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Development of the Artemis Distributed Simulation FOMs

The National Aeronautics and Space Administration (NASA) is formulating and developing the Artemis Program, a collaboration with domestic commercial and international partners that will establish a long term human presence on the Moon and extend human exploration beyond the Earth-Moon system ahead of exploring Mars. These Artemis partners are developing a portfolio of space and surface systems to support human missions to the lunar surface and beyond. The Artemis systems will provide the mobility, habitation, and logistics infrastructure that will support human exploration and foster robust scientific investigations. Each partner will contribute one or more elements to the Artemis Program with NASA having the overarching responsibility for defining the Artemis architecture and guiding the integration of this complex system of space systems. To successfully accomplish this audacious task, NASA will rely on the development and execution of many complex models and simulations. Many of these simulations will be provided by the Artemis partners. While each of these simulations will provide important insight into the characteristics and performance of an associated system, individually they will not provide insight into the integrated performance of the architecture and the system of systems working in concert to execute a given Artemis mission. To address this need, NASA is developing a distributed simulation capability called the Artemis Distributed Simulation (ADS). ADS’s distributed nature supports the complex aggregation of constituent Artemis element simulations. Artemis partner simulations will be able to join into an ADS-based distributed simulation and interact with other Artemis element simulations while limiting the exposure of proprietary designs and data. ADS is defining a distributed simulation capability built on international simulation interoperability standards, specifically the High Level Architecture (HLA) and the Space Reference Federation Object Model (SpaceFOM). While HLA and SpaceFOM provide the substantive necessary technology basis for ADS, additional common datatypes, message definitions, and execution protocols are required. These extensions constitute the ADS Federation Object Model (FOM). This paper describes the fundamental architectural elements of ADS and the FOM extensions needed to support the complex nature of the Artemis Program. This includes the examination of the ADS FOM modules, ADS base datatypes, ADS SpaceFOM Object Class extensions, new ADS Object Classes, and new ADS Interaction Classes.

HLA↗

Development of the Artemis Distributed Simulation FOMs

The National Aeronautics and Space Administration (NASA) is formulating and developing the Artemis Program, a collaboration with domestic commercial and international partners that will establish a long term human presence on the Moon and extend human exploration beyond the Earth-Moon system ahead of exploring Mars. These Artemis partners are developing a portfolio of space and surface systems to support human missions to the lunar surface and beyond. The Artemis systems will provide the mobility, habitation, and logistics infrastructure that will support human exploration and foster robust scientific investigations. Each partner will contribute one or more elements to the Artemis Program with NASA having the overarching responsibility for defining the Artemis architecture and guiding the integration of this complex system of space systems. To successfully accomplish this audacious task, NASA will rely on the development and execution of many complex models and simulations. Many of these simulations will be provided by the Artemis partners. While each of these simulations will provide important insight into the characteristics and performance of an associated system, individually they will not provide insight into the integrated performance of the architecture and the system of systems working in concert to execute a given Artemis mission. To address this need, NASA is developing a distributed simulation capability called the Artemis Distributed Simulation (ADS). ADS’s distributed nature supports the complex aggregation of constituent Artemis element simulations. Artemis partner simulations will be able to join into an ADS-based distributed simulation and interact with other Artemis element simulations while limiting the exposure of proprietary designs and data. ADS is defining a distributed simulation capability built on international simulation interoperability standards, specifically the High Level Architecture (HLA) and the Space Reference Federation Object Model (SpaceFOM). While HLA and SpaceFOM provide the substantive necessary technology basis for ADS, additional common datatypes, message definitions, and execution protocols are required. These extensions constitute the ADS Federation Object Model (FOM). This paper describes the fundamental architectural elements of ADS and the FOM extensions needed to support the complex nature of the Artemis Program. This includes the examination of the ADS FOM modules, ADS base datatypes, ADS SpaceFOM Object Class extensions, new ADS Object Classes, and new ADS Interaction Classes.

HLA↗

The Technical, Economic, Risk, and Adoption Assessment for Evaluating Work Reduction Opportunities in the Nuclear Industry

Automation and cost-saving initiatives, such as process automation with advances in artificial intelligence, are gaining traction in modernization efforts across the nuclear industry. As these innovations are increasingly adopted, it becomes crucial to evaluate their impacts comprehensively. Various technical and economic attributes, along with risk and human readiness factors, must be achieved to ensure that innovative projects enabling automation and modernization are successful. However, no systematic or integrated framework exists that allows plants to evaluate these innovative projects. To address this gap, the Technical, Economic, Risk, and Adoption (TERA) assessment offers a structured method to evaluate innovative technologies, ensuring solutions meet both operational and safety standards. The TERA framework integrates the disparate perspectives to assess modernization opportunities in nuclear operations. It combines qualitative and quantitative models to evaluate the relationship between performance and business impacts, while also enabling continuous re-evaluation during project development. This approach helps plant owners identify high-priority opportunities, optimize cost savings, and minimize risks, ensuring projects remain on track to achieve desired returns. By providing a comprehensive, systematic methodology, TERA enables informed, data-driven decisions that support successful modernization efforts, enhancing efficiency, safety, and cost savings across nuclear operations. This paper explains the TERA framework and its benefits for the nuclear industry.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Development of Analysis Methods that Integrate Numeric and Textual Equipment Reliability Data

Within the Light Water Reactor Sustainability (LWRS) program, the Risk-Informed Systems Analysis (RISA) Pathway is performing collaborative research on the development and deployment of technologies designed to assist operating nuclear power plants (NPPs) to reduce operating costs improve plant reliability and availability. One of the RISA research areas is focusing on the development of methods and tools designed to optimize plant operations (e.g., maintenance/replacement schedules, optimal maintenance postures for plant structures, systems, and components [SSCs]) in a manner that is more cost effective than current approaches and makes better use of available SSC health data. The Risk-Informed Asset Management (RIAM) project targets this research area by creating a direct bridge between component equipment reliability (ER) data and system engineer decision making regarding maintenance activity scheduling and component aging management. In this respect, one challenge that NPP system engineers are facing is that the amount of ER data being continuously generated is not only extremely large in size, but it comes in different forms: textual (e.g., condition or maintenance reports) and numeric (e.g., generated by monitoring systems). All these data elements provide them with valuable insights and information regarding: 1) the discovery of anomalous behaviors or degradation trends, 2) the identification of the possible causes behind such behaviors/trends, and 3) the prediction of their direct consequences. However, several challenges have proved to be roadblocks to this process. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers/databases), others are conceptual in nature: data elements come in different formats (e.g., numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). The activities performed by the RIAM project during FY23 directly tackles the need to simultaneously integrate the analysis of ER data in all its forms, numeric and textual. Note that such task has never been performed before due to the complexity of the systems under consideration but, most importantly, because of the technical challenges behind the harmonization of ER data formats and the lack of adequate computational methods to analyze them. Our approach borrows ideas and concepts from the medical field where integration of several data sources is vital to assist medical practitioners to perform correct diagnosis and indicate optimal treatments. In our view a NPP asset is equivalent to a patient in a medical context. The main difference is the complexity of a human body is a magnitude more complex when compared to typical assets commonly present in NPPs (e.g., centrifugal pumps, or motor operated valves). This simplifies our first requirement when analyzing heterogenous ER data formats: to put data into “context”. Context is here intended as the additional piece of information that is needed by ER data analysis tools to understand what these data elements are referring to, i.e., which king of knowledge they are generating. In our context, this knowledge can be translated into models that capture the form and functional architecture of assets/systems, their dependencies, and how they interact. These models actually emulate the knowledge that that NPP system engineers possess about assets and systems; this is their key of success when analyzing ER data, their challenge is ability to handle large amount of data. Here, we employ model-based system engineering (MBSE) models of systems and assets to represent and capture their architecture and functional, i.e. cause-effect, relations. Then, ER data elements are processed by identifying first of all which elements of the developed MBSE elements they are referring to. For numeric ER data this task is fairly easy since it is possible to precisely pinpoint what MBSE elements the corresponding sensor are observing (e.g., bearing temperature of a centrifugal pump). Task is much harder for textual data since the information contained in issue or maintenance reports needs to “be understood” by a computational tool. Here we called this process as “knowledge extraction”. Once again, we borrow the experience in the medical field where methods to extract knowledge from textual data have been developed in the past decade. The missing element for us is the availability of a complete dictionary of NPP related concepts (in addition to the MBSE models presented earlier) that can put “text into context”. In FY23, such dictionary has been developed along with all the computational elements required for knowledge extraction. Lastly, once numeric and textual ER data elements have been processed and “understood”, then the last step is the discovery of possible cause-effect relations among them. This is performed by observing if a logical connection through the MBSE models exists, and if the

97 MATHEMATICS AND COMPUTING↗

Motion coherence affects human perception and pursuit similarly

Pursuit and perception both require accurate information about the motion of objects. Recovering the motion of objects by integrating the motion of their components is a difficult visual task. Successful integration produces coherent global object motion, while a failure to integrate leaves the incoherent local motions of the components unlinked. We compared the ability of perception and pursuit to perform motion integration by measuring direction judgments and the concomitant eye-movement responses to line-figure parallelograms moving behind stationary rectangular apertures. The apertures were constructed such that only the line segments corresponding to the parallelogram's sides were visible; thus, recovering global motion required the integration of the local segment motion. We investigated several potential motion-integration rules by using stimuli with different object, vector-average, and line-segment terminator-motion directions. We used an oculometric decision rule to directly compare direction discrimination for pursuit and perception. For visible apertures, the percept was a coherent object, and both the pursuit and perceptual performance were close to the object-motion prediction. For invisible apertures, the percept was incoherently moving segments, and both the pursuit and perceptual performance were close to the terminator-motion prediction. Furthermore, both psychometric and oculometric direction thresholds were much higher for invisible apertures than for visible apertures. We constructed a model in which both perception and pursuit are driven by a shared motion-processing stage, with perception having an additional input from an independent static-processing stage. Model simulations were consistent with our perceptual and oculomotor data. Based on these results, we propose the use of pursuit as an objective and continuous measure of perceptual coherence. Our results support the view that pursuit and perception share a common motion-integration stage, perhaps within areas MT or MST.

NASA Center ARC↗

Global fire modelling and control attributions based on the ensemble machine learning and satellite observations

Contemporary fire dynamics is one of the most complex and least understood land surface phenomena. Global fire controls related to climate, vegetation, and anthropogenic activity are usually intertwined, and difficult to disentangle in a quantitative way. Here, we leveraged an ensemble of five machine learning (ML) models and multiple satellite-based observations to conduct global fire modeling for three fire metrics (burned area, fire number, and fire size), and quantified driving mechanisms underlying annual fire changes in a spatially resolved manner for the period 2003–2019. Ensemble learning is a meta-approach that combines multiple ML predictions to improve accuracy, robustness, and generalization performance. We found that the optimized ensemble ML well reproduced annual dynamics of global burned area (R 2 = 0.90, P < 0.001), total fire numbers (R 2 = 0.86, P < 0.001), and averaged fire size (R 2 = 0.70, P < 0.001). Additionally, the ensemble ML captured key spatial patterns of multi-year mean magnitudes, annual variabilities, anomalies, and trends for different fire metrics. Our ML-based fire attributions further highlighted the dominant role of enhanced anthropogenic activity in reducing global burned area (–1.9 Mha/yr, P < 0.01), followed by climate control (–1.3 Mha/yr, P < 0.01) and insignificant positive vegetation control (0.4 Mha/yr, P = 0.60). Spatially, climate dominated a much larger burned area (53.7%) than human (23.4%) or vegetation control (22.9%); however, the counteracting effects from regional wetting and drying trends weakened the net climate impacts on global burned area. The fire number and fire size exhibited similar spatial control patterns with burned area; globally, however, fire number tended to be more affected by climate while fire size more influenced by human activities. Overall, our study confirmed the feasibility and efficiency of ensemble ML in global fire modeling and subsequent control attributions, providing a better understanding of contemporary fire regimes and contributing to robust fire projections in a changing environment.

54 ENVIRONMENTAL SCIENCES↗

Text Mining for Process–Structure–Properties Relationships in Metals

With the advent of large language models (LLMs), the vast unstructured text within millions of academic papers is increasingly accessible for materials discovery—although significant challenges remain. While LLMs offer promising few- and zero-shot learning capabilities, particularly valuable in the materials domain where expert annotations are scarce, general-purpose LLMs often fail to address key materials-specific queries without further adaptation. To bridge this gap, fine-tuning LLMs on human-labeled data is essential for effective structured knowledge extraction (Liu in The Importance of Human-Labeled Data in the Era of LLMs, 2023). Here, in this study, we introduce a novel annotation schema designed to extract generic process–structure–properties relationships from scientific literature. We demonstrate the utility of this approach using a dataset of 128 abstracts, with annotations drawn from two distinct domains: high-temperature materials (Domain I) and uncertainty quantification in simulating materials microstructure (Domain II). Initially, we developed a conditional random field (CRF) model based on MatBERT—a domain-specific BERT variant—and evaluated its performance on Domain I. Subsequently, we compared this model with a fine-tuned LLM (GPT-4o from OpenAI) under identical conditions. Our results indicate that fine-tuning LLMs can significantly improve entity extraction performance over the BERT-CRF baseline on Domain I. However, when additional examples from Domain II were incorporated, the performance of the BERT-CRF model became comparable to that of the GPT-4o model. These findings underscore the potential of our schema for structured knowledge extraction and highlight the complementary strengths of both modeling approaches.

Materials science↗

Enhanced Oblique Decision Tree Enabled Policy Extraction for Deep Reinforcement Learning in Power System Emergency Control

Deep reinforcement learning (DRL) algorithms have successfully solved many challenging problems in various power system control scenarios. However, their decision-making process is usually regarded as black-boxes. Furthermore, how DRL models interact with human intelligence remains an open problem. Thus, this paper proposes a policy extraction framework to extract a complex DRL model into an explainable policy. This framework includes three parts: 1) DRL training and data generation. We train an agent for a specific control task and generate data, which contains the control policy of the agent. 2) Policy extraction. We propose an information gain rate based weighted oblique decision tree (IGR-WODT) for DRL policy extraction. 3) Policy evaluation. We define three metrics to evaluate the performance of the proposed approach. A case study for the under-voltage load shedding problem shows that the IGR-WODT presents a performance enhancement compared with DRL, weighted oblique decision tree, and univariate decision tree. The proposed policy extraction method could provide an intuitive explanation of the neural network decision-making process to the dispatchers when making final decisions on power grid operation. Also, the resulted rule-based controller could replace the deep neural network-based controller in many field edge devices with limited computing resources, providing comparable performance.

deep reinforcement learning↗

The 1.3 Å resolution structure of the truncated group Ia type IV pilin from Pseudomonas aeruginosa strain P1

The type IV pilus is a diverse molecular machine capable of conferring a variety of functions and is produced by a wide range of bacterial species. The ability of the pilus to perform host-cell adherence makes it a viable target for the development of vaccines against infection by human pathogens such as Pseudomonas aeruginosa . Here, the 1.3 Å resolution crystal structure of the N-terminally truncated type IV pilin from P. aeruginosa strain P1 (ΔP1) is reported, the first structure of its phylogenetically linked group (group I) to be discussed in the literature. The structure was solved from X-ray diffraction data that were collected 20 years ago with a molecular-replacement search model generated using AlphaFold ; the effectiveness of other search models was analyzed. Examination of the high-resolution ΔP1 structure revealed a solvent network that aids in maintaining the fold of the protein. On comparing the sequence and structure of P1 with a variety of type IV pilins, it was observed that there are cases of higher structural similarities between the phylogenetic groups of P. aeruginosa than there are between the same phylogenetic group, indicating that a structural grouping of pilins may be necessary in developing antivirulence drugs and vaccines. These analyses also identified the α–β loop as the most structurally diverse domain of the pilins, which could allow it to serve a role in pilus recognition. Studies of ΔP1 in vitro polymerization demonstrate that the optimal hydrophobic catalyst for the oligomerization of the pilus from strain K122 is not conducive for pilus formation of ΔP1; a model of a three-start helical assembly using the ΔP1 structure indicates that the α–β loop and the D-loop prevent in vitro polymerization.

Bragagnolo, Nicholas↗

Real-time remote scientific model validation

This paper describes flight results from the use of a CLIPS-based validation facility to compare analyzed data from a space life sciences (SLS) experiment to an investigator's preflight model. The comparison, performed in real-time, either confirms or refutes the model and its predictions. This result then becomes the basis for continuing or modifying the investigator's experiment protocol. Typically, neither the astronaut crew in Spacelab nor the ground-based investigator team are able to react to their experiment data in real time. This facility, part of a larger science advisor system called Principal Investigator in a Box, was flown on the space shuttle in October, 1993. The software system aided the conduct of a human vestibular physiology experiment and was able to outperform humans in the tasks of data integrity assurance, data analysis, and scientific model validation. Of twelve preflight hypotheses associated with investigator's model, seven were confirmed and five were rejected or compromised.

Frainier, Richard↗

Hybrid Verification of an Interface for an Automatic Landing

Modern commercial aircraft have extensive automation which helps the pilot by performing computations, obtaining data, and completing procedural tasks. The pilot display must contain enough information so that the pilot can correctly predict the aircraft's behavior, while not overloading the pilot with unnecessary information. Human-automation interaction is currently evaluated through extensive simulation. In this paper, using both hybrid and discrete-event system techniques, we show how one could mathematically verify that an interface contains enough information for the pilot to safely and unambiguously complete a desired maneuver. We first develop a nonlinear, hybrid model for the longitudinal dynamics of a large civil jet aircraft in an autoland/go-around maneuver. We find the largest controlled subset of the aircraft's flight envelope for which we can guarantee both safe landing and safe go-around. We abstract a discrete procedural model using this result, and verify a discrete formulation of the pilot display against it. An interface which fails this verification could result in nondeterministic or unpredictable behavior from the pilot's point of view.

Oishi, Meeko↗

Validation of Transient Spacecraft Refueling Model with Gateway Breadboard Test Data

The ability to refuel spacecraft on-orbit is a key enabling technology for deep space human exploration. On-orbit refueling requires priming a pressurized liquid propellant from a source tank into fluid transfer lines at vacuum conditions, which could result in excessive surge pressures beyond the system’s qualified operating limits and potentially damage hardware. Another source of potentially damaging surge pressures is the water hammer transient that occurs when the isolation valves are closed to pause or end the refueling operation. Therefore, it is imperative to employ numerical models during the development of flight hardware to parametrically characterize system performance over a wide range of operating conditions to minimize the risk of exceeding pressure limits during flight. Since rapid pressure transients can be difficult to model accurately, it is important to validate those models with test data. As part of the Gateway bipropellant refueling system development, a simplified fluidic breadboard system was created using water as a simulant for fuel to support early program risk reduction of refueling operations. The objectives of breadboard testing were to gather performance data to characterize and demonstrate critical refueling operations and to validate numerical models that can be extended to predicting flight system performance. A description of the breadboard test article and the results of numerical model validation is presented. The model is shown to have very good agreement with test data.

Refueling↗

Public-Private Collaborations with Earth-Space Benefits

The NASA Human Health and Performance Center (NHHPC) was established in October 2010 to promote collaborative problem solving and project development to advance human health and performance innovations benefiting life in space and on Earth. The NHHPC, which now boasts over 135 corporate, government, academic and non-profit members, has convened four successful workshops and engaged in multiple collaborative projects. The center is currently developing a streamlined partner engagement process to capture technical needs and opportunities of NHHPC members, facilitate partnership development, and establish and manage collaborative projects for NASA. The virtual center facilitates member engagement through a variety of vehicles, including annual inperson workshops, webcasts, quarterly electronic newsletters, web postings, and the new system for partner engagement. The most recent NHHPC workshop was conducted in November 2013 on the topic of "Accelerating Innovation: New Organizational Business Models," and focused on various collaborative approaches successfully used by organizations to achieve their goals. The powerful notion of collaboration across sectors to solve intractable problems was recently highlighted in Williams Eggers' book "The Solution Revolution,"i which provides numerous examples of how business, government and social enterprises partner to solve tough problems. Mr. Eggers was a keynote speaker at the workshop, along with Harvard Business School, Jump Associates, and the Conrad Foundation. The robust program also included an expert panel addressing collaboration across sectors, four interactive breakout sessions, and a concluding keynote on innovative ways to increase science, technology, engineering, and math (STEM) education by NASA Associate Administrator for Education, Leland Melvin. The NHHPC forum also provides a platform for international partners to interact on many topics. Members from around the world include ISS International Partner JAXA; the World Biomimetic Foundation in Spain who is interested in advancing the use of biomimicry to provide technical solutions in many industries; Satellite Application Catapult in London, England who interested in pursuing U.S. collaborations with the Space and Life Sciences Innovation Centre under development in Scotland; and DLR in Cologne, Germany who developed :envihab, a collaborative facility for partners to pursue research and technology projects of mutual interest. The NHHPC has sponsored two global networking forums on innovation by partners Wyle, NASA, and DLR, was featured in the 2013 Humans in Space Symposium Panel on "NHHPC and :envihab - reach out to Future Markets," and is working on an international meeting for Spring 2014 in Cologne with :envihab.

Davis, Jeffrey R.↗

User’s Manual for RESRAD-BUILD Code V.4: Vol. 1 – Methodology and Models Used in RESRAD-BUILD Code

The RESRAD-BUILD computer code models radionuclide release and transport in indoor environments and performs pathway analyses to evaluate the potential radiological dose and risk incurred by an individual who works or lives in a building contaminated with radioactive material or housing radioactively contaminated furniture or equipment. The code provides four geometries to characterize a radiation source: point, line, area, and volume, in which radionuclides are homogeneously distributed. Radionuclides contained in a source are considered to be released to the indoor air due to various processes including erosion (mechanically or weathering), diffusion (for tritium and radon in a volume source), or emanation (radon in a point, line, or area source). The release can proceed through different time phases with different rates. In RESRAD-BUILD Version 4.0, a dynamic ventilation model is implemented to simulate the fate and transport of source material particles and radionuclides after their releases. This dynamic ventilation model considers (1) air exchange between rooms in the building and between the rooms and the outdoor environment, (2) deposition from air to floor, (3) resuspension from the floor to the air, and (4) periodical vacuuming that reduces the floor deposition. The fate and transport modeling provides estimates of radionuclide concentrations in the source, in the air, and on the floor at different times, which are then integrated over the exposure duration for the calculation of radiation doses and cancer risks. A single run of the RESRAD-BUILD code can model a building with up to 9 rooms, 10 sources, and 10 receptors. The potential radiation dose and cancer risk incurred by each receptor are calculated for seven exposure pathways: (1) external radiation directly from the sources (accounting for shielding), (2) external radiation from radioactive particles deposited on the floors, (3) external radiation from airborne radionuclides, (4) inhalation of airborne radionuclides, (5) inhalation of radon and radon progenies, (6) inadvertent ingestion of radioactive particles directly from the source, and (7) ingestion of radioactive particles deposited on the floors. Various exposure scenarios can be modeled with RESRAD-BUILD, including but are not limited to, office worker, renovation worker, decontamination worker, building visitor, and resident. Both deterministic and probabilistic analyses can be performed to obtain results in both text reports and graphic displays.

61 RADIATION PROTECTION AND DOSIMETRY↗

A simulator for evaluating methods for the detection of lesion-deficit associations

Although much has been learned about the functional organization of the human brain through lesion-deficit analysis, the variety of statistical and image-processing methods developed for this purpose precludes a closed-form analysis of the statistical power of these systems. Therefore, we developed a lesion-deficit simulator (LDS), which generates artificial subjects, each of which consists of a set of functional deficits, and a brain image with lesions; the deficits and lesions conform to predefined distributions. We used probability distributions to model the number, sizes, and spatial distribution of lesions, to model the structure-function associations, and to model registration error. We used the LDS to evaluate, as examples, the effects of the complexities and strengths of lesion-deficit associations, and of registration error, on the power of lesion-deficit analysis. We measured the numbers of recovered associations from these simulated data, as a function of the number of subjects analyzed, the strengths and number of associations in the statistical model, the number of structures associated with a particular function, and the prior probabilities of structures being abnormal. The number of subjects required to recover the simulated lesion-deficit associations was found to have an inverse relationship to the strength of associations, and to the smallest probability in the structure-function model. The number of structures associated with a particular function (i.e., the complexity of associations) had a much greater effect on the performance of the analysis method than did the total number of associations. We also found that registration error of 5 mm or less reduces the number of associations discovered by approximately 13% compared to perfect registration. The LDS provides a flexible framework for evaluating many aspects of lesion-deficit analysis.

NASA Program Biomedical Research and Countermeasur↗

A curated benchmark for cofolding models on kinase conformational states

Abstract Protein kinases are critical drug targets, requiring therapeutics that can modulate their active and inactive conformational states. While cofolding models can generate global folds directly from kinase sequences and ligand SMILES strings, these models have not yet been tested on their ability to recover ligand-induced-fit conformational states of the kinase proteins. Here, we introduce KinConfBench, a curated benchmark of 2225 high-quality human kinase chains to evaluate the ability of four state-of-the-art cofolding models—Boltz-2, Chai-1, Protenix, and RoseTTAFold-All-Atom—to recover both canonical and rare conformational states. We show that geometric success metrics of a ligand pose in the active site do not correlate strongly with the correct kinase conformational state, motivating a new set of dynamical benchmarks for assessing cofolding models. While all four cofolding models achieve ~60–80% prediction accuracy for kinase conformational classification, they exhibit severe mode collapse when performing multiple inferences, show negligible structural diversity in sampling induced-fit motions, and display a prevalent “apo-drift” in which most cofolding models predominantly predict the kinase to be in its ligand-free state. Our results highlight that capturing ligand-induced protein conformational diversity, not just geometric fit, is critical for next-generation structure-based drug discovery.

Sun, Kunyang↗

Improving Non-Destructive Detection Technology Through SAVY Feature Detection

Surveillance of special nuclear material (SNM) storage containers is required by the DOE to assess their integrity across the Complex. This work aims to improve the task of container inspections by leveraging automation through machine learning (ML) tools to reduce the human-intensive effort and expert-level knowledge needed to assess container status. A field-deployable, non-destructive technology was designed using off-the-shelf components to collect multiple images from different perspectives of containers in storage to detect both spatial features of interest and anomalies of concern. Nine ML models were generated using unique training datasets and parameters. Learned features include SAVY surface regions including the body side wall, collar, lid, filter, and printed/etched information. Average Precision (AP) is used to calculate detection performance when both viewing previously seen environments and previously unseen environments. The application of image transformations and resolution scaling while training greatly improved the detection performance in unseen environments, and significantly increasing the number of computation iterations improved detection performance on previously seen environments. Additional capabilities were developed including the novel detection of procedural non-compliance and the ability to localize anomalies relative to SAVY surface features.

97 MATHEMATICS AND COMPUTING↗

The effects of the delays on systems subject to manual control

Results are presented of an experimental study to determine the effects of time delays in manual control systems. A simple, fixed-base laboratory simulation facility is used for determining pilot dynamics and tracking performance in a series of single-axis, compensatory tracking tasks. In these tasks, three time-delay values and three controlled-element dynamics are used. The delays are chosen to encompass values encountered in experimental and operational aircraft. It is noted that the controlled-element dynamics replicate those found in many previous manual control studies, that is, the classical displacement, rate, and acceleration control systems. The experimental effort is complemented with an analytical pilot modeling study where the parameters of a structural model of the human pilot are adjusted so as to provide excellent matches to the experimentally determined pilot dynamics. The experimental and analytical studies both indicate that time delays cause significant changes in pilot equalization requirements.

Hess, R. A.↗