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A Digital Twin Framework Utilizing Machine Learning for Robust Predictive Maintenance: Enhancing Tire Health Monitoring

We introduce a novel digital twin (DT) framework for the predictive maintenance of long-term physical systems. Using monitoring tire health as an application, we show how the DT framework can be used to enhance automotive safety and efficiency, and how the technical challenges can be overcome using a three-step approach. First, to manage the data complexity over a long operation span, we employ data reduction techniques to concisely represent physical tires using historical performance and usage data. Relying on these data, for fast real-time prediction, we train a transformer-based model offline on our concise dataset to predict future tire health over time, represented as remaining casing potential (RCP). Based on our architecture, our model quantifies both epistemic and aleatoric uncertainties, providing reliable confidence intervals around predicted RCP. Second, to incorporate real-time data, we update the predictive model in the DT framework, ensuring its accuracy throughout its lifespan with the aid of hybrid modeling and the use of the discrepancy function. Third, to assist decision-making in predictive maintenance, we implement a tire state decision algorithm, which strategically determines the optimal timing for tire replacement based on RCP forecasted by our transformer model. This approach ensures that our DT accurately predicts system health, continually refines its digital representation, and supports predictive maintenance decisions. Furthermore, our framework effectively embodies a physical system, leveraging big data and machine learning (ML) for predictive maintenance, model updates, and decision-making.

advanced computing infrastructure

Hybridization of Excited Interlayer Excitons with Intralayer Excitons in Transition-Metal Dichalcogenide Heterostructures: Interplay of Orbital and Structural Symmetry

Hybridization between interlayer exciton (ILX) and intralayer excitons offers a powerful route to engineer light–matter interactions in transition-metal dichalcogenide (TMDC) heterostructures, yet the underlying mechanism and selection rules remain elusive. Here we probe exciton hybridization in MoTe2/MoSe2 heterobilayers under a tunable out-of-plane electric field and observe distinct avoided crossings in the electric-field dependent reflection spectra. We associate them with coupling between excited ILX states, including the 2p and 2s Rydberg states, and MoTe2 intralayer exciton. Supported by ab initio GW plus Bethe-Salpeter equation (GW-BSE) calculations, we identify the hybridizing states and establish optical selection rules based on the effective angular momentum of the exciton states. These findings highlight the role of excitonic binding in the observed hybridization, rather than that of simple band-mixing models, and provide a new pathway for brightening high-energy dark states.

Yao, Helen [Department of Materials Science and En

Conclusion

This compilation of papers in this book represents approximately half of the works discussed at the MS&T 2010 symposium entitled Tools, Models, Databases, and Simulation Tools Developed and Needed to Realize the Vision of Integrated Computational Materials Engineering at Materials Science & Technology wherein five sessions comprised of 33 presentations was organized. The goal of the symposium was two fold To provide a forum in which current state-of-the-art methods for ICME (e.g., information informatics, experimentation, and modeling) could be openly discussed and critiqued by not only materials scientist but also structural engineers/researchers, component designers, industrial leaders and government program managers. To leave the symposium and in particular the panel discussion with a clear idea of the gaps and barriers (both technical, cultural and economical) that must be addressed in order for ICME to fully succeed. The organizers felt that these goals were met, as particularly evident by the standing room only attendance during a lively panel discussion session at the end of the Symposium. However it is the firm belief of the editors of this book that this symposium was merely a start in the right direction, and that subsequent conferences/symposium (e.g., First World Congress on Integrated Computational Materials Engineering to be held July 10-14, 2011 at Seven Springs Mountain Resort in Pennsylvania) must work hard to ensure that a truly diverse, multidisciplinary, community of researchers and practitioners are present and have ample opportunity for interaction. This will ensure that a proper balance between push and pull disciplines and technologies is maintained so that this emerging focus area, Integrated Computational Materials Engineering (ICME), has the greatest potential for success and impact on "system-level" payoffs. Similarly, a pro-active approach is required to reform historical modes of operation in industry, government and the academic sectors so as to facilitate multidisciplinary collaboration and to clearly articulate the vision and scope of ICME.

Arnold, Steven M.

International Space Station Medical Operations

NASA is currently the leader, in conjunction with our Russian counterpart co-leads, of the Multilateral Medical Policy Board (MMPB), the Multilateral Medical Operations Panel (MMOP), which coordinates medical system support for International Space Station (ISS) crews, and the Multilateral Space Medicine Board (MSMB), which medically certifies all crewmembers for space flight on-board the ISS. These three organizations have representatives from NASA, RSA-IMBP (Russian Space Agency- Institute for Biomedical Problems), GCTC (Gagarin Cosmonaut Training Center), ESA (European Space Agency), JAXA (Japanese Space Agency), and CSA (Canadian Space Agency). The policy and strategic coordination of ISS medical operations occurs at this level, and includes interactions with MMOP working groups in Radiation Health, Countermeasures, Extra Vehicular Activity (EVA), Informatics, Environmental Health, Behavioral Health and Performance, Nutrition, Clinical Medicine, Standards, Post-flight Activities and Rehabilitation, and Training. Each ISS Expedition has a lead Crew Surgeon from NASA and a Russian Crew Surgeon from GCTC assigned to the mission. Day-to-day issues are worked real-time by the flight surgeons and biomedical engineers (also called the Integrated Medical Group) on consoles at the MCC (Mission Control Center) in Houston and the TsUP (Center for Flight Control) in Moscow/Korolev. In the future, this may also include mission control centers in Europe and Japan, when their modules are added onto the ISS. Private medical conferences (PMCs) are conducted regularly and upon crew request with the ISS crew via private audio and video communication links from the biomedical MPSR (multipurpose support room) at MCC Houston. When issues arise in the day-to-day medical support of ISS crews, they are discussed and resolved at the SMOT (space medical operations team) meetings, which occur weekly among the International Partners. Any medical or life science issue that is not resolved at the SMOT can be taken to the Mission Management Team meeting, which occurs biweekly from MCC-Houston. This meeting includes the other International Partners and all flight support and console position representatives via teleconference. ISS Crew Surgeons have handled many medical conditions on orbit; including skin rashes, dental abscesses, lacerations, and STT segment EKG changes. Fortunately to date, there have not been any forced medical evacuations from the ISS. This speaks well for the implementation of the primary, secondary and even tertiary prevention strategies invoked by the Integrated Medical Group, as there were several medical evacuations during the previous Russian space stations.

Jones, Jeffrey A.

In-orbit performance of the soft X-ray imaging telescope Xtend aboard XRISM

Here, we present a summary of the in-orbit performance of the soft X-ray imaging telescope Xtend onboard the X-Ray Imaging and Spectroscopy Mission (XRISM), based on in-flight observation data, including first-light celestial objects, calibration sources, and results from the cross-calibration campaign with other currently operating X-ray observatories. XRISM/Xtend has a large field of view of ${38{^{\prime }_{.}}5}$ $\times$ ${38{^{\prime }_{.}}5}$, covering an energy range of 0.4–13 keV, as demonstrated by the first-light observation of the galaxy cluster Abell 2319. It also features an energy resolution of 170–180 eV at 6 keV, which meets the mission requirement and enables us to resolve He-like and H-like Fe K$\alpha$ lines. Throughout the observation during the performance verification phase, we confirm that two issues identified in the Soft X-ray Imager (SXI) onboard the previous Hitomi mission—light leakage and crosstalk events—are addressed and suppressed in the case of Xtend. A joint cross-calibration observation of the bright quasar 3C 273 results in an effective area measured to be $\sim$420 cm$^{2}$ at1.5 keV and $\sim$310 cm$^{2}$ at 6.0 keV, which matches values obtained in ground tests. We also continuously monitor the health of Xtend by analyzing overclocking data, calibration source spectra, and day-Earth observations; the readout noise is stable and low, and contamination is negligible even one year after launch. A low background level compared with other major X-ray instruments onboard satellites, combined with the largest grasp ($\Omega _{\rm eff}\sim 60$ cm$^2$ deg$^2$) of Xtend, will not only support Resolve analysis, but also enable significant scientific results on its own. This includes near-future follow-up observations and transient searches in the context of time-domain and multi-messenger astrophysics.

instrumentation: detectors: Xtend

Comprehensive Environmental Informatics System (CEIS) Integrating Crew and Vehicle Environmental Health

Integrated Vehicle Health Management (IVHM) systems have been pursued as highly integrated systems that include smart sensors, diagnostic and prognostics software for assessments of real-time and life-cycle vehicle health information. Inclusive to such a system is the requirement to monitor the environmental health within the vehicle and the occupants of the vehicle. In this regard an enterprise approach to informatics is used to develop a methodology entitled, Comprehensive Environmental Informatics System (CEIS). The hardware and software technologies integrated into this system will be embedded in the vehicle subsystems, and maintenance operations, to provide both real-time and life-cycle health information of the environment within the vehicle cabin and of its occupants. This comprehensive information database will enable informed decision making and logistics management. One key element of the CEIS is interoperability for data acquisition and archive between environment and human system monitoring. With comprehensive components the data acquired in this system will use model based reasoning systems for subsystem and system level managers, advanced on-board and ground-based mission and maintenance planners to assess system functionality. Knowledge databases of the vehicle health state will be continuously updated and reported for critical failure modes, and routinely updated and reported for life cycle condition trending. Sufficient intelligence, including evidence-based engineering practices which are analogous to evidencebased medicine practices, will be included in the CEIS to result in more rapid recognition of off-nominal operation to enable quicker corrective actions. This will result from better information (rather than just data) for improved crew/operator situational awareness, which will produce significant vehicle and crew safety improvements, as well as increasing the chance for mission success, future mission planning as well as training. Other benefits include improved reliability, increase safety in operations and cost of operations. The cost benefits stem from significantly reduced processing and operations manpower, predictive maintenance for systems and subjects. The improvements in vehicle functionality and cost will result from increased prognostic and diagnostic capability due to the detailed total human exploration system health knowledge from CEIS. A collateral benefit is that there will be closer observations of the vehicle occupants as wrist watch sized devices are worn for continuous health monitoring. Additional database acquisition will stem from activities in countermeasure practices to ensure peak performance capability by occupants of the vehicle. The CEIS will provide data from advanced sensing technologies and informatics modeling which will be useful in problem troubleshooting, and improving NASA s awareness of systems during operation.

Nall, Mark E.

Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts

Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here, in this work, we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena.

catalytic mechanisms

Combining computational modeling and experimental library screening to affinity-mature VEEV-neutralizing antibody F5

Engineered monoclonal antibodies have proven to be highly effective therapeutics in recent viral outbreaks. However, despite technical advancements, an ability to rapidly adapt or increase antibody affinity and by extension, therapeutic efficacy, has yet to be fully realized. We endeavored to stand-up such a pipeline using molecular modeling combined with experimental library screening to increase the affinity of F5, a monoclonal antibody with potent neutralizing activity against Venezuelan Equine Encephalitis Virus (VEEV), to recombinant VEEV (IAB) E1E2 antigen. We modeled the F5/E1E2 binding interface and generated predictions for mutations to improve binding using a Rosetta-based approach and dTERMen, an informatics approach. The modeling was complicated by the fact that a high-resolution structure of F5 is not available and the H3 loop of F5 exceeds the length for which current modeling approaches can determine a unique structure. A subset of the predicted mutations from both methods were incorporated into a phage display library of scFvs. This library and a library generated by error-prone PCR were screened for binding affinity to the recombinant antigen. Results from the screens identified favorable mutations which were incorporated into 12 human-IgG1 variants. The best variant, containing eight mutations, improved KD from 0.63 nM (parental) to 0.01 nM. While this did not improve neutralization or therapeutic potency of F5 against IAB, it did increase cross-reactivity to other closely related VEEV epizootic and enzootic strains, demonstrating the potential of this method to rapidly adapt existing therapeutics to emerging viral strains.

affinity-maturation

The Global Spectra-Trait Initiative: A database of paired leaf spectroscopy and functional traits associated with leaf photosynthetic capacity (v1.0.0)

The Global Spectra-Trait Initiative (GSTI) aims to generate generalizable spectra trait models using reflectance data to predict leaf traits associated with the photosynthesis capacity of leaves. It comprises a synthesized dataset of leaf trait data, input datasets and code. Leaf traits include the maximum carboxylation rate of rubisco (Vcmax), the maximum electron transport rate (Jmax), the dark respiration, as well as the prediction of leaf nitrogen, leaf mass per area (LMA), and leaf water content (LWC). The dataset comprises >7500 paired observations from around 400 species from a broad range of biomes. This dataset comprises a zip file of the GSTI GitHub repository (https://github.com/plantphys/gsti), the synthesized database (.csv) and database metadata files. This dataset was updated on 2025-12-12 with minor edits to mirror the accepted manuscript version and GitHub release (Version 1.0.0 (ESSD accepted version)). Edits included minor changes to the project documentation on GitHub and removal of 12 duplicate entries from the database.

54 ENVIRONMENTAL SCIENCES

Warming Permafrost Model Intercomparision Project (WrPMIP): Pan-Arctic Perturbation Warming Simulations

Title: Warming Permafrost Model Intercomparision Project (WrPMIP): Pan-Arctic Perturbation Warming Simulations Description: WrPMIP Pan-Arctic simulations including historial baseline and two warming simulations. Models were perturbed similarly to known experimental warming trials that have been implemented across the Pan-Arctic over the last several decades. More information about the dataset can be found at the following links: https://warmingpermafrost.nau.edu/ The dataset is available at: https://esgf-node.ornl.gov/search/project=WrPMIP&mip_era=CMIP6&activity_id=WrPMIP

54 ENVIRONMENTAL SCIENCES

Life Sciences Data Archives (LSDA) in the Post-Shuttle Era

Now, more than ever before, NASA is realizing the value and importance of their intellectual assets. Principles of knowledge management-the systematic use and reuse of information, experience, and expertise to achieve a specific goal-are being applied throughout the agency. LSDA is also applying these solutions, which rely on a combination of content and collaboration technologies, to enable research teams to create, capture, share, and harness knowledge to do the things they do well, even better. In the early days of spaceflight, space life sciences data were collected and stored in numerous databases, formats, media-types and geographical locations. These data were largely unknown/unavailable to the research community. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This project constitutes a formal system for the acquisition, archival and distribution of data for HRP-related experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data and be responsive to inquiries for the science communities. Information about experiments and data, as well as non-attributable human data and data from other species' are available on our public Web site http://lsda.jsc.nasa.gov. The Web site also includes a repository for biospecimens, and a utilization process. NASA has undertaken an initiative to develop a Shuttle Data Archive repository. The Shuttle program is nearing its end in 2010 and it is critical that the medical and research data related to the Shuttle program be captured, retained, and usable for research, lessons learned, and future mission planning. Communities of practice are groups of people who share a concern or a passion for something they do, and learn how to do it better as they interact regularly. LSDA works with the HRP community of practice to ensure that we are preserving the relevant research and data they need in the LSDA repository. An evidence-based approach to risk management is required in space life sciences. Evidence changes over time. LSDA has a pilot project with Collexis, a new type of Web-based search engine. Collexis differentiates itself from full-text search engines by making use of thesauri for information retrieval. The high-quality search is based on semantics that have been defined in a life sciences ontology. Additionally, Collexis' matching technology is unique, allowing discovery of partially matching dicuments. Users do not have to construct a complicated (Boolean) search query, but can simply enter a free text search without the risk of getting "no results". Collexis may address these issues by virtue of its retrieval and discovery capabilities across multiple repositories.

Fitts, Mary A.

Mondo: integrating disease terminology across communities

Precision medicine aims to enhance diagnosis, treatment, and prognosis by integrating multimodal data at the point of care. However, challenges arise due to the vast number of diseases, differing methods of classification, and conflicting terminological coding systems and practices used to represent molecular definitions of disease. This lack of interoperability artificially constrains the potential for diagnosis, clinical decision support, care outcome analysis, as well as data linkage across research domains to support the development or repurposing of therapeutics. There is a clear and pressing need for a unified system for managing disease entities⁠—including identifiers, synonyms, and definitions. To address these issues, we created the Mondo disease ontology—a community-driven, open-source, unified disease classification system that harmonizes diverse terminologies into a consistent, computable framework. Mondo integrates key medical and biomedical terminologies, including Online Mendelian Inheritance in Man (OMIM), Orphanet, Medical Subject Headings (MeSH), National Cancer Institute Thesaurus (NCIt), and more, to provide a comprehensive and accurate representation of disease concepts with fully provenanced and attributed links back to the sources. Mondo can be used as the handle for curation of gene–disease associations utilized in diagnostic applications, research applications such as computational phenotyping, and in clinical coding systems in clinical decision support by pointing the clinician to the numerous knowledge resources linked to the Mondo identifier. Mondo's community-centric approach, stewarded by the Monarch Initiative's expertise in ontologies, ensures that the ontology remains adaptable to the evolving needs of biomedical research and clinical communities, as well as the knowledge providers.

biomedical informatics

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015. Since its conception, MIBiG has been regularly updated to expand data coverage and remain up to date with innovations in natural product research. Here, we describe MIBiG version 4.0, an extensive update to the data repository and the underlying data standard. In a massive community annotation effort, 267 contributors performed 8304 edits, creating 557 new entries and modifying 590 existing entries, resulting in a new total of 3059 curated entries in MIBiG. Particular attention was paid to ensuring high data quality, with automated data validation using a newly developed custom submission portal prototype, paired with a novel peer-reviewing model. MIBiG 4.0 also takes steps towards a rolling release model and a broader involvement of the scientific community. MIBiG 4.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials