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In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science

AC and DC Fault Management for Megawatt Electrified Aircraft Electrical Powertrains - Task 2: Power Quality Filtering Using Nanocrystalline Soft Magnetic Inductor

The NASA RTAPS program on AC and DC Fault Management for Megawatt Electrified Power Train is a multi-year joint project with Pratt & Whitney (P&W), Collins Aerospace (CA), and RTX Technology Research Center (RTRC). This research program focuses on the high-voltage distribution issues that present a significant technological obstacle in the adoption of Electrified Aviation Propulsion (EAP) systems. One challenge to the adoption of high-voltage distribution systems with power electronic converters is the need for filter elements to limit the generation and propagation of noise, protect the cable systems from premature aging and prevent against excessive heating within subcomponents due to high-frequency induced currents. While increased distribution voltages aide in reducing the cable mass for a fixed power system, the associated mass with the filtering elements for power electronic converter can grow with increasing distribution voltages – thereby mitigating any benefit associated with increasing the distribution system voltage. To enable high-voltage distribution systems with high system specific power densities, new magnetic materials must be developed. Therefore, the second task of the NASA RTAPS program is associated with the design and application of advanced soft magnetic components for Megawatt class electric propulsion systems, specifically the motor drive system. This report covers the collaborative work between NASA Glenn Research Center (GRC), RTRC, P&W and CA in the development of three types of magnetic components over the span of the three-year program. These critical magnetic components are the DC side EMI filter, which limits the propagation of harmful electromagnetic noise to the rise of the distribution system, and the AC side damping with the dv/dt filter, which limits the fast rise time of the power electronic converter output voltage to limit the degradation on the cable/motor insulation systems. Each of these components are investigated from component level design and are optimized at the system level with a combined modelling and testing effort. In the final experimental evaluation of the NASA developed soft magnetic material with a dv/dt filter, a commercial-off-the-shelf (COTS) magnetic core and the GRC magnetic core are optimized and loaded at 320Arms to evaluate their difference in performance. After a run time of 30 minutes in a MW-class motor driver at RTRC, the NASA GRC cores were found to not only offer a lower temperature rise of nearly 25°𝐶, but also a reduction in measured core loss of 25% (12.75W to 9.5W).

Elecrified Aircraft Propulsion

Physical and Operational Status of the Photovoltaic Systems in the Municipality of Pinotepa de Don Luis, Oaxaca, One Year after Their Installation [Estado fisico y operativo de los sistemas fotovoltaicos en el municipio de Pinotepa de Don Luis, Oaxaca un ano despues de su instalacion]

In November 1990, an inspection visit was made to the residential lighting photovoltaic systems that had been installed approximately one year before in the rural communities of the Municipality of Pinotepa de Don Luis, in the State of Oaxaca. The main purpose of the visit was to evaluate the physical and operational status of these systems. The systems typically consist of a photovoltaic module with a capacity of 30 or 35 Watts, an automotive type battery, an indicator of the status of charge of the battery, 3 fluorescent lamps and the corresponding installation, including cables, connection or outlet box and switches. It can be seen that the systems are in good physical condition and do not show any signs of intentionally caused damage. However, the incidence of failures is higher than what had been expected; therefore the operational status of these systems is considered to be below a level that could be accepted, with a tendency to getting worse. The main problem that has been detected is the lack of automatic charge controllers. This problem has caused other important failures. Serious deficiencies were appreciated in the installations, which show evidence of the poor workmanship of the installers. The lack of system standardization is evident, both regarding the components and the installation. As a consequence, there are technical factors which indicate that the installed systems will keep deteriorating at a rate faster than normal, and will stop operating in a short time unless urgent preventive and corrective measures are taken. The attitude of the users with respect to the systems is generally positive. However, there are elements that make the correct operation and maintenance of these systems a very difficult task. The users did not receive any training regarding the best way to operate and take care of their systems, nor any other information in relation to their technical limitations.

14 SOLAR ENERGY

Ares I-X Ground Diagnostic Prototype

Automating prelaunch diagnostics for launch vehicles offers three potential benefits. First, it potentially improves safety by detecting faults that might otherwise have been missed so that they can be corrected before launch. Second, it potentially reduces launch delays by more quickly diagnosing the cause of anomalies that occur during prelaunch processing. Reducing launch delays will be critical to the success of NASA's planned future missions that require in-orbit rendezvous. Third, it potentially reduces costs by reducing both launch delays and the number of people needed to monitor the prelaunch process. NASA is currently developing the Ares I launch vehicle to bring the Orion capsule and its crew of four astronauts to low-earth orbit on their way to the moon. Ares I-X will be the first unmanned test flight of Ares I. It is scheduled to launch on October 27, 2009. The Ares I-X Ground Diagnostic Prototype is a prototype ground diagnostic system that will provide anomaly detection, fault detection, fault isolation, and diagnostics for the Ares I-X first-stage thrust vector control (TVC) and for the associated ground hydraulics while it is in the Vehicle Assembly Building (VAB) at John F. Kennedy Space Center (KSC) and on the launch pad. It will serve as a prototype for a future operational ground diagnostic system for Ares I. The prototype combines three existing diagnostic tools. The first tool, TEAMS (Testability Engineering and Maintenance System), is a model-based tool that is commercially produced by Qualtech Systems, Inc. It uses a qualitative model of failure propagation to perform fault isolation and diagnostics. We adapted an existing TEAMS model of the TVC to use for diagnostics and developed a TEAMS model of the ground hydraulics. The second tool, Spacecraft Health Inference Engine (SHINE), is a rule-based expert system developed at the NASA Jet Propulsion Laboratory. We developed SHINE rules for fault detection and mode identification. The prototype uses the outputs of SHINE as inputs to TEAMS. The third tool, the Inductive Monitoring System (IMS), is an anomaly detection tool developed at NASA Ames Research Center and is currently used to monitor the International Space Station Control Moment Gyroscopes. IMS automatically "learns" a model of historical nominal data in the form of a set of clusters and signals an alarm when new data fails to match this model. IMS offers the potential to detect faults that have not been modeled. The three tools have been integrated and deployed to Hangar AE at KSC where they interface with live data from the Ares I-X vehicle and from the ground hydraulics. The outputs of the tools are displayed on a console in Hangar AE, one of the locations from which the Ares I-X launch will be monitored. In a previous publication, we discussed how we selected the three tools based primarily on their ability to be certified for human spaceflight and described our plans for the prototype. This abstract is due October 23, 2009, and the Ares I-X launch is currently scheduled for October 27, 2009. If this abstract is accepted, then the full paper will describe how the prototype performed before the launch. It will include an analysis of the prototype's accuracy, including false-positive rates, false-negative rates, and receiver operating characteristics (ROC) curves. It will also include a description of the prototype's computational requirements, including CPU usage, main memory usage, and disk usage. If the prototype detects any faults during the prelaunch period then the paper will include a description of those faults. Similarly, if the prototype has any false alarms then the paper will describe them and will attempt to explain their causes. Also, the paper will describe the three tools and how they are used in the prototype. It will include a description of the TEAMS models of the Ares I-X first-stage TVC and associated ground hydraulics and how we adapted the TVC model for use in real-time diagnostics. It will describe the SHINE rules used for fault detection and mode identification and the software architecture that interfaces the various pieces of existing software that are part of the prototype to one another. It will describe how we selected the sensor values and commands that were used to train the IMS model and how we optimized the number of clusters in the IMS model. It will include screen shots of the graphical display that we developed in Java to display the outputs of the three tools. Because Ares I-X data was not yet available to us while we were developing the prototype, we used historical data from the Space Shuttle's Solid Rocket Booster (SRB) TVCs and the associated ground hydraulics to train IMS and to test the entire prototype. Because most of the failure modes that we modeled have never occurred in the Shuttle we inserted simulated failures into the Shuttle data. The Ares I-X first-stage TVC is very similar to the SRB TVC and we expect the data will be very similar. After the launch, we will determine how similar the data actually is and report how any differences in the data affected the diagnostic accuracy of the prototype. Finally, although we did not get the prototype certified, we designed it in a way that it could be certified and wrote a preliminary certification plan. The paper will include a brief summary of how we considered the need for certification in the design of the prototype, how we tested the prototype before deploying it to Hangar AE, and how we would propose to get it certified if it were deployed as an operational system. The paper will conclude with a description of some of the challenges we faced and some of the lessons learned in developing and deploying the prototype.

International Space Station

Thermal Reservoir Networks for Modularly Expandable Thermal Microgrids

The Department of Defense (DoD) faces the substantial challenge of cost-effectively retrofitting one to two installations per month, each comprising approximately 1,000 buildings, to improve resilience, reduce energy consumption, and enhance energy supply security. Achieving these objectives requires optimal system selection and effective risk mitigation during system integration. To address this need, we introduce Platform-Based Design (PBD), a structured, hierarchical methodology adapted from other industrial sectors to the domain of energy system retrofits. We demonstrate the effectiveness of PBD through a techno-economic feasibility study comparing geothermal-coupled thermal energy networks (TENs) with conventional energy systems for heating, cooling, and powering 17 buildings at Joint Base Andrews (JBA) in Maryland. Our analysis illustrates that the PBD approach enables rigorous, data-driven, sequential decision making, resulting in a family of Pareto-optimal systems, among which the TEN emerged as the most promising solution. The selected TEN design integrates geothermal borefields, heat recovery heat pumps, photovoltaic (PV) arrays, and battery storage. Compared to the baseline system – gas heating combined with air-source chillers – the proposed TEN reduces annual imported energy by 74% and peak electricity demand by 45%, achieves a levelized cost of energy of $\$0.210$/kWh, and substantially enhances resilience. Life-cycle costs increase by approximately 6%, and initial investment costs are about 2.5 times higher than the baseline. However, if central plant infrastructure, district loops, and utility-scale PV and battery systems are privately funded and operated, the initial investment would fall below the baseline system cost. Critical to achieving these significant performance improvements were detailed nonlinear dynamic simulations coupling geothermal heat transfer, energy system operation, and realistic feedback control logic. These simulations identified essential design modifications and control strategy refinements that substantially reduced energy use, peak demand, and compressor shortcycling, thereby improving durability and reliability—issues that would have been significantly more expensive to resolve during operation. Additionally, the verification step highlighted sensitivities to key design parameters that could reduce initial investment by approximately $\$2$ million and reduce annual life-cycle costs more than $\$300,000$. We recommend adopting the PBD methodology for future feasibility studies and TEN pilot projects to gain valuable operational experience. Furthermore, we recommend that DoD invest in transferring and scaling the PBD methodology to other installations. This entails developing standardized computational frameworks and component libraries as well as training industry in conducting PBD. Such investments would enable rapid, robust, reliable, and cost-effective retrofits, supporting DoD’s ambitious energy system modernization goals.

Wetter, Michael [Lawrence Berkeley National Labora

System Identification for Integrated Aircraft Development and Flight Testing [l'Identification Des Systemes Pour le Developpement Integre des Aeronefs et les Essais en Vol]

Over the last decades flight vehicles such as aircraft and helicopters entering service and requiring increased operational effectiveness have with few exceptions experienced prolonged flight test development to achieve full certification. In many cases the original requirements had later to be reduced to enable release to service. The impact on the customer, and manufacturer has been considerable leading to increased costs and or reduced operational capabilities. These costly experiences are largely a result of the flight vehicle not behaving as modelled and designed. The evaluation of flight test data can be used as a tool for validating windtunnel results and mathematical models describing the flight dynamical behaviour. In this sense the uncertainty of important aerodynamic stability and control parameters can be reduced and the confidence of aircraft mathematical models improved. An additional important factor comes from the implementation of active control systems offering the promise of significantly increased flight vehicle performance and operational capability. This approach extends the traditional trade-offs between aerodynamics, structures and propulsion systems to include full- time, full-authority fly-by-wire/light systems. It is imperative that the aerodynamic stability and control parameters of such integrated flight and propulsion control systems have to turn out inflight as predicted, since inherent stability margins will be lower and the flight control system must correct these deficiencies to provide flight critical redundancy and safety. With the methodology of system identification from flight tests it is possible to sense the control inputs and the flight vehicle reactions Such as accelerations, rates and attitudes. The mathematical model, e.g. the model structure and parameters, has to be determined from the relationship of the measured control inputs and the system's responses. The aim of this symposium was to review the present state of the art of flight vehicle system and parameter identification techniques, and to provide a critical appraisal of current methods developed and applied to flight test data in a number of NATO nations. Particular emphasis was placed on practical aspects and lessons learned in order to generate information useful to the flight test community in industry and government agencies. The technical papers share invaluable experience and emphasize the advances of flight vehicle system identification over the last years to the point where confidence and robustness level is now reasonably high. The symposium covered overviews of identification methodologies, flight test techniques, recent aircraft and helicopter application programs, and a session of short papers covering up-to-the-minute flight test results. A final discussion included prepared comments from experts and concluded with key issues learned in the application of system identification and future research needs. The essential benefits to NATO nations can be condensed as follows: More accurate mathematical models for high bandwidth flight control systems, Improved assessment and evaluation of flying qualities, High fidelity mathematical models for flight vehicle development and mission training simulators, and generally, Reduced flight test time and costs.

Advisory Group for Aerospace Research and Developm

Nuclear Safety [Vol. 32, No. 4, October-December 1991]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 477 Report on the International Symposium on the Use of Probabilistic Safety Assessment for Operational Safety—PSA '91, S. Chakraborty and M. Khatib-Rahbar; 488 Good Relationships Are Pivotal in Nuclear Data Bases, A. S. Heger and B. V. Koen; 494 Technical Note: The Interagency Nuclear Safety Review Panel's Evaluation of the Ulysses Space Mission, J. A. Sholtis, Jr., D. A. Huff, L. B. Gray, N. P. Klug, and R. O. Winchester; ACCIDENT ANALYSIS: 502 The Severe Accident Analysis Program for the Savannah River Nuclear Production Reactors, M. L. Hyder; CONTROL AND INSTRUMENTATION: 511 A Framework for Selecting Suitable Control Technologies for Nuclear Power Plant Systems, R. A. Kisner; DESIGN FEATURES: 521 Containments for Gas-Cooled Power Reactors History and Status, P.W. Williams; ENVIRONMENTAL EFFECTS: 537 Indoor Radon: A Natural Risk, N. H. Harley and J.H. Harley; On the Importance of the Atmospheric Parameters in the Fission Products Distribution of a Severe Reactor Accident, M. C. Barla and A. R. Bayulken; Book Review: Health Effects of Exposure to Low Levels of Ionizing Radiation BEIR V, C. R. Richmond; WASTE AND SPENT FUEL MANAGEMENT: 555 Activities Related to Waste and Spent Fuel Management, M. D. Muhlheim and E. G. Silver OPERATING EXPERIENCES: 567 Effects of Component Aging on the Westhinghouse Control Rod Drive System, K. Sullivan and W. Gunther; 577 Reactor Shutdown Experience, Compiled by J. W. Cletcher, 580 Selected Safety-Related Events, Compiled by G. A. Murphy; 582 Operating U 8 Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver, RECENT DEVELOPMENTS: 596 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 610 Reports, Standards, and Safety Guides, D. S. Queener; 614 Proposed Rule Changes as of June 30, 1991; ANNOUNCEMENTS: 520 Workshop on PC PRAISE: A Probabilistic Fracture Mechanics Personal Computer Code for Nuclear Power Plant Piping Reliability Assessment; 536 Fifth Workshop on Nuclear Power Plant Containment Integrity; 624 New OECD "International Information System on Occupational Exposure (ISOE)"; 625 Harvard School of Public Health Announces Short Courses; 625 Eighth Power Plant Dynamics, Control and Testing Symposium; 626 Second Training Course on Off-Site Emergency Planning and Response for Nuclear Accidents; 618 The Authors; 622 Reviewers of Nuclear Safety, Vol 32.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Fluidized Bed Gasification For Conversion of Biomass and Waste Materials to Renewable Hydrogen

This project was undertaken in order to study the potential for hydrogen production, at low cost, from mixtures of biomass and municipal solid waste (MSW). This approach allows for the production of hydrogen with a very low fossil carbon burden, while taking advantage of tipping fees (associated with MSW) to improved process economics. The team sourced three primary feedstocks (wood, MSW, and waste plastics) and characterized them comprehensively using established techniques with a long track record in the field of gasification. All three primary feedstocks were highly reactive and lost most of their mass during initial devolatilization. The production of tars, including heavy tars, was quite high, and was most problematic in the case of the MSW and Waste Plastics feedstocks. Little practical difference was identified between the MSW and Waste Plastics materials, and the addition of bed-forming materials (dolomite and brown alumina) to the feedstocks was found to reduce production of tars during devolatilization under thermogravimetric analysis and/or Fischer Assay conditions. A series of four tests in a lab-scale bubbling-fluidized-bed gasifier, at 50 psig of pressure and about 825 C, confirmed these findings. Pellet feedstocks, broken into fragments, were used for these tests, and pellets comprised of 50% MSW and 50% biomass were found to be the best option in terms of fossil carbon burden, economic potential, and gasification characteristics. Tests were then undertaken in a pilot-scale gasifier facility based on the GTI U-Gas fluidized-bed gasification technology. The feedstock handling train of the 20 TPD U-Gas pilot-scale gasifier located in Des Plaines, IL, was operated under simulated gasification conditions, and the 50/50 pellets were found to be very robust and unproblematic. An improved design for the forward end of the feedstock injection screw of the gasifier was developed and installed. The design approach was based on improved passive cooling of the front-most shroud at the end of the screw, since this approach was found in comprehensive modeling studies to be more than sufficient to accomplish the project objectives associated with this phase of the work, while also avoiding thermal gradients that could have caused heat-stress-induced damage to the refractory around the feedstock inlet if an active cooling approach had been applied. Careful technoeconomic analysis (TEA) of two possible 1000 TPD facilities was carried out. The TEA of conversion of MSW with corn stover in one case, and MSW with woody feedstock in the other case, showed that both had the potential to provide hydrogen at about $1/kg (minimum selling price, 2018 dollar basis). Of the two TEA cases, the one that was based on the conversion of wood in the southeastern USA was found to have slightly better economic potential. The other TEA case was based on a real location in Nebraska and called for corn stover feedstock conversion along with MSW. An underserved communities outreach program plan was developed in cooperation with personnel from the Nebraska Public Power District.

08 HYDROGEN

Nuclear Safety [Vol. 32, No. 1, January-March 1991]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 The Safety Review and Approval Process for Space Nuclear Power Sources, G. L. Bennett; 19 Report on the American Nuclear Society International Topical Meeting: "The Safety, Status, and Future of Non-Commercial Reactors and Irradiation Facilities", E. G. Silver; 35 Book Review: Fission Product Transport Processes in Reactor Accidents, Proceedings to the International Centre tor Heat and Mass Processes T. S. Kress; 38 Fast Reactor Technology in the 1990s: A Summary of the 1990 International Fast Reactor Safety Meeting, A. E. Levin; ACCIDENT ANALYSIS: 56 Effects of Chemical Phenomena on LWR Severe Accident Fission Product Behavior, A. P. Malinauskas and T. S. Kress; CONTROL AND INSTRUMENTATION: 65 Technical Note: Safety Parameter Display Systems—10 Years Later, R. J. Eckenrode; 68 Potential Application of Neural Networks to the Operation of Nuclear Power Plants, R. E. Uhrig; DESIGN FEATURES: 80 Twenty-First DOE/NRC Nuclear Air-Cleaning Conference, R. R. Bellamy, D. W. Moeller, and M. W. First; 91 Impact of an Apparent Radiation Embrittlement Rate on the Life Expectancy of PWR Vessel Supports, R. D. Cheverton, G. C. Robinson, W. E. Pennell, and R. K. Nanstad; ENVIRONMENTAL EFFECTS: 103 Technical Note: The Impact of Offsite Factors on the Safety Performance of Small Nuclear Power Plants, Yu. D. Baranaev and A. N. Viktorov; WASTE AND SPENT FUEL MANAGEMENT: 109 Activities Related to Waste Management, Compiled by E. G. Silver; OPERATING EXPERIENCES: 118 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 121 Selected Safety-Related Events, Compiled by G. A. Murphy; 123 Operating U.S. Power Reactors, Compiled by E. G. Silver; RECENT DEVELOPMENTS: 140 General Administrative Activities, Compiled by E. G. Silver; 150 Reports, Standards, and Safety Guides, D. S. Queener; 155 Status of Power-Reactor Licensing Activities, Compiled by E. G. Silver; 157 Proposed Rule Changes as of Sept. 30, 1990; ANNOUNCEMENTS: 79 MIT Offers Summer Program on Nuclear Power Reactor Safety; 108 Harvard School of Public Health Offers Several Short Courses; 139 Short Course and Workshop on Nuclear Criticality Safety at University of New Mexico; 160 SCK/CEN Announces Training Course on Emergency Planning and Response; 161 The Authors; 164 Indexes to Nuclear Safety, Volume 31

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Toward Trustworthy Autonomous Science: A Two-Year Community Roadmap

One year ago, the AISLE roadmap argued that autonomous laboratories operated as isolated islands and proposed a grassroots network organized around five critical dimensions. The field has since moved faster than that roadmap anticipated: multi-agent systems have produced experimentally validated hypotheses, self-driving laboratories have grown more interoperable and orchestrated, reasoning-trained and domain foundation models have raised the capability ceiling, and the Genesis Mission has placed autonomous experimentation at the center of U.S. federal science strategy, with industry emerging as a primary actor. Progress has met a sobering counter-current, including a corrected flagship discovery result, benchmarks showing that agents which rival experts on closed-ended questions still complete only a fraction of open-ended research, and fabricated citations surfacing at leading venues. We read this as the defining tension of the field: producing a candidate discovery is no longer the hard part, but verifying it is, and this asymmetry now limits autonomous science more than raw model capability. Accordingly, we update the roadmap around seven dimensions, revisiting the original five and elevating two former cross-cutting concerns, trust, verification, and reproducibility, and safety, security, and governance, to first-class status. We assess the original milestones (M1 through M14) as achieved, partially achieved, reframed, or open, add four new milestones (M15 through M18) for the elevated dimensions, and scope the path forward to a two-year horizon, with the first year concentrating on interfaces, protocol adoption, and the scaffolding of verification, and the second targeting federation, zero-trust coordination, and governance. Throughout, we position the grassroots network as the interoperability fabric that lets national programs, international initiatives, and commercial platforms connect rather than re-silo.

99 GENERAL AND MISCELLANEOUS

Nuclear Safety [Vol. 32, No. 4, October-December 1991]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 477 Report on the International Symposium on the Use of Probabilistic Safety Assessment for Operational Safety—PSA '91, S. Chakraborty and M. Khatib-Rahbar; 488 Good Relationships Are Pivotal in Nuclear Data Bases, A. S. Heger and B. V. Koen; 494 Technical Note: The Interagency Nuclear Safety Review Panel's Evaluation of the Ulysses Space Mission, J. A. Sholtis, Jr., D. A. Huff, L. B. Gray, N. P. Klug, and R. O. Winchester; ACCIDENT ANALYSIS: 502 The Severe Accident Analysis Program for the Savannah River Nuclear Production Reactors, M. L. Hyder; CONTROL AND INSTRUMENTATION: 511 A Framework for Selecting Suitable Control Technologies for Nuclear Power Plant Systems, R. A. Kisner; DESIGN FEATURES: 521 Containments for Gas-Cooled Power Reactors History and Status, P.W. Williams; ENVIRONMENTAL EFFECTS: 537 Indoor Radon: A Natural Risk, N. H. Harley and J.H. Harley; On the Importance of the Atmospheric Parameters in the Fission Products Distribution of a Severe Reactor Accident, M. C. Barla and A. R. Bayulken; Book Review: Health Effects of Exposure to Low Levels of Ionizing Radiation BEIR V, C. R. Richmond; WASTE AND SPENT FUEL MANAGEMENT: 555 Activities Related to Waste and Spent Fuel Management, M. D. Muhlheim and E. G. Silver OPERATING EXPERIENCES: 567 Effects of Component Aging on the Westhinghouse Control Rod Drive System, K. Sullivan and W. Gunther; 577 Reactor Shutdown Experience, Compiled by J. W. Cletcher, 580 Selected Safety-Related Events, Compiled by G. A. Murphy; 582 Operating U 8 Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver, RECENT DEVELOPMENTS: 596 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 610 Reports, Standards, and Safety Guides, D. S. Queener; 614 Proposed Rule Changes as of June 30, 1991; ANNOUNCEMENTS: 520 Workshop on PC PRAISE: A Probabilistic Fracture Mechanics Personal Computer Code for Nuclear Power Plant Piping Reliability Assessment; 536 Fifth Workshop on Nuclear Power Plant Containment Integrity; 624 New OECD "International Information System on Occupational Exposure (ISOE)"; 625 Harvard School of Public Health Announces Short Courses; 625 Eighth Power Plant Dynamics, Control and Testing Symposium; 626 Second Training Course on Off-Site Emergency Planning and Response for Nuclear Accidents; 618 The Authors; 622 Reviewers of Nuclear Safety, Vol 32.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

General Purpose Data-Driven Monitoring for Space Operations

As modern space propulsion and exploration systems improve in capability and efficiency, their designs are becoming increasingly sophisticated and complex. Determining the health state of these systems, using traditional parameter limit checking, model-based, or rule-based methods, is becoming more difficult as the number of sensors and component interactions grow. Data-driven monitoring techniques have been developed to address these issues by analyzing system operations data to automatically characterize normal system behavior. System health can be monitored by comparing real-time operating data with these nominal characterizations, providing detection of anomalous data signatures indicative of system faults or failures. Data-driven techniques have a number of advantages over other methods for monitoring complex space vehicles. Unlike model-based systems, the developer does not need to understand or encode the internal operation of the system. The knowledge required to monitor the system is automatically derived from archived data from system operation. Unlike rule-based systems, data-driven systems do not require system analysts to define nominal relationships among sensors. Analysts can and often do determine these relationships for a system with few sensors; it is more difficult to analytically determine the nominal relationship among a large number of sensors. Data-driven techniques are not limited to low-dimensional spaces and work as effectively with dozens of parameters as they do with a few. Knowledge bases formed by data-driven techniques are also easy to update. As the operating envelope of the monitored system is expanded, data-driven techniques can be quickly retrained to incorporate the new behavior into the knowledge base. The expertise and time-consuming process of updating a model or rule base to maintain consistency with the new operation is not required. The Inductive Monitoring System (IMS) is a data-driven system health monitoring software tool that has been successfully applied to several aerospace applications. IMS uses a data mining technique called clustering to analyze archived system data and characterize normal interactions between parameters. This characterization, or model, of nominal operation is stored in a knowledge base that can be used for real-time system monitoring or analysis of archived events. System data is compared with the nominal IMS model to produce a measure of how well current system behavior matches the normal behavior defined by the training data. Significant deviations from the nominal system model can provide alerts to system malfunctions or precursors of significant failures. The scope of IMS based data-driven monitoring applications continues to expand with current development activities. Successful IMS deployment in the International Space Station (ISS) flight control room to monitor ISS attitude control systems has led to applications in other ISS flight control disciplines, such as thermal control. It has also generated interest in data-driven monitoring capability for Constellation, NASA's program to replace the Space Shuttle with new launch vehicles and spacecraft capable of returning astronauts to the moon, and then on to Mars. Several projects are currently underway to evaluate and mature the IMS technology and complementary tools for use in the Constellation program. These include an experiment on board the Air Force TacSat-3 satellite, and ground systems monitoring for NASA's Ares I-X and Ares I launch vehicles. The TacSat-3 Vehicle System Management (TVSM) project is a software experiment to integrate fault and anomaly detection algorithms and diagnosis tools with executive and adaptive planning functions contained in the flight software on-board the Air Force Research Laboratory TacSat-3 satellite. The TVSM software package will be uploaded after launch to monitor spacecraft subsystems such as power and guidance, navigation, and control (GN&C). It will analyze data in real-time to demonstrate detection of faults and unusual conditions, diagnose problems, and react to threats to spacecraft health and mission goals. The experiment will demonstrate the feasibility and effectiveness of integrated system health management (ISHM) technologies with both ground and on-board experiments. Initially, the TVSM software will run open loop, providing system health information and recommendations to ground operators, without automatically performing fault-mitigating corrective actions. After the end of the satellite's mission, closed loop tests combining TVSM monitoring and diagnosis with reactive capabilities by the flight software will be performed. In addition to monitoring for long periods of actual operation, the experiment will include fault injection into TacSat-3 data as well as commanded operations to test and evaluate automatic ISHM monitoring and recovery under controlled conditions.

Satellites

EXERGETIC: De-Risking Next-Generation Resilient Geothermal Hybrids via At-Scale Evaluation Using Virtual Emulation Digital Twin Environment for Efficient Operation

The DOE-GTO-funded project, award number 5.1.2.12, entitled "EXERGETIC - De-risking Next Generation Resilient Geothermal Hybrids via at-Scale Evaluation Using a Virtual Emulation Digital Twin Environment for Efficient Operation," advances the solution to these challenges by developing and validating a geothermal co-emulation environment implemented at the National Laboratory of the Rockies (NLR)'s Advanced Research on Integrated Energy Systems (ARIES) platform. This framework enables the de-risking of next-generation geothermal and geothermal hybrid systems through high-fidelity modeling, real-time digital emulation, advanced control strategies, and techno-economic assessment. The project focused on geothermal hybrid configurations that integrate geothermal power plants with concentrated solar power and underground thermal energy storage, enabling enhanced efficiency, flexibility, and grid support capabilities. The main goal of this project was the development of a geothermal digital co-emulation environment to demonstrate the technical and economic value of geothermal hybrid systems and their contribution to grid stability and flexibility. The EXERGETIC framework combined physics-based models, controls, and real assets at ARIES, including digital real-time simulators (DRTS), a 20-MW-scale controllable grid interface (CGI), and a 2-MW conventional generator. Detailed transient models were developed for the key subsystems of a hybrid geothermal plant, including parabolic trough solar collectors, reservoir thermal energy storage (RTES), and a binary Organic Rankine Cycle (ORC) power plant. The ORC model explicitly captured thermal inertia and off-design operation and integrated control strategies to dynamically respond to electric load profiles. The models were validated against published experimental and numerical studies, demonstrating strong agreement and confirming the accuracy and robustness of the modeling approach. The resulting digital twin represents geothermal-solar-storage systems at multiple scales (1 MW to 100 MW) and enables realistic emulation of grid-connected operation. The control architecture allows the geothermal resource to provide stable baseload generation, while solar and stored thermal energy supply flexible, dispatchable support during periods of high demand or variable grid conditions. A key contribution of the EXERGETIC project is the demonstration that geothermal hybrid systems can be designed to be active grid assets rather than passive baseload generators. Using the ARIES platform, the digital twin was evaluated under multiple grid scenarios, including load following, voltage support at the distribution level, and frequency response at the transmission level. Results show that hybrid geothermal systems can respond effectively to dynamic grid conditions, providing inertia-like behavior, primary frequency support, and voltage regulation through coordinated control. In addition to the performance and grid services capability analysis of geothermal and hybrid geothermal systems, the EXERGETIC project also focused on scalability and techno-economic analysis of geothermal hybrid plants. In particular, for the scalability analysis, machine-learning (ML)-based surrogate models were trained using data generated from the geothermal digital twin under different grid-connected scenarios and plant capacities. These ML models demonstrated strong interpolation and extrapolation capabilities across plant sizes, accurately reproducing both steady-state and transient responses with very low errors. Regarding the techno-economic analysis, plant performance results were integrated with cost models for hybrid geothermal systems, and the levelized cost of electricity (LCOE) was used as the main economic metric to evaluate system performance across a range of system capacities, solar shares, solar multiples, and storage durations. Results indicate that economies of scale significantly reduce geothermal LCOE as plant capacity increases, with large-scale systems (25-100 MW) achieving substantially lower costs than small plants. Hybridization with solar thermal energy and storage further improves economic performance by increasing capacity utilization and enabling flexible dispatch. In addition, thermal storage plays a critical role in reducing LCOE by maximizing geothermal, solar, and stored energy resources. In summary, the results from this project demonstrate that geothermal hybrid systems represent a promising alternative for increasing the energy conversion efficiency of geothermal technologies, contributing to the preservation of geothermal resources, and supporting the transition of geothermal plants from traditional baseload resources into flexible, resilient, and cost-competitive energy conversion technologies.

15 GEOTHERMAL ENERGY