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At least 397 records · Page 22

Ranking Biological Features in Soil-Based Microbial Multi-Omics Data with Integration Modeling

Distinguishing the most important features (e.g. proteins, metabolites, etc.) per group (e.g. control and treatment) is a critical challenge in feature-rich multi-omics experiments, especially in soil data. Traditional feature identification and ranking approaches, such as differential expression, are based on single omics and thus not directly translatable to multi-omics experiments. Here, 5 multi-omics integration models (DIABLO, JACA, MOFA, MultiMLP, and SLIDE) that were not explicitly built for soil data applications were tested using a soil-based multi-omics experiment. The data were obtained from an experimental setup of an autoclaved soil system inoculated with 8 bacteria and using chitin as the carbon source and including samples collected at 0- (control), 4-, 8-, and 12-weeks post-inoculation. The omics data included metaproteomics, 16S rRNA sequencing, and LC-MS/MS metabolomics (in positive and negative mode). Each multi-omics integration model was implemented, and top features were compared to differential univariate statistics per omic type, demonstrating that integration approaches cut the potential number of top features from 2957 identified by differential statistics to 13-224 (a 99.6% to 92.4% reduction). Interestingly, most top features across integration models were not shared; though, scaling and averaging ranks across models shared similar patterns. This work highlights the usefulness of multi-omics integration models in soil-based microbial studies and the power of using multiple integration models together to interpret results.

54 ENVIRONMENTAL SCIENCES↗

3D Multiresolution Velocity Model Fusion with Probability Graphical Models

ABSTRACT The variability in spatial resolution of seismic velocity models obtained via tomographic methodologies is attributed to many factors, including inversion strategies, ray-path coverage, and data integrity. Integration of such models, with distinct resolutions, is crucial during the refinement of community models, thereby enhancing the precision of ground-motion simulations. Toward this goal, we introduce the probability graphical model (PGM), combining velocity models with heterogeneous resolutions and nonuniform data point distributions. The PGM integrates data relations across varying resolution subdomains, enhancing detail within low-resolution (LR) domains by utilizing information and prior knowledge from high-resolution (HR) subdomains through a maximum posterior problem. Assessment of efficacy, utilizing both 2D and 3D velocity models—consisting of synthetic checkerboard models and a fault-zone model from Ridgecrest, California—demonstrates noteworthy improvements in accuracy, compared to state-of-the-art fusion techniques. Specifically, we find reductions of 30% and 44% in computed travel-time residuals for 2D and 3D models, respectively, as compared to conventional smoothing techniques. Unlike conventional methods, the PGM’s adaptive weight selection facilitates preserving and learning details from complex, nonuniform HR models and applies the enhancements to the LR background domain.

Geochemistry & Geophysics↗

Data-driven integration of genome-scale regulatory and metabolic network models

Microbes are diverse and extremely versatile organisms that play vital roles in all ecological niches. Understanding and harnessing microbial systems will be key to the sustainability of our planet. One approach to improving our knowledge of microbial processes is through data-driven and mechanism-informed computational modeling. Individual models of biological networks (such as metabolism, transcription, and signaling) have played pivotal roles in driving microbial research through the years. These networks, however, are highly interconnected and function in concert a fact that has led to the development of a variety of approaches aimed at simulating the integrated functions of two or more network types. Though the task of integrating these different models is fraught with new challenges, the large amounts of high-throughput data sets being generated, and algorithms being developed, means that the time is at hand for concerted efforts to build integrated regulatory-metabolic networks in a data-driven fashion. Lastly, in this perspective, we review current approaches for constructing integrated regulatory-metabolic models and outline new strategies for future development of these network models for any microbial system.

59 BASIC BIOLOGICAL SCIENCES↗

X-Ray Variation Statistics and Wind Clumping in Vela X-1

We investigate the structure of the wind in the neutron star X-ray binary system Vela X-1 by analyzing its flaring behavior. Vela X-1 shows constant flaring, with some flares reaching fluxes of more than 3.0 Crab between 20-60 keV for several 100 seconds, while the average flux is around 250 mCrab. We analyzed all archival INTEGRAL data, calculating the brightness distribution in the 20-60 keV band, which, as we show, closely follows a log-normal distribution. Orbital resolved analysis shows that the structure is strongly variable, explainable by shocks and a fluctuating accretion wake. Analysis of RXTE ASM data suggests a strong orbital change of N. Accreted clump masses derived from the INTEGRAL data are on the order of 5 x 10(exp 19)-10(exp 21) g. We show that the lightcurve can be described with a model of multiplicative random numbers. In the course of the simulation we calculate the power spectral density of the system in the 20-100 keV energy band and show that it follows a red-noise power law. We suggest that a mixture of a clumpy wind, shocks, and turbulence can explain the measured mass distribution. As the recently discovered class of supergiant fast X-ray transients (SFXT) seems to show the same parameters for the wind, the link between persistent HMXB like Vela X-1 and SFXT is further strengthened.

Furst, Felix↗

Integrating AI Data Centers with the Power Grid

The rapid expansion of artificial intelligence (AI) has triggered an unprecedented surge in electricity demand, with US data center energy use projected to double or triple 2023 levels by 2028. This exponential growth places strain on grid infrastructure, which can hinder timely construction of desired computing capacity. To bridge this supply-demand gap, utilities and AI developers are increasingly turning to demand flexibility, a strategy that incentivizes shifting or reducing power use during peak periods of grid stress. Data centers are uniquely equipped for flexible operations due to their digital workloads, built-in redundancy, and onsite energy assets. This article outlines four primary mechanisms to enable data center flexibility: computational load flexibility (shifting tasks temporally or geographically), flexible use of core facility infrastructure adjustments, energy storage utilization, and onsite electricity generation. To encourage adoption, utilities are deploying new tariff designs, including voluntary interruptible service riders, mandated flexibility requirements, and streamlined interconnection processes for flexible loads. For the highly capitalized and rapidly growing AI industry, the primary motivators for embracing these strategies are expediting facility interconnection, satisfying emerging regulatory mandates, and mitigating community resistance. While demand flexibility cannot substitute the long-term need for new bulk power generation, it serves as an essential, immediate solution for enabling near-term deployment. By transforming data centers from grid stressors into stabilizing assets, flexible operations can ensure reliable grid integration, ease market pressures, and support a resilient power system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

From Modular ADMS to Plug-and-Play Ops: Distribution Grid Operations with Platform-Level Orchestration to Enable Ambitious App Hosting

The core function of the distribution grid is to provide electricity to consumers affordably, reliably, and securely. In pursuing these core objectives, distribution utilities are accountable to customers, regulators, and in some cases, shareholders. Other third parties such as aggregators and microgrids can also have a stake in the smooth operation of the grid. Each of these stakeholders has economic, business, and/or governance objectives that inform their expectations of the distribution grid. This multi-objective, multi-stakeholder environment creates tension that must be reconciled to successfully design and operate the distribution grid. Innovative companies are competing to bring high-tech solutions to electric utilities and their customers that address each of these objectives. Many developers of advanced distribution management systems (ADMS) and distributed energy resource management systems (DERMS) have adopted a modular architecture that allows grid operators to select functions and features according to their individual system needs. A modular platform also allows the solution provider to develop and integrate specific new product modules; however, the need to pursue multiple objectives with a fixed set of controllable devices makes integration expensive whether it is done at the product development stage or the deployment stage. This cost creates a significant barrier to adoption and can lengthen the product to market time of new solutions. To fundamentally address the complexity of system integration for distribution grid operations, the U.S. Department of Energy Office of Electricity has funded the GridAPPS-D project at PNNL, which streamlines integration by contributing to standards development, defining system architecture, applying advanced mathematics, and developing open-source software to demonstrate the concept of an open data-integration platform for distribution operations. The open data-integration platform concept enables system operators and solution providers to deploy ambitious, best-of-breed applications (or apps) without continually reengineering for integration. Ambitious apps developed by different solution providers will inevitably attempt to achieve different control objectives with the same set of controllable devices. If the open platform itself can resolve these conflicts in a way that achieves the best available outcomes for all apps, doesn’t restrict the ambitious design of apps, and ensures safe and secure operations, apps will be able to plug-and-play with the platform at the same time as other ambitious apps. In this paper, we describe a framework called App Deconfliction that empowers a platform to assign setpoints to controllable devices based on the values preferred by different apps (and even external stakeholder entities like customers or aggregators). The App Deconfliction framework is compatible with several methods for determining setpoint values. We present two methods based on game theory that provide a subtle built-in incentive structure for developers to adapt their apps to the fact that they will be operating in a moderated multi-app environment and to favor device setpoints that have the most effect on their objectives over those that have the least effect. Our simulation-based demonstrations have shown that game-theory-based deconfliction can lead to a 7% improvement in control space utilization compared to design-based methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Zodiac: A Comprehensive Depiction of Genetic Interactions in Cancer by Integrating TCGA Data

Background: Genetic interactions play a critical role in cancer development. Existing knowledge about cancer genetic interactions is incomplete, especially lacking evidences derived from large-scale cancer genomics data. The Cancer Genome Atlas (TCGA) produces multimodal measurements across genomics and features of thousands of tumors, which provide an unprecedented opportunity to investigate the interplays of genes in cancer. Methods: We introduce Zodiac, a computational tool and resource to integrate existing knowledge about cancer genetic interactions with new information contained in TCGA data. It is an evolution of existing knowledge by treating it as a prior graph, integrating it with a likelihood model derived by Bayesian graphical model based on TCGA data, and producing a posterior graph as updated and data-enhanced knowledge. In short, Zodiac realizes “Prior interaction map + TCGA data → Posterior interaction map.” Results: Zodiac provides molecular interactions for about 200 million pairs of genes. All the results are generated from a big-data analysis and organized into a comprehensive database allowing customized search. In addition, Zodiac provides data processing and analysis tools that allow users to customize the prior networks and update the genetic pathways of their interest. Zodiac is publicly available at www.compgenome.org/ZODIAC. Conclusions: Zodiac recapitulates and extends existing knowledge of molecular interactions in cancer. It can be used to explore novel gene-gene interactions, transcriptional regulation, and other types of molecular interplays in cancer.

Zhu, Yitan↗

National Geothermal Data System: A Geothermal Data System for Exploration and Development

Geothermal-relevant geosciences data from all 50 states (www.stategeothermaldata.org), federal agencies, national labs, and academic centers are being digitized and linked in a distributed online network funded by the U.S. Department of Energy Geothermal Data System (GDS) to foster geothermal energy exploration and development through use of interactive online ‘mashups,’data integration, and applications. Emphasis is first to make as much information as possible accessible online, with a long range goal to make data interoperable through standardized services and interchange formats. A growing set of more than thirty geoscience data content models is in use or under development to define standardized interchange formats for: aqueous chemistry, borehole temperature data, direct use feature, drill stem test, seismic event hypocenter, fault feature, geologic contact feature, geologic unit feature, thermal/hot spring description, metadata, quaternary fault, volcanic vent description, well header feature, borehole lithology log, crustal stress, gravity, heat flow/temperature gradient, permeability, and feature description data like developed geothermal systems, geologic unit geothermal characterization, permeability, production data, rock alteration description, rock chemistry, and thermal conductivity. Map services are also being developed for isopach maps, aquifer temperature maps, and several states are working on geothermal resource overview maps. Content models are developed based on existing community datasets to encourage widespread adoption and promulgate content quality standards. Geoscience data and maps from other GDS participating institutions, or “nodes” (e.g., U.S. Geological Survey, Southern Methodist University, Oregon Institute of Technology, Stanford University, the University of Utah) are being supplemented with extensive land management and land use resources from the Western Regional Partnership (15 federal agencies and 5 Western states) to provide access to a comprehensive, holistic set of data critical to geothermal energy development. As of May 2012 , we have nearly 37,000 records registered in the system catalog, and 550,075 data resources online, along with hundreds of Web services to deliver integrated data to the desktop for free downloading or online use. The data exchange mechanism is built on the U.S. Geoscience Information Network (USGIN, http://usgin.org and http://lab.usgin.org) protocols and standards developed as a partnership of the Association of American State Geologists (AASG) and U.S. Geological Survey (USGS). Keywords Data

15 GEOTHERMAL ENERGY↗

National Geothermal Data System: Interactive Assessment of Geothermal Energy Potential in the U.S.

Geothermal-relevant geosciences data from all 50 states (www.stategeothermaldata.org), federal agencies, national labs, and academic centers are being digitized and linked in a distributed online network via the U.S. Department of Energy-funded National Geothermal Data System (NGDS) to foster geothermal energy exploration and development through use of interactive online ‘mashups,’data integration, and applications. Emphasis is first to make as much information as possible accessible online, with a long range goal to make data interoperable through standardized services and interchange formats. An initial set of thirty geoscience data content models is in use or under development to define a standardized interchange format: aqueous chemistry, borehole temperature data, direct use feature, drill stem test, earthquake hypocenter, fault feature, geologic contact feature, geologic unit feature, thermal/hot spring description, metadata, quaternary fault, volcanic vent description, well header feature, borehole lithology log, crustal stress, gravity, heat flow/temperature gradient, permeability, and feature descriptions data like developed geothermal systems, geologic unit geothermal properties, permeability, production data, rock alteration description, rock chemistry, and thermal conductivity. Map services are also being developed for isopach maps, aquifer temperature maps, and several states are working on geothermal resource overview maps. Content models are developed preferentially from existing community use in order to encourage widespread adoption and promulgate minimum metadata quality standards. Geoscience data and maps from other NGDS participating institutions, or “nodes” (USGS, Southern Methodist University, Boise State University Geothermal Data Coalition) are being supplemented with extensive land management and land use resources from the Western Regional Partnership (15 federal agencies and 5 Western states) to provide access to a comprehensive, holistic set of data critical to geothermal energy development. As of September 2011, we have over 34,000 records registered in the system catalog, and 234,942 data resources online, along with scores of Web services to deliver integrated data to the desktop for free downloading or online use. The data exchange mechanism is built on the U.S. Geoscience Information Network (USGIN, http://usgin.org and http://lab.usgin.org) protocols and standards developed as a partnership of the Association of American State Geologists (AASG) and U.S. Geological Survey.

15 GEOTHERMAL ENERGY↗

A Scientific Data Processing Framework for Time Series NetCDF Data

ARM Data Integrator (ADI) is a framework to streamline the development of scientific algorithms that analyze time-series NetCDF data, and to improve the content and consistency of the output data products produced by these algorithms. ADI achieves these goals by automating the process of retrieving and preparing data for analysis, supporting the definition of output data products through a graphical interface, and providing a modular, flexible software development architecture. The input data, preprocessing, and output data specifications are defined through a graphical interface and stored in a database. ADI also includes a workflow for data integration, a library of software modules to support the workflow, and a source code generator that produces C, IDL and Python templates. Data preparation support includes automated retrieval of data from input files, merging the retrieved data into appropriately sized chunks, and transformation of the data onto a common coordinate system grid. Through the graphical interface, users can view the details of both their data products and those in the ARM catalog. The variable and attribute definitions of the existing data products can be used to build new output data products. In addition, the rules that make up the ARM archive’s data standards are laid on top of the view of the new data product providing the user with a visual cue indicating where their output violates an archive standard. The necessary configurations are stored in a database that is accessed by the ADI libraries. This paper discusses the ADI framework, its supporting components, and how ADI can significantly decrease the time and cost of implementing scientific algorithms while improving the ability of scientists to disseminate their results.

Atmospheric Science↗

SAM-ML: Integrating data-driven closure with nuclear system code SAM for improved modeling capability

Advanced reactors often involve complicated thermal-fluid (T-F) phenomena. Modeling such phenomena with the traditional one-dimensional (1-D) system code is a challenging task. The System Analysis Module (SAM), a modern nuclear system code, has developed a coarse mesh multi-dimensional (multi-D) flow model to capture the spatial effect of T-F phenomena in advanced reactors. As a coarse mesh solver, constitutive relations are required for SAM's multi-D model for unresolved fine-scale physics, such as turbulence. Here this work presents a novel approach that integrates neural networks as data-driven closure for SAM's multi-D flow model. The data-driven closure is trained with fine-resolution data to ensure its accuracy while maintaining a coarse mesh setup to ensure its efficiency and consistency with SAM. We demonstrate the applicability of this SAM-ML capability in an open volume thermal stratification problem, where a neural network model serves as the eddy viscosity closure. A customized interface between the neural network and SAM is developed to ensure flexible and efficient data exchange. The SAM-ML results demonstrate superior performance compared to SAM's built-in zero-equation eddy viscosity closure. The case study shows that although the generalization capability of the data-driven closure still needs to be improved for different transient case or different geometric setup, SAM -ML demonstrates good potential for challenging simulation problems with improved accuracy and computational efficiency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Expert‐in‐the‐loop design of integral nuclear data experiments

Abstract Nuclear data are fundamental inputs to radiation transport codes used for reactor design and criticality safety. The design of experiments to reduce nuclear data uncertainty has been a challenge for many years, but advances in the sensitivity calculations of radiation transport codes within the last two decades have made optimal experimental design possible. The design of integral nuclear experiments poses numerous challenges not emphasized in classical optimal design, in particular, constrained design spaces (in both a statistical and engineering sense), severely under‐determined systems, and optimality uncertainty. We present a design pipeline to optimize critical experiments that uses constrained Bayesian optimization within an iterative expert‐in‐the‐loop framework. We show a successfully completed experiment campaign designed with this framework that involved two critical configurations and multiple measurements that targeted compensating errors in 239 Pu nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

MetaboTools: A comprehensive toolbox for analysis of genome-scale metabolic models

Metabolomic data sets provide a direct read-out of cellular phenotypes and are increasingly generated to study biological questions. Previous work, by us and others, revealed the potential of analyzing extracellular metabolomic data in the context of the metabolic model using constraint-based modeling. With the MetaboTools, we make our methods available to the broader scientific community. The MetaboTools consist of a protocol, a toolbox, and tutorials of two use cases. The protocol describes, in a step-wise manner, the workflow of data integration, and computational analysis. The MetaboTools comprise the Matlab code required to complete the workflow described in the protocol. Tutorials explain the computational steps for integration of two different data sets and demonstrate a comprehensive set of methods for the computational analysis of metabolic models and stratification thereof into different phenotypes. The presented workflow supports integrative analysis of multiple omics data sets. Importantly, all analysis tools can be applied to metabolic models without performing the entire workflow. Taken together, the MetaboTools constitute a comprehensive guide to the intra-model analysis of extracellular metabolomic data from microbial, plant, or human cells. In conclusion, this computational modeling resource offers a broad set of computational analysis tools for a wide biomedical and non-biomedical research community.

59 BASIC BIOLOGICAL SCIENCES↗

Bayesian Monte Carlo Evaluation Framework for Cross Sections Nuclear Data and Integral Benchmark Experiments

The new Bayesian Monte Carlo (MC) evaluation framework described in this abstract has been conceived as an attempt to improve nuclear data evaluations of differential crosssection data by removing the following two approximations conventionally employed for nuclear data evaluations: all probability density functions (PDFs) of all data and model parameters, both prior and posterior, are assumed to be normal (i.e., Gaussian) PDFs, and all uncertainties and covariances are propagated using a linear approximation. With these approximations removed, the Bayesian MC (BMC) framework could be used to account for nonlinear effects and would enable improved evaluations of differential cross sections and IBE data that are presently performed based on the assumptions itemized above. The BMC would also improve upon the uniform sampling of IBE parameters from within ranges defined by their evaluated uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) approaches followed by experimental validation. Generative deep learning models have been recently developed that can generate thousands of new candidates, but their physiochemical properties are typically not optimized. Using our deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M pro that preserve the core scaffold. Here we utilized and implemented several computational tools such as structural alert and toxicity analysis, high throughput virtual screening, ML-based 3D quantitative structure–activity relationships, multi-parameter optimization, and graph neural networks on libraries of generated candidates to predict biological activity and binding affinity a priori. From these collective computational results, eight promising candidates were identified and tested experimentally using Native Mass Spectrometry (MS) and FRET-based functional assays. Two compounds, with quinazoline-2-thiol and acetylpiperidine core moiety showed IC 50 values in the low micromolar range: 2.95±0.0017 µM and 3.41±0.0015 µM, respectively. The molecular dynamics simulations further highlight that binding of these compounds results in allosteric modulations in the chain B and the interface domains of the M pro . The key fragments from these top hits can be used as input for closed loop lead optimization in the integrated pipeline.

60 APPLIED LIFE SCIENCES↗

Latency Analysis of the Nexus Digital Twin Framework

Real-time digital catalogs are increasingly relied upon to track metadata and connect disparate data sources for cloud-based data integration efforts. One such tool, Deeplynx Nexus is supporting real-time digital twin efforts through event-driven data integration and time-series queries. Nexus’s usefulness for these applications depends critically on how quickly individual records can be uploaded and downloaded, since delays directly affect the responsiveness of any system built on top of it. However, the actual latency a user should expect from Nexus has not been systematically measured before, particularly for the small, frequent transactions typical of live sensor feeds. Here we show that single-record round-trip latency is 61.1 ms on a local Nexus instance and 391.7 ms on the hosted production infrastructure, a roughly 6.4x difference driven primarily by fixed per-request overhead rather than data volume. This overhead dominates at small scale: comparing single-record and ten-record trials suggests approximately 56 ms of each single-record request is fixed connection and authentication cost rather than data-transfer time, meaning batching even a handful of records is substantially more efficient than transmitting them individually. At large batch sizes, this pattern reverses for uploads, which converge to near parity between local and hosted environments by 25,000-50,000 records, while download latency remains persistently 5.7-6.4x slower on hosted infrastructure even at scale. These results suggest that Nexus deployments intended for real-time digital twin applications should prioritize record batching over single-record transactions, and that download-path optimization on hosted infrastructure offers the largest remaining opportunity to reduce latency at scale. We anticipate these baseline measurements will serve as a reference point for future digital twin projects evaluating whether Nexus’s latency profile meets their real-time requirements, and as a benchmark for tracking the effect of future infrastructure or API changes.

99 - GENERAL AND MISCELLANEOUS↗