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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↗

Two transitions in complex eigenvalue statistics: Hermiticity and integrability breaking

Open quantum systems have complex energy eigenvalues which are expected to follow non-Hermitian random matrix statistics, when chaotic, or two-dimensional (2d) Poisson statistics, when integrable. We investigate the spectral properties of a many-body quantum spin chain, i.e., the Hermitian Heisenberg model with imaginary disorder. Its rich complex eigenvalue statistics is found to separately break both Hermiticity and integrability at different scales of the disorder strength. With no disorder, the system is integrable and Hermitian, with spectral statistics corresponding to the 1d Poisson point process. At very small disorder, we find a transition from 1d Poisson statistics to an effective D -dimensional Poisson point process, showing Hermiticity breaking. At intermediate disorder, we find integrability breaking, as inferred from the statistics matching that of non-Hermitian complex symmetric random matrices in class AI † . For large disorder, as the spins align, we recover the expected integrability (now in the non-Hermitian setup), indicated by 2d Poisson statistics. These conclusions are based on fitting the spin-chain data of numerically generated nearest- and next-to-nearest-neighbor spacing distributions to an effective 2d Coulomb gas description at inverse temperature β . We confirm that such an effective description of random matrices also applies in classes AI † and AII † up to next-to-nearest-neighbor spacings. Published by the American Physical Society 2025

Akemann, Gernot (ORCID:0000000217104258)↗

Data Readiness for Scientific AI at Scale

This paper examines how Data Readiness for AI (DRAI) principles apply to leadership-scale scientific datasets used to train foundation models. We analyze archetypal workflows across four representative domains—climate, nuclear fusion, bio/health, and materials—to identify common preprocessing patterns and domain-specific constraints. We introduce a two-dimensional readiness framework that combines canonical preprocessing patterns with a five-level operational readiness scale, both tailored to high-performance computing (HPC) environments. This framework helps outline key challenges in transforming large-scale scientific data into formats suitable for scalable AI training. Together, these dimensions form a conceptual maturity matrix that characterizes scientific data readiness and guides infrastructure development toward standardized, cross-domain support for scalable and reproducible AI for science.

Brewer, Wes [ORNL] (ORCID:0000000236393956)↗

Recent advances in describing and driving crystal nucleation using machine learning and artificial intelligence

With the advent of faster computer processors and especially graphics processing units (GPUs) over the last few decades, the use of data-intensive machine learning (ML) and artificial intelligence (AI) has increased greatly, and the study of crystal nucleation has been one of the beneficiaries. In this study, we outline how ML and AI have been applied to address four outstanding difficulties of crystal nucleation: how to discover better reaction coordinates (RCs) for describing accurately non-classical nucleation situations; the development of more accurate force fields for describing the nucleation of multiple polymorphs or phases for a single system; more robust identification methods for determining crystal phases and structures; and as a method to yield improved course-grained models for studying nucleation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

AOI.1 Application of Artificial Intelligence techniques enabling coal fired power plants the ability to achieve higher efficiency, improved availability, and increased reliability of their operations (Final Report)

During this effort, SparkCognition with support from the Electric Power Research Institute (EPRI) was tasked with applying artificial intelligence (AI) to improve the reliability, efficiency, and safety of operations at a coal-fired plant. By implementing AI techniques, like machine learning (ML), it is believed that operators can leverage existing data sources to gain more insights such as advanced warning of machine degradation. With enough lead time, a reliability engineer can take action to minimize, or even avoid, impact to production. To complete this work effort, SparkCognition developed and refined an ML-based model using sensor data for a Steam Turbine unit at a host site. The models were deployed in an online, web-based solution that allows users to visualize model outputs and supporting data. The final solution, based on SparkCognition’s proprietary software platform called SparkPredict®, was shared with EPRI who completed an online evaluation of results to determine the solution’s ability to detect actionable events.

20 FOSSIL-FUELED POWER PLANTS↗

Leveraging ARM Data to Improve Models for Predictive Understanding of Energy and Security Challenges

Extreme weather and natural hazards can disrupt the energy sector, affecting demand, generation, transmission, distribution, consumption and operational planning at regional and national scales. These disruptions stem from a broad range of atmospheric phenomena, including winter storms, freezing rain, wet snow loading, severe convection, flooding and landslides, wildfires, prolonged heat, and drought. Many of these same phenomena can also affect national security through impacts to transportation and infrastructure. To support the U.S. Department of Energy (DOE) focus on energy resilience and national security, the Atmospheric Radiation Measurement (ARM) User Facility is uniquely positioned to contribute measurement data, analyses, and modeling frameworks that can significantly improve predictive understanding of these hazards to mitigate their effects. To explore this opportunity, ARM convened a two-part virtual workshop in November 2025. The workshop engaged interdisciplinary experts in atmospheric science, energy systems, modeling, and operations. The goal of the meeting was to engage with these interdisciplinary experts to address three questions: • What are examples of atmospheric processes that represent significant risks to energy security or national security and where are those risks greatest? • What measurements or measurement strategies would improve ARM’s capacity to address these issues? • How can ARM and users of the ARM facility better work with the Energy Exascale Earth System Model (E3SM) and multi-sector modeling communities to apply ARM data to improving E3SM simulations of these phenomena? Participants were asked to submit white papers ahead of the meeting to initiate thinking on these themes and to help organize discussions. Workshop sessions were then organized around themes identified in the white papers. First from the white papers and then through subsequent discussions, workshop participants identified many examples that address the three questions listed above. Participants called out energy system vulnerabilities to weather phenomena such as the impact of freezing rain, strong winds, and excessive heat on power grids. They also noted the effects that weather phenomena could have on energy demand or supply (e.g., through effects of extreme temperatures). They called out security vulnerabilities such as impacts to crops from aerosol-borne pathogens and risks to industry due to melting permafrost in the Arctic. In all, over a dozen meteorological phenomena were linked to energy or security vulnerabilities. For many of the identified phenomena, participants pointed out where ARM was well poised to address issues (e.g., through measurements of cloud microphysics to inform studies of freezing rain) but also noted needs for additional measurements or modified measurement strategies. For example, adaptive scanning of severe weather would be valuable for probing winter storms or severe convection. Participants pointed out the value in integrating external observations with ARM measurements and with applying artificial intelligence (AI) to ARM observation analysis and they advocated for using model simulations to help optimize measurement strategies through Observing System Simulation Experiments (OSSEs). It was clear from the workshop that there are many ways that ARM observations can be used to mitigate energy and security concerns, but meeting participants were also asked to identify what they considered to be the greatest opportunities by ranking issues pertaining to the three workshop questions. This was accomplished through a survey administered to participants between the two virtual sessions. The highest-priority phenomena identified were winter storms, severe convection, and arctic processes. Discussion in the second session, therefore, focused primarily on these three areas, which were most fully developed in exploring ARM opportunities. Nevertheless, it was also clear that ARM has opportunities to contribute to all the identified topics. This report describes the workshop, including input from discussion and white papers (Sections 2 and 3) and a list of priority recommendations (section 4). Many other ideas for ARM contributions are discussed in individual white papers (Appendix D).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Artificial intelligent decision support for low-cost launch vehicle integrated mission operations

The feasibility, benefits, and risks associated with Artificial Intelligence (AI) Expert Systems applied to low cost space expendable launch vehicle systems are reviewed. This study is in support of the joint USAF/NASA effort to define the next generation of a heavy-lift Advanced Launch System (ALS) which will provide economical and routine access to space. The significant technical goals of the ALS program include: a 10 fold reduction in cost per pound to orbit, launch processing in under 3 weeks, and higher reliability and safety standards than current expendables. Knowledge-based system techniques are being explored for the purpose of automating decision support processes in onboard and ground systems for pre-launch checkout and in-flight operations. Issues such as: satisfying real-time requirements, providing safety validation, hardware and Data Base Management System (DBMS) interfacing, system synergistic effects, human interfaces, and ease of maintainability, have an effect on the viability of expert systems as a useful tool.

Szatkowski, Gerard P.↗

A knowledge-based tool for multilevel decomposition of a complex design problem

Although much work has been done in applying artificial intelligence (AI) tools and techniques to problems in different engineering disciplines, only recently has the application of these tools begun to spread to the decomposition of complex design problems. A new tool based on AI techniques has been developed to implement a decomposition scheme suitable for multilevel optimization and display of data in an N x N matrix format.

Rogers, James L.↗

Expert system decision support for low-cost launch vehicle operations

Progress in assessing the feasibility, benefits, and risks associated with AI expert systems applied to low cost expendable launch vehicle systems is described. Part one identified potential application areas in vehicle operations and on-board functions, assessed measures of cost benefit, and identified key technologies to aid in the implementation of decision support systems in this environment. Part two of the program began the development of prototypes to demonstrate real-time vehicle checkout with controller and diagnostic/analysis intelligent systems and to gather true measures of cost savings vs. conventional software, verification and validation requirements, and maintainability improvement. The main objective of the expert advanced development projects was to provide a robust intelligent system for control/analysis that must be performed within a specified real-time window in order to meet the demands of the given application. The efforts to develop the two prototypes are described. Prime emphasis was on a controller expert system to show real-time performance in a cryogenic propellant loading application and safety validation implementation of this system experimentally, using commercial-off-the-shelf software tools and object oriented programming techniques. This smart ground support equipment prototype is based in C with imbedded expert system rules written in the CLIPS protocol. The relational database, ORACLE, provides non-real-time data support. The second demonstration develops the vehicle/ground intelligent automation concept, from phase one, to show cooperation between multiple expert systems. This automated test conductor (ATC) prototype utilizes a knowledge-bus approach for intelligent information processing by use of virtual sensors and blackboards to solve complex problems. It incorporates distributed processing of real-time data and object-oriented techniques for command, configuration control, and auto-code generation.

Szatkowski, G. P.↗

A scheduling and diagnostic system for scientific satellite GEOTAIL using expert system

The Intelligent Satellite Control Software (ISACS) for the geoMagnetic tail observation satellite named GEOTAIL (launched in July 1992) has been successfully developed. ISACS has made it possible by applying Artificial Intelligence (AI) technology including an expert system to autonomously generate a tracking schedule, which originally used to be conducted manually. Using ISACS, a satellite operator can generate a maximum four day period of stored command stream autonomously and can easily confirm its safety. The ISACS system has another function -- to diagnose satellite troubles and to suggest necessary remedies. The workload of satellite operators has drastically been reduced since ISACS has been introduced into the operations of GEOTAIL.

Nakatani, I↗

Benefits of Ka-band GaN MMIC High Power Amplifiers With Wide Bandwidth and High Spectral/Power Added Efficiencies for Cognitive Radio Platforms

A cognitive radio on a future NASA near-Earth spacecraft will be capable of sensing its environment and dynamically adapting its operating parameters to provide the desired SATCOM service to the mission. A key component that can enable this type of operation is a high-power amplifier (HPA) that resides on the radio platform. In this paper, we present the RF performance characteristics of a Ka-band gallium nitride (GaN) monolithic microwave integrated circuit (MMIC) based HPA for cognitive radio platforms. These characteristics include the output power, gain, power added efficiency (PAE), RMS error vector magnitude (EVM), spectral efficiency, 3rd-order intermodulation distortion (IMD) products, spectrum, spectral regrowth, noise figure (NF), and phase noise. The data presented indicates that the HPA meets NTIA, military, and commercial spectral mask requirements. In addition, we discuss the benefits offered by the above performance characteristics toward the design and implementation of a cognitive radio platform. Furthermore, as examples, we discuss three potential use cases that apply artificial intelligence (AI) and machine learning (ML) techniques and exploit the performance characteristics discussed above to provide a knowledge-based cognitive radio platform design for SATCOM. Thus, cognitive radios with performance flexibility can enable roaming and provide seamless interoperability autonomously in the future between NASA, commercial, and other space networks owned by U.S. government agencies.

Gallium nitride↗

Benefits of Ka-band GaN MMIC High Power Amplifiers With Wide Bandwidth and High Spectral/Power Added Efficiencies for Cognitive Radio Platforms

A cognitive radio on a future NASA near-Earth spacecraft will be capable of sensing its environment and dynamically adapting its operating parameters to provide the desired SATCOM service to the mission. A key component that can enable this type of operation is a high-power amplifier (HPA) that resides on the radio platform. In this report, we present the RF performance characteristics of a Ka-band gallium nitride (GaN) monolithic microwave integrated circuit (MMIC) based HPA for cognitive radio platforms. These characteristics include the output power, gain, power added efficiency (PAE), RMS error vector magnitude (EVM), spectral efficiency, 3rdorder intermodulation distortion (IMD) products, spectrum, spectral regrowth, noise figure (NF), phase noise, and group delay. The data presented indicates that the HPA meets NTIA, military, and commercial spectral mask requirements. In addition, we discuss the benefits offered by the above performance characteristics toward the design and implementation of a cognitive radio platform. Furthermore, as examples, we discuss three potential use cases that apply artificial intelligence (AI) and machine learning (ML) techniques and exploit the performance characteristics discussed above to provide a knowledge-based cognitive radio platform design for SATCOM. Thus, cognitive radios with performance flexibility can enable roaming and provide seamless interoperability autonomously in the future between NASA, commercial, and other space networks owned by U.S. government agencies.

Gallium nitride↗

Tradeoffs When Considering Deep Reinforcement Learning for Contingency Management in Advanced Air Mobility

Air transportation is undergoing a rapid evolution globally with the introduction of Advanced Air Mobility (AAM) and with it comes novel challenges and opportunities for transforming aviation. As AAM operations introduce increasing heterogeneity in vehicle capabilities and density, increased levels of automation are likely necessary to achieve operational safety and efficiency goals. This paper focuses on one example where increased automation has been suggested. Autonomous operations will need contingency management systems that can monitor evolving risk across a span of interrelated (or interdependent) hazards and, if necessary, execute appropriate control interventions via supervised or automated decision making. Accommodating this complex environment may require automated functions (autonomy) that apply artificial intelligence (AI) techniques that can adapt and respond to a quickly changing environment. This paper explores the use of Deep Reinforcement Learning (DRL) which has shown promising performance in complex and high-dimensional environments where the objective can be constructed as a sequential decision-making problem. An extension of a prior formulation of the contingency management problem as a Markov Decision Process (MDP) is presented and uses a DRL framework to train agents that mitigate hazards present in the simulation environment. A comparison of these learning-based agents and classical techniques is presented in terms of their performance, verification difficulties, and development process.

machine learningautonomous systems; flight simulat↗

Tradeoffs When Considering Deep Reinforcement Learning for Contingency Management in Advanced Air Mobility

Air transportation is undergoing a rapid evolution globally with the introduction of Advanced Air Mobility (AAM) and with it comes novel challenges and opportunities for transforming aviation. As AAM operations introduce increasing heterogeneity in vehicle capabilities and density, increased levels of automation are likely necessary to achieve operational safety and efficiency goals. This paper focuses on one example where increased automation has been suggested. Autonomous operations will need contingency management systems that can monitor evolving risk across a span of interrelated (or interdependent) hazards and, if necessary, execute appropriate control interventions via supervised or automated decision making. Accommodating this complex environment may require automated functions (autonomy) that apply artificial intelligence (AI) techniques that can adapt and respond to a quickly changing environment. This paper explores the use of Deep Reinforcement Learning (DRL) which has shown promising performance in complex and high-dimensional environments where the objective can be constructed as a sequential decision-making problem. An extension of a prior formulation of the contingency management problem as a Markov Decision Process (MDP) is presented and uses a DRL framework to train agents that mitigate hazards present in the simulation environment. A comparison of these learning-based agents and classical techniques is presented in terms of their performance, verification difficulties, and development process.

machine learning↗

Approach for Autonomous Control of Unmanned Aerial Vehicle Using Intelligent Agents for Knowledge Creation

This paper describes the development of a planned approach for Autonomous operation of an Unmanned Aerial Vehicle (UAV). A Hybrid approach will seek to provide Knowledge Generation through the application of Artificial Intelligence (AI) and Intelligent Agents (IA) for UAV control. The applications of several different types of AI techniques for flight are explored during this research effort. The research concentration is directed to the application of different AI methods within the UAV arena. By evaluating AI and biological system approaches. which include Expert Systems, Neural Networks. Intelligent Agents, Fuzzy Logic, and Complex Adaptive Systems, a new insight may be gained into the benefits of AI and CAS techniques applied to achieving true autonomous operation of these systems. Although flight systems were explored, the benefits should apply to many Unmanned Vehicles such as: Rovers. Ocean Explorers, Robots, and autonomous operation systems. A portion of the flight system is broken down into control agents that represent the intelligent agent approach used in AI. After the completion of a successful approach, a framework for applying an intelligent agent is presented. The initial results from simulation of a security agent for communication are presented.

Dufrene, Warren R., Jr.↗

NASA Framework for the Ethical Use of Artificial Intelligence (AI)

The NASA Framework for the Ethical Use of Artificial Intelligence (AI) provides six key principles to guide NASA's use of AI. The principles are NASA's AI must be 1. Fair, 2., Explainable and transparent, 3. Accountable, 4. Secure and safe, 5. Human-centric and societally beneficial, and 6. Scientifically and technically robust. The framework describes each ethical AI principle, and then applies that principle to NASA work. The framework also includes a list of questions practitioners should use to guide their AI work. Finally, the framework focuses on concrete, practical considerations for the next five - ten years, while also beginning to lay the foundation for longer-term disruptive change as human-level (or beyond) AI is created.

Artificial Intelligence↗

Adapting a Trusted AI Framework to Space Mission Autonomy

As artificial intelligence (AI) is increasingly pro- posed for new and future capabilities in space missions, the question of how to trust AI-enabled space autonomy has been explored. Recently, a collaboration between The Aerospace Corporation (Aerospace) and NASA’s Jet Propulsion Labora- tory (JPL) investigated how Aerospace’s Trusted AI Frame- work could be applied to two JPL projects that planned on lev- eraging AI for critical autonomous tasks. This combined effort led to many insights in the practical implementation of trusted AI along with considerable updates to the Trusted AI Frame- work that tailored its topic threads to space exploration. This document cohesively summarizes the enhanced framework as tailored to space missions as well as estimation of the level of trust required as a function of mission criticality and key stakeholders. The goal of this work is to provide a set of best practices to inform autonomy researchers, flight engineers, mission and proposal reviewers, and instrument and mission principal investigators (PI’s) to drive AI-based autonomy that maximizes trust and lowers the barriers to mission adoption for both science and engineering applications.

Amini, Rashied↗

The Role of Ontologies in Schema-based Program Synthesis

Program synthesis is the process of automatically deriving executable code from (non-executable) high-level specifications. It is more flexible and powerful than conventional code generation techniques that simply translate algorithmic specifications into lower-level code or only create code skeletons from structural specifications (such as UML class diagrams). Key to building a successful synthesis system is specializing to an appropriate application domain. The AUTOBAYES and AUTOFILTER systems, under development at NASA Ames, operate in the two domains of data analysis and state estimation, respectively. The central concept of both systems is the schema, a representation of reusable computational knowledge. This can take various forms, including high-level algorithm templates, code optimizations, datatype refinements, or architectural information. A schema also contains applicability conditions that are used to determine when it can be applied safely. These conditions can refer to the initial specification, to intermediate results, or to elements of the partially-instantiated code. Schema-based synthesis uses AI technology to recursively apply schemas to gradually refine a specification into executable code. This process proceeds in two main phases. A front-end gradually transforms the problem specification into a program represented in an abstract intermediate code. A backend then compiles this further down into a concrete target programming language of choice. A core engine applies schemas on the initial problem specification, then uses the output of those schemas as the input for other schemas, until the full implementation is generated. Since there might be different schemas that implement different solutions to the same problem this process can generate an entire solution tree. AUTOBAYES and AUTOFILTER have reached the level of maturity where they enable users to solve interesting application problems, e.g., the analysis of Hubble Space Telescope images. They are large (in total around 100kLoC Prolog), knowledge intensive systems that employ complex symbolic reasoning to generate a wide range of non-trivial programs for complex application do- mains. Their schemas can have complex interactions, which make it hard to change them in isolation or even understand what an existing schema actually does. Adding more capabilities by increasing the number of schemas will only worsen this situation, ultimately leading to the entropy death of the synthesis system. The root came of this problem is that the domain knowledge is scattered throughout the entire system and only represented implicitly in the schema implementations. In our current work, we are addressing this problem by making explicit the knowledge from Merent parts of the synthesis system. Here; we discuss how Gruber's definition of an ontology as an explicit specification of a conceptualization matches our efforts in identifying and explicating the domain-specific concepts. We outline the dual role ontologies play in schema-based synthesis and argue that they address different audiences and serve different purposes. Their first role is descriptive: they serve as explicit documentation, and help to understand the internal structure of the system. Their second role is prescriptive: they provide the formal basis against which the other parts of the system (e.g., schemas) can be checked. Their final role is referential: ontologies also provide semantically meaningful "hooks" which allow schemas and tools to access the internal state of the program derivation process (e.g., fragments of the generated code) in domain-specific rather than language-specific terms, and thus to modify it in a controlled fashion. For discussion purposes we use AUTOLINEAR, a small synthesis system we are currently experimenting with, which can generate code for solving a system of linear equations, Az = b.

Bures, Tomas↗