, implemented through a structured system prompt that guides LLMs via classical principles of inquiry. Unlike typical prompt engineering or retrieval-based methods, our approach leverages definition, analogy, hypothesis elimination, and other Socratic techniques to generate more coherent, critical, and domain-aware responses. We evaluate the agent across diverse scientific domains and benchmark it on the abstraction and reasoning corpus challenge dataset, achieving 97.15% under a fixed prompting protocol and without fine-tuning or external tools. Expert evaluation shows improved reasoning depth, clarity, and adaptability over conventional LLM outputs, suggesting that structured prompting rooted in philosophical reasoning can improve the scientific utility of language models.

LLM reasoning↗
DOE OSTI2025

Baseflow Identification via Explainable AI With Kolmogorov‐Arnold Networks

Abstract Hydrological models often involve constitutive laws that may not be optimal in every application. We propose to replace such laws with the Kolmogorov‐Arnold networks (KANs), a class of neural networks designed to identify symbolic expressions. We demonstrate KAN's potential on the problem of baseflow identification, a notoriously challenging task plagued by significant uncertainty. KAN‐derived functional dependencies of the baseflow components on the aridity index outperform their original counterparts; they demonstrate that water availability, rather than potential evapotranspiration, drives baseflow by constraining actual evapotranspiration under arid conditions. On a test set, they increase the Nash‐Sutcliffe efficiency (NSE) by 65%, decrease the root mean squared error by 29%, and increase the Kling‐Gupta efficiency by 34%. This superior performance is achieved while reducing the number of fitting parameters from three to two. Next, we use data from 378 catchments across the continental United States to refine the water‐balance equation at the mean‐annual scale. The KAN‐derived equations based on the refined water balance outperform both the current aridity index model, with up to a 105% increase in NSE, and the KAN‐derived equations based on the original water balance. While the performance of our model and tree‐based machine learning methods is similar, KANs offer the advantage of simplicity and transparency and require no specific software or computational tools. This case study focuses on the aridity index formulation, but the approach is flexible and transferable to other hydrological processes. Plain Language Summary Equations used in hydrologic model are often suboptimal, resulting in reduced prediction accuracy and efficiency. We implemented Kolmogorov‐Arnold networks (KAN), a machine learning algorithm for deriving symbolic formulations, to estimate groundwater recharge and showed that it outperforms an existing state‐of‐the‐art semi‐empirical formulation. In hydrology, Nash‐Sutcliffe efficiency (NSE), root mean squared error (RMSE), and Kling‐Gupta efficiency (KGE) are commonly used to evaluate model performance. Higher NSE and KGE values indicate better performance, while lower RMSE values are preferable. Our results show that NSE increased by 71%, RMSE decreased by 32%, and KGE improved by 25%. In addition, KAN identifies an optimal functional form and can be used to derive new analytical formulas using the prior knowledge. The KAN‐inspired equation outperformed the original formulation and reduced the fitting parameters. Furthermore, we refined the water‐balance equation at the mean‐annual scale and showed that, based on the new water‐balance equation, KAN can derive new formulations that are superior to the original aridity index formulations (up to 105% increase in NSE) and KAN‐derived equations based on the original water balance. These findings highlight the significant potential of KAN to advance the scientific understanding of a wide range of hydrologic processes. Key Points Kolmogorov‐Arnold networks (KANs) enhance interpretability of machine‐learned hydrological models KAN‐derived symbolic formulations outperform state‐of‐the‐art semi‐empirical aridity indices KAN‐identified functional form yields an analytical index with fewer fitting parameters and improved performance

baseflow↗
DOE OSTI2024

Early Inference of Nuclear Technology-Directed Research Activities of Authors from Scientific Publications

Nuclear research articles can provide information about early nuclear proliferation indicators such as influential research entities and technology capability levels of a country, but detection of nuclear activities typically occurs after they have started. We investigate the extent to which nuclear research articles can be used to infer whether a research entity will acquire or develop a nuclear technology before it happens. Early detection of nuclear proliferation or technology development indicators from data is challenging due to partial observability, sparse and unlabeled information, and confounding signals from multiple concurrent activities. This paper presents the early detection problem as a sequential decision-making, goal inference problem, where the objective is to characterize and predict an individual’s, organization’s, or a country’s intent (unobserved goal-directed behavior) towards developing a nuclear capability from partially observed sequences of their research publications, using inverse reinforcement learning and Bayesian goal inference methods. A computational framework is presented, and its application demonstrated using 29,196 Scopus records for a case study related to a civil nuclear capability. The case study results serve as a proof-of-concept demonstration for inference of technology-directed research activity of authors who publish in the nuclear domain. The inference method, combined with advanced computing, may be used to assess and monitor activities pertaining to early developmental stages of a nuclear technology or capability, which in turn can help to identify and prioritize activities with nuclear proliferation potential for further investigation.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗