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COMPASS-FME Synoptic Sites Level 2 Sensor Data v2-1

This is the version 2-1 Level 2 (L2) data release for COMPASS-FME environmental sensors located at our synoptic field sites. COMPASS-FME is studying sites in two distinct regions, the Chesapeake Bay and the Western Lake Erie Basin. We established the network at seven "synoptic" (observational) sites along the Chesapeake Bay and Lake Erie coastlines, collectively generating over three million observations per month, to track and comprehend environmental changes where land and water intersect. Additionally, the two regions provide an interesting contrast of saltwater and freshwater coasts that allow us to differentiate the impacts of inundation and coastal water chemistries in two nationally important coastal systems. Level 2 (L2) data consist of sensor observations from the COMPASS-FME synoptic sites, TEMPEST, and DELUGE. Compared to the L1 data, these are more consistent (always 15-minute timestamps for the entire year); better QA/QC’d (out of bounds, out of service, and extreme outlier values are removed); and more complete, with a gap-filled time series available alongside the main observations, and additional derived (calculated) variables. L2 data are intended to be rapidly and easily usable in analyses and simulations. However, algorithmic outlier identification always carries the risk of removing valid data, and Level 1 data may be more suitable for analyses that focus on variability or extreme events. This dataset includes: - An overall dataset README file that describes the current version, gives citation and contact information, etc. - Site- and year-specific folders, each holding variable-specific Parquet (a high performance, space efficient format; see https://parquet.apache.org) data files for each site and plot in that year. - Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, detailed flood times, as well as a general description of the site. - Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are reported every 15 minutes. Data files are in Apache Parquet, a high performance, space efficient format for tabular data. These files can be read using R's `arrow` package (https://arrow.apache.org/docs/r/), with similar tools available in other languages. Please see v2-1 L2 Sensor Package QStart.pdf for detailed information on data package structure, temporal coverage, and versioning.

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗

Comparison of SMAC, PISO, and iterative time-advancing schemes for unsteady flows

Calculations of unsteady flows using a simplified marker and cell (SMAC), a pressure implicit splitting of operators (PSIO), and an iterative time advancing scheme (ITA) are presented. A partial differential equation for incremental pressure is used in each time advancing scheme. Example flows considered are a polar cavity flow starting from rest and self-sustained oscillating flows over a circular and a square cylinder. For a large time step size, the SMAC and ITA are more strongly convergent and yield more accurate results than PSIO. The SMAC is the most efficient computationally. For a small time step size, the three time advancing schemes yield equally accurate Strouhal numbers. The capability of each time advancing scheme to accurately resolve unsteady flows is attributed to the use of new pressure correction algorithm that can strongly enforce the conservation of mass. The numerical results show that the low frequency of the vortex shedding is caused by the growth time of each vortex shed into the wake region.

Kim, Sang-Wook↗

Comparison of the SMAC, PISO, and iterative time-advancing schemes for unsteady flows

Calculations of unsteady flows using a simplified marker and cell (SMAC), a pressure implicit splitting of operators (PISO), and an iterative time advancing scheme (ITA) are presented. A partial differential equation for incremental pressure is used in each time advancing scheme. Example flows considered are a polar cavity flow starting from rest and self-sustained oscillating flows over a circular and a square cylinder. For a large time step size, the SMAC and ITA are more strongly convergent and yield more accurate results than PISO. The SMAC is the most efficient computationally. For a small time step size, the three time advancing schemes yield equally accurate Strouhal numbers. The capability of each time advancing scheme to accurately resolve unsteady flows is attributed to the use of new pressure correction algorithm that can strongly enforce the conservation of mass. The numerical results show that the low frequency of the vortex shedding is caused by the growth time of each vortex shed into the wake region.

Kim, S.-W.↗

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Minimal parameter solution of the orthogonal matrix differential equation

As demonstrated in this work, all orthogonal matrices solve a first order differential equation. The straightforward solution of this equation requires n sup 2 integrations to obtain the element of the nth order matrix. There are, however, only n(n-1)/2 independent parameters which determine an orthogonal matrix. The questions of choosing them, finding their differential equation and expressing the orthogonal matrix in terms of these parameters are considered. Several possibilities which are based on attitude determination in three dimensions are examined. It is shown that not all 3-D methods have useful extensions to higher dimensions. It is also shown why the rate of change of the matrix elements, which are the elements of the angular rate vector in 3-D, are the elements of a tensor of the second rank (dyadic) in spaces other than three dimensional. It is proven that the 3-D Gibbs vector (or Cayley Parameters) are extendable to other dimensions. An algorithm is developed employing the resulting parameters, which are termed Extended Rodrigues Parameters, and numerical results are presented of the application of the algorithm to a fourth order matrix.

Bar-Itzhack, Itzhack Y.↗

Minimal parameter solution of the orthogonal matrix differential equation

As demonstrated in this work, all orthogonal matrices solve a first order differential equation. The straightforward solution of this equation requires n sup 2 integrations to obtain the element of the nth order matrix. There are, however, only n(n-1)/2 independent parameters which determine an orthogonal matrix. The questions of choosing them, finding their differential equation and expressing the orthogonal matrix in terms of these parameters are considered. Several possibilities which are based on attitude determination in three dimensions are examined. It is shown that not all 3-D methods have useful extensions to higher dimensions. It is also shown why the rate of change of the matrix elements, which are the elements of the angular rate vector in 3-D, are the elements of a tensor of the second rank (dyadic) in spaces other than three dimensional. It is proven that the 3-D Gibbs vector (or Cayley Parameters) are extendable to other dimensions. An algorithm is developed employing the resulting parameters, which are termed Extended Rodrigues Parameters, and numerical results are presented of the application of the algorithm to a fourth order matrix.

Baritzhack, Itzhack Y.↗

Minimal parameter solution of the orthogonal matrix differential equation

As demonstrated in this work, all orthogonal matrices solve a first order differential equation. The straightforward solution of this equation requires n sup 2 integrations to obtain the element of the nth order matrix. There are, however, only n(n-1)/2 independent parameters which determine an orthogonal matrix. The questions of choosing them, finding their differential equation and expressing the orthogonal matrix in terms of these parameters are considered. Several possibilities which are based on attitude determination in three dimensions are examined. It is shown that not all 3-D methods have useful extensions to higher dimensions. It is also shown why the rate of change of the matrix elements, which are the elements of the angular rate vector in 3-D, are the elements of a tensor of the second rank (dyadic) in spaces other than three dimensional. It is proven that the 3-D Gibbs vector (or Cayley Parameters) are extendable to other dimensions. An algorithm is developed emplying the resulting parameters, which are termed Extended Rodrigues Parameters, and numerical results are presented of the application of the algorithm to a fourth order matrix.

Bar-Itzhack, Itzhack Y.↗

A Decision-Making Machine Learning Approach in Hermite Spectral Approximations of Partial Differential Equations

The accuracy and effectiveness of Hermite spectral methods for the numerical discretization of partial differential equations on unbounded domains are strongly affected by the amplitude of the Gaussian weight function employed to describe the approximation space. This is particularly true if the problem is under-resolved, i.e., there are no enough degrees of freedom. The issue becomes even more crucial when the equation under study is time-dependent, forcing in this way the choice of Hermite functions where the corresponding weight depends on time. In order to adapt dynamically the approximation space, it is here proposed an automatic decision-making process that relies on machine learning techniques, such as deep neural networks and support vector machines. The algorithm is numerically tested with success on a simple 1D problem, but the main goal is its exportability in the context of more serious applications. Here we also show at the end an application in the framework of plasma physics.

97 MATHEMATICS AND COMPUTING↗

Multimodal X-ray nano-spectromicroscopy analysis of chemically heterogeneous systems

Abstract Understanding the nanoscale chemical speciation of heterogeneous systems in their native environment is critical for several disciplines such as life and environmental sciences, biogeochemistry, and materials science. Synchrotron-based X-ray spectromicroscopy tools are widely used to understand the chemistry and morphology of complex material systems owing to their high penetration depth and sensitivity. The multidimensional (4D+) structure of spectromicroscopy data poses visualization and data-reduction challenges. This paper reports the strategies for the visualization and analysis of spectromicroscopy data. We created a new graphical user interface and data analysis platform named XMIDAS (X-ray multimodal image data analysis software) to visualize spectromicroscopy data from both image and spectrum representations. The interactive data analysis toolkit combined conventional analysis methods with well-established machine learning classification algorithms (e.g. nonnegative matrix factorization) for data reduction. The data visualization and analysis methodologies were then defined and optimized using a model particle aggregate with known chemical composition. Nanoprobe-based X-ray fluorescence (nano-XRF) and X-ray absorption near edge structure (nano-XANES) spectromicroscopy techniques were used to probe elemental and chemical state information of the aggregate sample. We illustrated the complete chemical speciation methodology of the model particle by using XMIDAS. Next, we demonstrated the application of this approach in detecting and characterizing nanoparticles associated with alveolar macrophages. Our multimodal approach combining nano-XRF, nano-XANES, and differential phase-contrast imaging efficiently visualizes the chemistry of localized nanostructure with the morphology. We believe that the optimized data-reduction strategies and tool development will facilitate the analysis of complex biological and environmental samples using X-ray spectromicroscopy techniques.

36 MATERIALS SCIENCE↗

Comparative genetics of Enterococcus faecalis intestinal tissue isolates before and after surgery in a rat model of colon anastomosis

We have recently demonstrated that collagenolytic Enterococcus faecalis plays a key and causative role in the pathogenesis of anastomotic leak, an uncommon but potentially lethal complication characterized by disruption of the intestinal wound following segmental removal of the colon (resection) and its reconnection (anastomosis). Here we hypothesized that comparative genetic analysis of E. faecalis isolates present at the anastomotic wound site before and after surgery would shed insight into the mechanisms by which collagenolytic strains are selected for and predominate at sites of anastomotic disruption. Whole genome optical mapping of four pairs of isolates from rat colonic tissue obtained following surgical resection (herein named "pre-op" isolates) and then 6 days later from the anastomotic site (herein named "post-op" isolates) demonstrated that the isolates with higher collagenolytic activity formed a distinct cluster. In order to perform analysis at a deeper level, a single pair of E. faecalis isolates (16A pre-op and 16A post-op) was selected for whole genome sequencing and assembled using a hybrid assembly algorithm. Comparative genomics demonstrated absence of multiple gene clusters, notably a pathogenicity island in the post-op isolate. No differences were found in the fsr-gelE-sprE genes (EF1817-1822) responsible for regulation and production of collagenolytic activity. Analysis of unique genes among the 16A pre-op and post-op isolates revealed the predominance of transporter systems-related genes in the pre-op isolate and phage-related and hydrolytic enzyme-encoding genes in the post-op isolate. Despite genetic differences observed between pre-op and post-op isolates, the precise genetic determinants responsible for their differential expression of collagenolytic activity remains unknown.

59 BASIC BIOLOGICAL SCIENCES↗

Towards Erecting Straighter Lightweight Towers on the Moon Using Deployable Guy Wires

This paper reports our static stability test findings for a simple guy wire system to correct the natural lateral deflections of an 8.5m tall, compact deployable composite tower intended to support exploration of lunar permanently shadowed regions by nearby robotic assets. Deployable composite booms with microgravity flight heritage are currently being investigated at NASA Langley Research Center (LaRC) and Massachusetts Institute of Technology(MIT)’s Space Resources Workshop for their potential to be vertically deployed in the lunar gravity field, in support of NASA’s Artemis campaign. These applications include vertical solar arrays and the provision of elevated lines-of-sight to science or engineering payloads on landers and rovers, in support of nearby or distant crewed or robotic assets exploring scientifically interesting and hard to reach areas. Useful elevated payloads include radio repeaters, remote sensing and imaging, navigation and power beaming systems. However, while these lightweight booms have an excellent height to mass ratio, they typically exhibit slight axial curvature upon deployment resulting in appreciable lateral dead-load deflection of the tip mass relative to the tower base. This static deflection increases with tower height and tip mass, not only constraining the value delivered by the tower but also endangering its integrity. To develop a competitive, lightweight deployable composite boom tower, a capability to correct static deflections during and after deployment may be required. This paper presents a pathfinder deployable guy wire stability system for the MIT / LaRC self-erecting composite boom lunar tower that provides real time measurements, maintains tension passively, and can serve as a reconfigurable platform to test new guy wire components, configurations and control algorithms. Using a validated, calibrated photogrammetry system, the natural lateral deflection of the boom tip relative to the boom base at different deployed heights in Earth’s gravity field was recorded. With real-time tension measurements it was found that guy wires can significantly reduce the tip deflection of a deployable composite boom under dead load. Specifically, we found that (1) control capability is greatest where it is needed most, i.e. for the lever arm closest to being opposite the direction of deflection, and (2) for a tower height of at least 8.5 m and arm length of at least 60 cm, a solution of differential tension in all three arms exists and, in principle, provides sufficient control capability to correct or significantly reduce boom deflections. We also found that natural deflections occur almost entirely out-of-plane of the seams of the boom cross-section, which was expected, and that the natural boom tip lateral deflection under dead load upon deployment was ~5% of boom deployed length, unexpectedly exceeding the manufacturing acceptance specification of 1%.Ongoing and future collaborative work between LaRC and MIT includes the further investigation of the unexpected lateral deflection, testing of alternative guy wire system designs at higher tensions and higher deployed heights, as well as trade studies of costs and benefits of an optimized integrated guywire system compared to other types of static stability solutions.

lunar towers↗

Computations of Wall Distances Based on Differential Equations

The use of differential equations such as Eikonal, Hamilton-Jacobi and Poisson for the economical calculation of the nearest wall distance d, which is needed by some turbulence models, is explored. Modifications that could palliate some turbulence-modeling anomalies are also discussed. Economy is of especial value for deforming/adaptive grid problems. For these, ideally, d is repeatedly computed. It is shown that the Eikonal and Hamilton-Jacobi equations can be easy to implement when written in implicit (or iterated) advection and advection-diffusion equation analogous forms, respectively. These, like the Poisson Laplacian term, are commonly occurring in CFD solvers, allowing the re-use of efficient algorithms and code components. The use of the NASA CFL3D CFD program to solve the implicit Eikonal and Hamilton-Jacobi equations is explored. The re-formulated d equations are easy to implement, and are found to have robust convergence. For accurate Eikonal solutions, upwind metric differences are required. The Poisson approach is also found effective, and easiest to implement. Modified distances are not found to affect global outputs such as lift and drag significantly, at least in common situations such as airfoil flows.

Tucker, Paul G.↗

Physics-informed State-space Neural Networks for transport phenomena

This work introduces Physics -informed State -space neural network Models (PSMs), a novel solution to achieving real-time optimization, flexibility, and fault tolerance in autonomous systems, particularly in transportdominated systems such as chemical, biomedical, and power plants. Traditional data -driven methods fall short due to a lack of physical constraints like mass conservation; PSMs address this issue by training deep neural networks with sensor data and physics -informing using components' Partial Differential Equations (PDEs), resulting in a physics -constrained, end -to -end differentiable forward dynamics model. Further, through two in silico experiments - a heated channel and a cooling system loop - we demonstrate that PSMs offer a more accurate approach than a purely data -driven model. In the former experiment, PSMs demonstrated significantly lower average root -mean -square errors across test datasets compared to a purely data -driven neural network, with reductions of 44 %, 48 %, and 94 % in predicting pressure, velocity, and temperature, respectively. Beyond accuracy, PSMs demonstrate a compelling multitask capability, making them highly versatile. In this work, we showcase two: supervisory control of a nonlinear system through a sequentially updated state -space representation and the proposal of a diagnostic algorithm using residuals from each of the PDEs. The former demonstrates PSMs' ability to handle constant and time -dependent constraints, while the latter illustrates their value in system diagnostics and fault detection.

42 ENGINEERING↗

Measurements of the production cross-section for a Z boson in association with b - or c -jets in proton–proton collisions at $\sqrt{s} = 13$ TeV with the ATLAS detector

This paper presents a measurement of the production cross-section of a Z boson in association with b- or c-jets, in proton–proton collisions at $\sqrt{s} = 13$ TeV with the ATLAS experiment at the Large Hadron Collider using data corresponding to an integrated luminosity of 140 fb –1 . Inclusive and differential cross-sections are measured for events containing a Z boson decaying into electrons or muons and produced in association with at least one b-jet, at least one c-jet, or at least two b-jets with transverse momentum p T > 20 GeV and rapidity |y| < 2.5. Predictions from several Monte Carlo generators based on next-to-leading-order matrix elements interfaced with a parton-shower simulation, with different choices of flavour schemes for initial-state partons, are compared with the measured cross-sections. The results are also compared with novel predictions, based on infrared and collinear safe jet flavour dressing algorithms. Selected Z+≥ 1 c-jet observables, optimized for sensitivity to intrinsic-charm, are compared with benchmark models with different intrinsic-charm fractions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Development of a Convolutional Neural Network Classifier for Data Starved Spectra - 20199

The Institute for Clean Energy Technology (ICET) at Mississippi State University is exploring the utility of machine learning in augmenting its mobile radiation surveying platforms, which are currently being developed as means to survey depleted uranium contaminated areas in support of remediation and decommissioning efforts. Mobile survey platforms provide a means to efficiently scan large areas of interest while reducing human exposure to radiation and other hazards. The survey platforms can also be used for scanning for any gamma emitting isotope in addition to depleted uranium. The spectral data that the platforms collect may be data starved with relatively low counts and poorly defined spectral features depending on the speed of the platforms and scintillation detector selection. Such data-starved spectra are difficult to use for isotope identification, requiring advanced knowledge of the possible radionuclides that could be present and environmental factors that could attenuate signals or introduce background noise. These factors in combination with the volume of survey data increases the time it takes to perform analysis of survey data when the source type is unknown. There are a number of algorithms in the field of machine learning that can be used to classify data that would be challenging and time-consuming for a human to identify. Supervised machine learning algorithms train models based on extensive amounts of human-labeled training data. Once sufficiently trained, these models can be used to quickly make high-fidelity predictions on new data. Convolutional neural networks are machine learning algorithms that excel in learning representations of 'shapes'. They do this by taking numerical input data and convolving them with spatial feature detectors referred to as filters. These filters are incrementally adjusted to reduce the prediction error on the data during the backpropagation step of training. Discussed in this paper is the development of a convolutional neural network classifier (CNNC) that can utilize spectral survey data for source discrimination and isotope identification. Bench-top laboratory experiments data using LaBr{sub 3}(Ce) scintillation detectors were used to train and evaluate the performance of the developed CNNC. The CNNC is capable of discriminating a variety of gamma emitting source types, differentiating different forms of uranium (depleted vs. natural), and estimating the amount of uranium for a known geometry. The discussed CNNC may be useful in scenarios where survey systems are deployed in situations where hazardous radioactive material maybe present, but the type is unknown. When used in remediation applications the CNNC can be used to screen-out false positives, helping reduce remediation costs. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

Nonlinear multiobjective and dynamic real-time predictive optimization for optimal operation of baseload power plants under variable renewable energy

Considering the increase of disruptive variable renewable energy penetration into the power grid, this article focuses on the investigation of a multiobjective and dynamic real-time optimization framework to address the cycling of large-scale power plants under renewable penetration. In this framework, a parallelized particle swarm optimization step is first performed to generate feasible initial points. Then, a multiobjective and dynamic real-time optimization formulation generates optimal trajectories. Further, the benefit of predictive capability is investigated for the dynamic component, which introduces the novel nonlinear multiobjective and dynamic real-time predictive optimization approach. Two multiobjective formulations to obtain Pareto front optimal in real time are explored: the modified Tchebycheff-based weighted metric and ϵ-constraint methods. Economic and environmental objectives are considered in this study. A novel topical discussion on the intersection of dynamic real-time optimization with model predictive control is also presented. The developed framework is successfully applied to a baseload coal-fired power plant with postcombustion CO 2 capture. Results indicate that the approach can be deployed for a large-scale system if automatic differentiation, model reduction, and parallelization are adopted to improve computational tractability, with computational improvement up to 120-folds after performing these steps. Finally, market and carbon policies showed an impact on the optimal compromise between the objectives with an additional 63 ton of CO 2 captured under favorable market conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Machine learning models for segmentation and classification of cyanobacterial cells

Abstract Timelapse microscopy has recently been employed to study the metabolism and physiology of cyanobacteria at the single-cell level. However, the identification of individual cells in brightfield images remains a significant challenge. Traditional intensity-based segmentation algorithms perform poorly when identifying individual cells in dense colonies due to a lack of contrast between neighboring cells. Here, we describe a newly developed software package called Cypose which uses machine learning (ML) models to solve two specific tasks: segmentation of individual cyanobacterial cells, and classification of cellular phenotypes. The segmentation models are based on the Cellpose framework, while classification is performed using a convolutional neural network named Cyclass. To our knowledge, these are the first developed ML-based models for cyanobacteria segmentation and classification. When compared to other methods, our segmentation models showed improved performance and were able to segment cells with varied morphological phenotypes, as well as differentiate between live and lysed cells. We also found that our models were robust to imaging artifacts, such as dust and cell debris. Additionally, the classification model was able to identify different cellular phenotypes using only images as input. Together, these models improve cell segmentation accuracy and enable high-throughput analysis of dense cyanobacterial colonies and filamentous cyanobacteria.

Huffine, Clair A.↗

Hierarchical Gaussian Random Field Sampling for Multilevel Markov Chain Monte Carlo: Coupling Stochastic Partial Differential Equation and the Karhunen–Loève Decomposition

This work introduces structure preserving hierarchical decompositions for sampling Gaussian random fields (GRFs) within the context of multilevel Bayesian inference in high-dimensional space. Existing scalable hierarchical sampling methods, such as those based on stochastic partial differential equations (SPDEs), often reduce the dimensionality of the sample space at the cost of accuracy of inference. Other approaches, such that those based on Karhunen-Loève (KL) expansions, offer sample space dimensionality reduction but sacrifice GRF representation accuracy and ergodicity of the Markov chain Monte Carlo (MCMC) sampler and are computationally expensive for high-dimensional problems. The proposed method integrates the dimensionality reduction capabilities of KL expansions with the scalability of SPDE-based sampling, thereby providing a robust, unified framework for high-dimensional uncertainty quantification (UQ) that is scalable and accurate, preserves ergodicity, and offers dimensionality reduction of the sample space. The hierarchy in our multilevel algorithm is derived from the geometric multigrid hierarchy. By constructing a hierarchical decomposition that maintains the covariance structure across the levels in the hierarchy, the approach enables efficient coarse-to-fine sampling while ensuring that all samples are drawn from the desired distribution. The effectiveness of the proposed method is demonstrated on a benchmark subsurface flow problem, demonstrating its effectiveness in improving computational efficiency and statistical accuracy. Furthermore, our proposed technique is more efficient and accurate and displays better convergence properties than existing methods for high-dimensional Bayesian inference problems.

Gaussian random fields↗