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At least 109 records · Page 6

Calibration verification for stochastic agent-based disease spread models

Accurate disease spread modeling is crucial for identifying the severity of outbreaks and planning effective mitigation efforts. To be reliable when applied to new outbreaks, model calibration techniques must be robust. However, current methods frequently forgo calibration verification (a stand-alone process evaluating the calibration procedure) and instead use overall model validation (a process comparing calibrated model results to data) to check calibration processes, which may conceal errors in calibration. In this work, we develop a stochastic agent-based disease spread model to act as a testing environment as we test two calibration methods using simulation-based calibration, which is a synthetic data calibration verification method. The first calibration method is a Bayesian inference approach using an empirically-constructed likelihood and Markov chain Monte Carlo (MCMC) sampling, while the second method is a likelihood-free approach using approximate Bayesian computation (ABC). Simulation-based calibration suggests that there are challenges with the empirical likelihood calculation used in the first calibration method in this context. These issues are alleviated in the ABC approach. Despite these challenges, we note that the first calibration method performs well in a synthetic data model validation test similar to those common in disease spread modeling literature. We conclude that stand-alone calibration verification using synthetic data may benefit epidemiological researchers in identifying model calibration challenges that may be difficult to identify with other commonly used model validation techniques.

60 APPLIED LIFE SCIENCES↗

LIGHT-bgcArgo-1.0: using synthetic float capabilities in E3SMv2 to assess spatiotemporal variability in ocean physics and biogeochemistry

Since their advent over 2 decades ago, autonomous Argo floats have revolutionized the field of oceanography, and, more recently, the addition of biogeochemical and biological sensors to these floats has greatly improved our understanding of carbon, nutrient, and oxygen cycling in the ocean. While Argo floats offer unprecedented horizontal, vertical, and temporal coverage of the global ocean, uncertainties remain about whether Argo sampling frequency and density capture the true spatiotemporal variability in physical, biogeochemical, and biological properties. As the true distributions of, e.g., temperature or oxygen are unknown, these uncertainties remain difficult to address with Argo floats alone. Numerical models with synthetic observing systems offer one potential avenue to address these uncertainties. Here, we implement synthetic biogeochemical Argo floats into the Energy Exascale Earth System Model version 2 (E3SMv2), which build on the Lagrangian In Situ Global High-Performance Particle Tracking (LIGHT) module in E3SMv2 (E3SMv2-LIGHT-bgcArgo-1.0). Since the synthetic floats sample the model fields at model run time, the end user defines the sampling protocol ahead of any model simulation, including the number and distribution of synthetic floats to be deployed, their sampling frequency, and the prognostic or diagnostic model fields to be sampled. Using a 6-year proof-of-concept simulation, we illustrate the utility of the synthetic floats in different case studies. In particular, we quantify the impact of (i) sampling density on the float-derived detection of deep-ocean change in temperature or oxygen and on float-derived estimates of phytoplankton phenology, (ii) sampling frequency and sea-ice cover on float trajectory lengths and hence float-derived estimates of current velocities, and (iii) short-term variability in ecosystem stressors on estimates of their seasonal variability.

54 ENVIRONMENTAL SCIENCES↗

Bayesian analysis for estimating statistical parameter distributions of elasto-viscoplastic material models

High temperature design methods rely on constitutive models for inelastic deformation and failure typically calibrated against the mean of experimental data without considering the associated scatter. Variability may arise from the experimental data acquisition process, from heat-to-heat material property variations, or both and need to be accurately captured to predict parameter bounds leading to efficient component design. Applying the Bayesian Markov Chain Monte Carlo (MCMC) method to produce statistical models capturing the underlying uncertainty in the experimental data is an area of ongoing research interest. This work varies aspects of the Bayesian MCMC method and explores their effect on the posterior parameter distributions for a uniaxial elasto-viscoplastic damage model using synthetically generated reference data. From our analysis with the uniaxial inelastic model we determine that an informed prior distribution including different types of test conditions results in more accurate posterior parameter distributions. The parameter posterior distributions, however, do not improve when increasing the number of similar experimental data. Additionally, changing the amount of scatter in the data affects the quality of the posterior distributions, especially for the less sensitive model parameters. Moreover, we perform a sensitivity study of the model parameters against the likelihood function prior to the Bayesian analysis. The results of the sensitivity analysis help to determine the reliability of the posterior distributions and reduce the dimensionality of the problem by fixing the insensitive parameters. The comprehensive study described in this work demonstrates how to efficiently apply the Bayesian MCMC methodology to capture parameter uncertainties in high temperature inelastic material models. Quantifying these uncertainties in inelastic models will improve high temperature engineering design practices and lead to safer, more effective component designs.

42 ENGINEERING↗

SRBench++: Principled Benchmarking of Symbolic Regression With Domain-Expert Interpretation

Symbolic regression searches for analytic expressions that accurately describe studied phenomena. The main promise of this approach is that it may return an interpretable model that can be insightful to users, while maintaining high accuracy. The current standard for benchmarking these algorithms is SRBench, which evaluates methods on hundreds of datasets that are a mix of real-world and simulated processes spanning multiple domains. At present, the ability of SRBench to evaluate interpretability is limited to measuring the size of expressions on real-world data, and the exactness of model forms on synthetic data. In practice, model size is only one of many factors used by subject experts to determine how interpretable a model truly is. Furthermore, SRBench does not characterize algorithm performance on specific, challenging sub-tasks of regression such as feature selection and evasion of local minima. In this work, we propose and evaluate an approach to benchmarking SR algorithms that addresses these limitations of SRBench by 1) incorporating expert evaluations of interpretability on a domain-specific task, and 2) evaluating algorithms over distinct properties of data science tasks. We evaluate 12 modern symbolic regression algorithms on these benchmarks and present an in-depth analysis of the results, discuss current challenges of symbolic regression algorithms and highlight possible improvements for the benchmark itself.

97 MATHEMATICS AND COMPUTING↗

Optical design and synthetic analysis of the electron cyclotron emission imaging diagnostic of HL-2M tokamak

The electron cyclotron emission imaging (ECEI) diagnostic is a powerful tool to study the MHD and turbulent transport in magnetically confined fusion plasmas. In this work, the optical system including the local oscillator (LO) coupling and radio frequency (RF) receiving optics, has been designed and analyzed for the HL-2M ECEI diagnostic. The LO optics can illuminate the antenna array and drive the mixer diode to work efficiently, with more than 36% of the beam intensity for the channels which probe the plasma edge relative to those of channels which probe the plasma core. The RF optics aims at guiding the plasma emission signal to the antenna array. To meet different physical requirements, three types of field of view have been achieved for the plasma imaging, with zoom factors of around 1, 1.5 and 2, respectively. The focal surfaces are almost flat, with a maximum off-mapping (defined as the radial distance between the beam waists of the lower-/uppermost antennas and electron cyclotron emission layer) less than 2.5 cm, which can match the electron cyclotron emission layer quite well and suppress the image distortion in the plasma edge region. Furthermore, the impact of possible vibrations and installation error on the focal plane has been evaluated. In addition, the predefined MHD and turbulence perturbations are well reproduced by combining the optical simulation results and synthetic ECEI modeling, which further verifies the good performance of the RF optics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Insights into storm direction effect on flood response

In this study, we investigate the directional influence of storm movement on catchment flood peak response using the synthetic circular basin. Due to the complexity in defining storm movements that require meteorological modeling, we adopt a novel approach of combining the basin rotation method (BRM) with a circular basin construct. A systematic basin rotation approach provides a proxy for the storm direction relative to the river network topology to study its hydrologic response. Using Stage-IV rainfall with 4-km by 1-hour resolution for 16 years period from 2003 to 2018 in Iowa, U.S., we systematically analyze consequent flood peak response due to storm directions (basin rotations) using a distributed hydrologic model called the Hillslope-Link Model (HLM). HLM has demonstrated the ability to reproduce observed streamflow for real river basins studied in Iowa. The hydrologic simulation results show that the BRM can quantify the relationship between the rainstorm direction and catchment hydrologic response. Also, the maximum flood peak response is strongly dependent on the interaction of the peak of the rainstorm with the peak of the width function. The results indicate significant differences in runoff volume and runoff peak and their interannual variability due to rainstorm direction. The study has important implications for flood frequency predictions and developing flood resilience and watershed management strategies, particularly due to changing storm tracks under a warming climate.

42 ENGINEERING↗

Modeling hydrodynamics, magnetic fields, and synthetic radiographs for high-energy-density plasma flows in shock-shear targets

Three-dimensional FLASH radiation-magnetohydrodynamics (radiation-MHD) modeling is carried out to study the hydrodynamics and magnetic fields in the shock-shear derived platform. Here, simulations indicate that fields of tens of Tesla can be generated via the Biermann battery effect due to vortices and mix in the counterpropagating shock-induced shear layer. Synthetic proton radiography simulations using MPRAD and synthetic X-ray image simulations using SPECT3D are carried out to predict the observable features in the diagnostics. Quantifying the effects of magnetic fields in inertial confinement fusion and high-energy-density plasmas represents frontier research that has far-reaching implications in basic and applied sciences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Data‐Efficient Generation of Synthetic Microstructures of Polymer‐Bonded Energetic Material With Fine‐Tuned Stable Diffusion

Among current deep learning approaches for synthetic image generation, diffusion-based models stand out in terms of algorithmic stability and ability to retain high-fidelity image features with detailed resolution. Here, in this work, we employ Dreambooth, a method for fine-tuning Stable Diffusion, on X-ray CT images of microstructure of the polymer-bonded form (PBX) of a commonly used high explosive, Pentaerythritol tetranitrate (PETN), which yields generative models for creating synthetic PBX images. The models developed here represent five classes (or ‘lots’) of microstructures and demonstrate successful generation of images of each class with high fidelity, as verified by computed classification accuracy of ∼ 94% or higher. Data augmentation afforded by such image synthesis can be used to more reliably decipher underlying statistics, build processing-structure correlations, recognize off-normal structural anomalies, and identify age-related changes. Ideas related to converting image data into appropriate density mapping and performing mesoscale simulation or surrogate modeling of detonation are also discussed.

Dreambooth↗

Integrated modeling of RF-induced tungsten erosion at ICRH antenna structures in the WEST tokamak *

This paper introduces STRIPE (Simulated Transport of RF Impurity Production and Emission), an advanced modeling framework developed to analyze material erosion and the global transport of eroded impurities originating from radio-frequency (RF) antenna structures in magnetic confinement fusion devices. STRIPE integrates multiple physics modules: SolEdge3x for scrape-off-layer plasma profiles, COMSOL for 3D RF rectified sheath potentials, RustBCA for erosion yields and surface interactions, and global impurity transport for 3D ion energy-angle distributions and impurity transport. The framework is applied to an ion cyclotron RF-heated L-mode discharge (#57877) in the WEST tokamak, where it predicts a thirty-fold increase in gross tungsten erosion at antenna limiters during the transition from ohmic to ICRH operation. Additionally, under ICRH conditions, a tenfold enhancement in erosion is observed when comparing RF sheath effects to purely thermal sheath conditions. High-charge-state oxygen ions ($\mathrm{O}$ 6+ and above) are identified as the dominant contributors to tungsten sputtering. To validate the model, a synthetic diagnostic tool based on inverse photon efficiency (S/XB coefficients) from the ColRadPy collisional-radiative model enables direct comparison with spectroscopic measurements. Model predictions using a plasma composition of 1% oxygen and 99% deuterium show good agreement with observed W − I (400.9 nm) emission for discharge #57877, supporting the accuracy of the STRIPE framework. This study focuses specifically on gross erosion calculations to demonstrate STRIPE’s capabilities. Future extensions of this work will incorporate net erosion, re-deposition, self-sputtering effects, and whole-device modeling of sputtered tungsten impurity transport. STRIPE is also being applied to other RF-heated linear and toroidal devices, offering valuable insights for antenna design, impurity control, and performance optimization in next-generation fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Kimberlina 1.2 Velocity Models and Seismic Data

Kimberlina 1.2 Velocity model and synthetic seismic data, produced in collaboration of teams at the National Energy Technology Laboratory, Los Alamos National Laboratory, and Lawrence Livermore National Laboratory through the National Risk Assessment Partnership. Data is associated with the following publication: Zheng Zhou, Youzuo Lin, Zhongping Zhang, Yue Wu, Zan Wang, Robert Dilmore, and George Guthrie, "A Data-Driven CO2 Leakage Detection Using Seismic Data and Spatial-Temporal Densely Connected Convolutional Neural Networks," International Journal of Greenhouse Gas Control, Vol 90, 2019. The Kimberlina 1.2 Velocity models were produced by Zan Wang, Robert Dilmore, William Harbert, and Lianjie Huang at NETL. The following citations are directly related to the creation of the velocity models: Wang, Z. Harbert, W., Dilmore, R., Huang, L. Modeling of time-lapse seismic monitoring using CO2 leakage simulations for a model CO2 storage site with realistic geology: Application in assessment of early leak-detection capabilities. International Journal of Greenhouse Gas Control. V. 76, September 2018, Pages 39-52. https://doi.org/10.1016/j.ijggc.2018.06.011 Wang, Z., Dilmore, R., Harbert, W. Inferring CO2 saturation from synthetic surface seismic and downhole monitoring data using machine learning for leakage detection at CO2 sequestration sites. International Journal of Greenhouse Gas Control, V. 100, September 2020. https://doi.org/10.1016/j.ijggc.2020.103115 The velocity models were built based on the Kimberlina 1.2 aquifer impact data which is associated with the following publications: Buscheck, T.A., Mansoor, K., Yang, X., Wainwright, H., and Carroll, S. (2019). Downhole pressure and chemical monitoring for CO2 and brine leak detection in aquifers above a CO2 storage reservoir. International Journal of Greenhouse Gas Control. 91. 102812. 10.1016/j.ijggc.2019.102812. Xianjin Yang, Thomas A. Buscheck, Kayyum Mansoor, Zan Wang, Kai Gao, Lianjie Huang, Delphine Appriou, Susan A. Carroll, Assessment of geophysical monitoring methods for detection of brine and CO2 leakage in drinking water aquifers, International Journal of Greenhouse Gas Control, Volume 90, 2019, 102803, ISSN 1750-5836, https://doi.org/10.1016/j.ijggc.2019.102803 The synthetic seismic data was produced by Youzuo Lin and team at LANL, and are associated with the following citations: Jordan, P. D., and J. L. Wagoner. Characterizing Construction of Existing Wells to a CO2 Storage Target: The Kimberlina Site, California. Zheng Zhou, Youzuo Lin, Zhongping Zhang, Yue Wu, Zan Wang, Robert Dilmore, and George Guthrie, "A Data-Driven CO2 Leakage Detection Using Seismic Data and Spatial-Temporal Densely Connected Convolutional Neural Networks," International Journal of Greenhouse Gas Control, Vol 90, 2019.

CO2 Leakage↗

A deep learning approach to programmable RNA switches

Engineered RNA elements are programmable tools capable of detecting small molecules, proteins, and nucleic acids. Predicting the behavior of these synthetic biology components remains a challenge, a situation that could be addressed through enhanced pattern recognition from deep learning. Here, we investigate Deep Neural Networks (DNN) to predict toehold switch function as a canonical riboswitch model in synthetic biology. To facilitate DNN training, we synthesize and characterize in vivo a dataset of 91,534 toehold switches spanning 23 viral genomes and 906 human transcription factors. DNNs trained on nucleotide sequences outperform (R 2 = 0.43–0.70) previous state-of-the-art thermodynamic and kinetic models (R 2 = 0.04–0.15) and allow for human-understandable attention-visualizations (VIS4Map) to identify success and failure modes. This work shows that deep learning approaches can be used for functionality predictions and insight generation in RNA synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗

Community Modeling and Flux Balance Analysis of Synthetic Bacterial Community in MOPS Medium

This narrative was used for the 4-member community modeling using MOPS medium for the bacteria isolated from Populus deltoides (PD). 10 bacterial strains isolated from PD were co-cultured as a synthetic microbial community in MOPS minimal medium. After 15 passages there were 4 members survived in MOPS medium. The genome of each community member was sequenced and uploaded into KBase for genome annotation and metabolic modeling. To simulate the metabolic interactions among the finally surviving community members, the individual metabolic models of each strain were merged into a compartmentalized community model, and then the community model was gapfilled using MOPS medium. The FBA modeling was performed and the metabolites exchange among community members was proposed. The publication by Jia Wang, Dana L. Carper, Leah H. Burdick, Him Shrestha, Manasa Appidi, Paul E. Abraham, Collin M. Timm, Robert L. Hettich, Dale A. Pelletier, Mitchel J. Doktycz can be found here: https://doi.org/10.​1016/​j.​csbj.​2021.​03.​034

59 BASIC BIOLOGICAL SCIENCES↗

Community Modeling and Flux Balance Analysis of Synthetic Bacterial Community in R2A Medium

This narrative was used for the 3-member community modeling using R2A medium for the bacteria isolated from Populus deltoides (PD). 10 bacteiral strains isolated from PD were co-cultured as a synthetic microbial community in R2A complex medium. After 15 passages, there were 3 members survived in R2A medium. The genome of each community member was sequenced and uploaded into KBase for genome annotation and metabolic modeling. To simulate the metabolic interactions among the finally surviving community members, the individual metabolic models of each strain were merged into a compartmentalized community model, and then the community model was gapfilled using R2A medium. The FBA modeling was performed and the metabolites exchange among community members was proposed. The publication by Jia Wang, Dana L. Carper, Leah H. Burdick, Him Shrestha, Manasa Appidi, Paul E. Abraham, Collin M. Timm, Robert L. Hettich, Dale A. Pelletier, Mitchel J. Doktycz can be found here: https://doi.org/10.​1016/​j.​csbj.​2021.​03.​034

59 BASIC BIOLOGICAL SCIENCES↗

Man‐in‐the‐middle attacks and defence in a power system cyber‐physical testbed

Abstract Man‐in‐The‐Middle (MiTM) attacks present numerous threats to a smart grid. In a MiTM attack, an intruder embeds itself within a conversation between two devices to either eavesdrop or impersonate one of the devices, making it appear to be a normal exchange of information. Thus, the intruder can perform false data injection (FDI) and false command injection (FCI) attacks that can compromise power system operations, such as state estimation, economic dispatch, and automatic generation control (AGC). Very few researchers have focused on MiTM methods that are difficult to detect within a smart grid. To address this, we are designing and implementing multi‐stage MiTM intrusions in an emulation‐based cyber‐physical power system testbed against a large‐scale synthetic grid model to demonstrate how such attacks can cause physical contingencies such as misguided operation and false measurements. MiTM intrusions create FCI, FDI, and replay attacks in this synthetic power grid. This work enables stakeholders to defend against these stealthy attacks, and we present detection mechanisms that are developed using multiple alerts from intrusion detection systems and network monitoring tools. Our contribution will enable other smart grid security researchers and industry to develop further detection mechanisms for inconspicuous MiTM attacks.

Wlazlo, Patrick↗

Probing interspecies metabolic interactions within a synthetic binary microbiome using genome-scale modeling

Metabolic interactions within a microbial community play a key role in determining the structure, function, and composition of the community. However, due to the complexity and intractability of natural microbiomes, limited knowledge is available on interspecies interactions within a community. In this work, using a binary synthetic microbiome, a methanotroph-photoautotroph (M-P) coculture, as the model system, we examined different genome-scale metabolic modeling (GEM) approaches to gain a better understanding of the metabolic interactions within the coculture, how they contribute to the enhanced growth observed in the coculture, and how they evolve over time. Using batch growth data of the model M-P coculture, we compared three GEM approaches for microbial communities. Two of the methods are existing approaches: SteadyCom, a steady state GEM, and dynamic flux balance analysis (DFBA) Lab, a dynamic GEM. We also proposed an improved dynamic GEM approach, DynamiCom, for the M-P coculture. SteadyCom can predict the metabolic interactions within the coculture but not their dynamic evolutions; DFBA Lab can predict the dynamics of the coculture but cannot identify interspecies interactions. DynamiCom was able to identify the cross-fed metabolite within the coculture, as well as predict the evolution of the interspecies interactions over time. A new dynamic GEM approach, DynamiCom, was developed for a model M-P coculture. Constrained by the predictions from a validated kinetic model, DynamiCom consistently predicted the top metabolites being exchanged in the M-P coculture, as well as the establishment of the mutualistic N-exchange between the methanotroph and cyanobacteria. The interspecies interactions and their dynamic evolution predicted by DynamiCom are supported by ample evidence in the literature on methanotroph, cyanobacteria, and other cyanobacteria-heterotroph cocultures.

59 BASIC BIOLOGICAL SCIENCES↗

Doppler Backscattering Data Analysis and Integrated Modeling with OMFIT

One Modeling Framework for Integrated Tasks (OMFIT) is a widely used software tool in the magnetic fusion research community. OMFIT provides magnetic fusion energy researchers with a framework for the development of special-purpose physics modules. This paper describes an OMFIT physics module pertaining to the Doppler Backscattering (DBS) fusion plasma diagnostic. DBS measures density fluctuations and flow velocity through plasma scattering of electromagnetic waves. The OMFIT DBS module was developed to analyze experimental DBS data and facilitate modeling of DBS systems installed on multiple tokamak devices. The OMFIT DBS module is designed to support several analysis workflows: detailed analysis of experimental data, experimental planning, and theory-based synthetic diagnostic modeling. The DBS module uses integrated modeling by leveraging other OMFIT physics modules to perform tasks related to DBS, e.g. ray/beam–tracing simulations, edge-localized mode–synchronized data analysis, magnetic equilibrium reconstruction, and fitting kinetic profile data. Furthermore, this paper describes several supported workflows and serves a reference for the OMFIT DBS module.

Doppler backscattering↗

Coupled Thermo–Hydro–Mechanical Modeling of Hydro-Shearing Stimulation in an Enhanced Geothermal System in the Raft River Geothermal Field, USA

The Raft River Enhanced Geothermal System (EGS) demonstration project aims to improve the geothermal production by enhancing the reservoir permeability via shear stimulation in well RRG-9. In this paper, we performed a series of 3D thermo– hydro–mechanical (THM) simulations to investigate the influence of hydraulic and thermal effects on the development of this EGS. The model includes synthetic fracture populations based on borehole televiewer images and in-situ stress measurements from well RRG-9. Fracture permeability evolution is determined using an empirical permeability law developed from laboratory experiments. The model was calibrated by comparing the hydraulic response to field observations, including wellhead pressure, injection rate, and well injectivity. Particularly, we analyzed the enhancement of reservoir permeability and the spatial extent of the stimulation zone for the given injection schedule. Our results indicate that the permeability enhancement of fractured geothermal reservoir is caused by the combined effects of injection-induced cooling and fluid pressure increase. The decrease of temperature plays a dominant role in reactivation of natural fractures under the hydro-shearing mechanism, while the higher injection pressure promotes shear failure and enlarges the stimulation zone. Finally, for the specified extensional stress state, the model favors greatest permeability enhancement along the maximum horizontal principal stress, a moderate vertical enhancement, and a smaller gain along the minimum horizontal principal stress.

58 GEOSCIENCES↗