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Robert Scheichl

Publications and source records attributed to Robert Scheichl.

At least 19 recordsLinked to original sources

Fast-Mixing Markov Chains without Gradients

Most approaches for accelerating Markov chain mixing either rely on incorporating expensive geometric information in the proposals, or reduce the per-step cost of sampling via surrogate densities. We propose a localisation principle that allows a surrogate-based Metropolis-Hastings proposal to exploit gradient-level geometric information of the target density, without evaluating either the target gradient or the surrogate gradient. The construction relies on regularisation and tempering of the proposal measure. We show that the expected proposal displacement coincides with the Langevin drift up to controlled error. The resulting framework, Delayed Acceptance with Regularisation and Tempering (DART), achieves an $O(\kappa \max\{\kappa, d\})$ mixing time from warm start for strongly log-concave targets with condition number $\kappa$ in $d$ dimensions. This matches the known $O(\kappa d)$ rate for MALA when $d \ge \kappa$, and scales as $O(\kappa^2)$, independent of dimension, otherwise. This is, to our knowledge, the first mixing time guarantee for a surrogate-transition-based MCMC method. We demonstrate DART on a hierarchical spatial generalised linear mixed model. In this setting, the Dirichlet-Neumann averaging parametrisation, originally introduced for the efficient simulation of Gaussian processes, is repurposed to supply the surrogate, and its linear memory and log-linear arithmetic scaling in the number of observation sites carry over to inference.

math.ST

Robust spectral preconditioning for high-P\'{e}clet number convection-diffusion

We introduce a two-level hybrid restricted additive Schwarz (RAS) preconditioner for heterogeneous steady-state convection-diffusion equations at high P\'{e}clet numbers. Our construction builds on the multiscale spectral generalized finite element method (MS-GFEM), wherein the coarse space is spanned by locally optimal basis functions obtained from local generalized eigenproblems on operator-harmonic spaces. Extending the theory of Ma (2025) to convection-diffusion problems in conservation form, we establish exponential convergence of the MS-GFEM approximation with respect to the dimension of the local approximation space. Rewriting MS-GFEM as a RAS-type iteration, we show for coercive problems that this exponential convergence property is inherited by the RAS-type iterative method (at least in the continuous setting). Employed as a preconditioner within the generalized minimal residual method (GMRES), the resulting method requires only a few iterations for high accuracy even with low-dimensional coarse spaces. Through extensive numerical experiments on problems with high-contrast diffusion and non-divergence-free, rotating velocity fields, we demonstrate robustness with respect to the grid P\'{e}clet number and the number of subdomains (tested up to $10^5$ subdomains), while coarse-space dimensions remain small as grid P\'{e}clet numbers increase. By adapting the coarse space and oversampling size, we are able to achieve arbitrarily fast convergence of preconditioned GMRES. As an extension, for which we do not have theory yet, we show effectiveness of the method even for indefinite problems and in the vanishing-diffusion limit.

math.NA

Optimal Spectral Approximation in the Overlaps for Generalized Finite Element Methods

In this paper, we study a generalized finite element method for solving second-order elliptic partial differential equations with rough coefficients. The method uses local approximation spaces computed by solving eigenvalue problems on rings around the boundary of local subdomains. Compared to the corresponding method that solves eigenvalue problems on the whole subdomains, the problem size and the bandwidth of the resulting system matrices are substantially reduced, resulting in faster spectral computations. We prove a nearly exponential a priori decay result for the local approximation errors of the proposed method, which implies the nearly exponential decay of the overall approximation error of the method. The proposed method can also be used as a preconditioner, and only a slight adaptation of our theory is necessary to prove the optimal convergence of the preconditioned iteration. Numerical experiments are presented to support the effectiveness of the proposed method and to investigate its coefficient robustness.

math.NA

A Budgeted Multi-Level Monte Carlo Method for Full Field Estimates of Multi-PDE Problems

We present a high-performance budgeted multi-level Monte Carlo method for estimates on the entire spatial domain of multi-PDE problems with random input data. The method is designed to operate optimally within memory and CPU-time constraints and eliminates the need for a priori knowledge of the problem's regularity and the algorithm's potential memory demand. To achieve this, we build on the budgeted multi-level Monte Carlo framework and enhance it with a sparse multi-index update algorithm operating on a dynamically assembled parallel data structure to enable estimates of the full field solution. We demonstrate numerically and provide mathematical proof that this update algorithm allows computing the full spatial domain estimates at the same CPU-time cost as a single quantity of interest, and that the maximum memory usage is similar to the memory demands of the deterministic formulation of the problem despite solving the stochastic formulation in parallel. We apply the method to a sequence of interlinked PDE problems, ranging from a stochastic partial differential equation for sampling random fields that serve as the diffusion coefficient in an elliptic subsurface flow problem, to a hyperbolic PDE describing mass transport in the resulting flux field.

math.NA

Statistical parameter identification of mixed-mode patterns from a single experimental snapshot

Parameter identification in pattern formation models from a single experimental snapshot is challenging, as traditional methods often require knowledge of initial conditions or transient dynamics -- data that are frequently unavailable in experimental settings. In this study, we extend the recently developed statistical approach, Correlation Integral Likelihood (CIL) method to enable robust parameter identification from a single snapshot of an experimental pattern. Using the chlorite-iodite-malonic acid (CIMA) reaction -- a well-studied system that produces Turing patterns -- as a test case, we address key experimental challenges such as measurement noise, model-data discrepancies, and the presence of mixed-mode patterns, where different spatial structures (e.g., coexisting stripes and dots) emerge under the same conditions. Numerical experiments demonstrate that our method accurately estimates model parameters, even with incomplete or noisy data. This approach lays the groundwork for future applications in developmental biology, chemical reaction modelling, and other systems with heterogeneous output.

math.AP

Exploiting Inexact Computations in Multilevel Monte Carlo and Other Sampling Methods

Multilevel sampling methods, such as multilevel and multifidelity Monte Carlo, multilevel stochastic collocation, or delayed acceptance Markov chain Monte Carlo, have become standard uncertainty quantification (UQ) tools for a wide class of forward and inverse problems. The underlying idea is to achieve faster convergence by leveraging a hierarchy of models, such as partial differential equation (PDE) or stochastic differential equation (SDE) discretisations with increasing accuracy. By optimally redistributing work among the levels, multilevel methods can achieve significant performance improvement compared to single level methods working with one high-fidelity model. Intuitively, approximate solutions on coarser levels can tolerate large computational error without affecting the overall accuracy. We show how this can be used in high-performance computing applications to obtain a significant performance gain. As a use case, we analyse the computational error in the standard multilevel Monte Carlo method and formulate an adaptive algorithm which determines a minimum required computational accuracy on each level of discretisation. We show two examples of how the inexactness can be converted into actual gains using an elliptic PDE with lognormal random coefficients. Using a low precision sparse direct solver combined with iterative refinement results in a simulated gain in memory references of up to $3.5\times$ compared to the reference double precision solver; while using a MINRES iterative solver, a practical speedup of up to $1.5\times$ in terms of FLOPs is achieved. These results provide a step in the direction of energy-aware scientific computing, with significant potential for energy savings.

math.NA

Subspace accelerated measure transport methods for fast and scalable sequential experimental design, with application to photoacoustic imaging

We propose a novel approach for sequential optimal experimental design (sOED) for Bayesian inverse problems involving expensive models with high-dimensional unknown parameters. This work focuses on designs that maximize the expected information gain (EIG) from prior to posterior, a task that is computationally very challenging in non-Gaussian settings. This challenge is amplified in sOED, as the incremental expected information gain (iEIG) must be repeatedly approximated across distinct stages, with both prior and posterior distributions being intractable. To address this, we derive a general-purpose, derivative-based upper bound for the iEIG, which not only guides design placement but also enables the construction of projectors onto likelihood-informed subspaces, facilitating parameter dimension reduction. By combining this approach with conditional measure transport maps for the sequence of posteriors, we develop a unified sOED and amortized inference framework scalable to high- and infinite-dimensional problems. Numerical experiments for two inverse problems governed by partial differential equations (PDEs) demonstrate the effectiveness of designs by maximizing the proposed bound.

math.OC

Dirichlet-Neumann Averaging: The DNA of Efficient Gaussian Process Simulation

Gaussian processes (GPs) and Gaussian random fields (GRFs) are essential for modelling spatially varying stochastic phenomena. Yet, the efficient generation of corresponding realisations on high-resolution grids remains challenging, particularly when a large number of realisations are required. This paper presents two novel contributions. First, we propose a new methodology based on Dirichlet-Neumann averaging (DNA) to generate GPs and GRFs with isotropic covariance on regularly spaced grids. The combination of discrete cosine and sine transforms in the DNA sampling approach allows for rapid evaluations without the need for modification or padding of the desired covariance function. While this introduces an error in the covariance, our numerical experiments show that this error is negligible for most relevant applications, representing a trade-off between efficiency and precision. We provide explicit error estimates for Mat\'ern covariances. The second contribution links our new methodology to the stochastic partial differential equation (SPDE) approach for sampling GRFs. We demonstrate that the concepts developed in our methodology can also guide the selection of boundary conditions in the SPDE framework. We prove that averaging specific GRFs sampled via the SPDE approach yields genuinely isotropic realisations without domain extension, with the error bounds established in the first part remaining valid.

stat.CO

Two-level Restricted Additive Schwarz preconditioner based on Multiscale Spectral Generalized FEM for Heterogeneous Helmholtz Problems

We present and analyze a two-level restricted additive Schwarz (RAS) preconditioner for heterogeneous Helmholtz problems, based on a multiscale spectral generalized finite element method (MS-GFEM) proposed in [C. Ma, C. Alber, and R. Scheichl, SIAM. J. Numer. Anal., 61 (2023), pp. 1546--1584]. The preconditioner uses local solves with impedance boundary conditions, and a global coarse solve based on the MS-GFEM approximation space constructed from local eigenproblems. It is derived by first formulating MS-GFEM as a Richardson iterative method, and without using an oversampling technique, reduces to the preconditioner recently proposed and analyzed in [Q. Hu and Z.Li, arXiv 2402.06905]. We prove that both the Richardson iterative method and the preconditioner used within GMRES converge at a rate of $\Lambda$ under some reasonable conditions, where $\Lambda$ denotes the error of the underlying MS-GFEM \rs{approximation}. Notably, the convergence proof of GMRES does not rely on the `Elman theory'. An exponential convergence property of MS-GFEM, resulting from oversampling, ensures that only a few iterations are needed for convergence with a small coarse space. Moreover, the convergence rate $\Lambda$ is not only independent of the fine-mesh size $h$ and the number of subdomains, but decays with increasing wavenumber $k$. In particular, in the constant-coefficient case, with $h\sim k^{-1-\gamma}$ for some $\gamma\in (0,1]$, it holds that $\Lambda \sim k^{-1+\frac{\gamma}{2}}$. We present extensive numerical experiments to illustrate the performance of the preconditioner, including 2D and 3D benchmark geophysics tests, and a high-contrast coefficient example arising in applications.

math.NA

Fast-convergent two-level restricted additive Schwarz methods based on optimal local approximation spaces

This paper proposes a two-level restricted additive Schwarz (RAS) method for multiscale PDEs, built on top of a multiscale spectral generalized finite element method (MS-GFEM). The method uses coarse spaces constructed from optimal local approximation spaces, which are based on local eigenproblems posed on (discrete) harmonic spaces. We rigorously prove that the method, used as an iterative solver or as a preconditioner for GMRES, converges at a rate of $\Lambda$, where $\Lambda$ represents the error of the underlying MS-GFEM. The exponential convergence property of MS-GFEM, which is indepdendent of the fine mesh size $h$ even for highly oscillatory and high contrast coefficients, thus guarantees convergence in a few iterations with a small coarse space. We develop the theory in an abstract framework, and demonstrate its generality by applying it to various elliptic problems with highly heterogeneous coefficients, including $H({\rm curl})$ elliptic problems. The performance of the proposed method is systematically evaluated and illustrated via applications to two and three dimensional heterogeneous PDEs, including challenging elasticity problems in realistic composite aero-structures.

math.NA

Multigrid Monte Carlo Revisited: Theory and Bayesian Inference

Gaussian random fields play an important role in many areas of science and engineering. In practice, they are often simulated by sampling from a high-dimensional multivariate normal distribution, which arises from the discretisation of a suitable precision operator. Existing methods such as Cholesky factorization and Gibbs sampling become prohibitively expensive on fine meshes due to their high computational cost. In this work, we revisit the Multigrid Monte Carlo (MGMC) algorithm developed by Goodman & Sokal (Physical Review D 40.6, 1989) in the quantum physics context. While the authors of this paper conclude that MGMC does not overcome critical slowing down in simulations of field theories near phase transitions, we demonstrate here that it has the potential to significantly accelerate sampling in spatial statistics. The class of Gaussian Random Fields we consider includes those with Mat\'{e}rn covariance, but is more general in that it also allows for non-stationary covariance functions. To show that MGMC can overcome the limitation of existing methods, we establish a grid-size-independent convergence theory based on the link between linear solvers and samplers for multivariate normal distributions, drawing on standard multigrid convergence arguments. We then apply this theory to linear Bayesian inverse problems. This application is achieved by extending the standard multigrid theory to operators with a low-rank perturbation. Moreover, we develop a novel bespoke random smoother which takes care of the low-rank updates that arise in constructing posterior moments. In particular, we prove that Multigrid Monte Carlo is algorithmically optimal in the limit of the grid-size going to zero. Numerical results support our theory, demonstrating that Multigrid Monte Carlo can be significantly more efficient than alternative methods when applied in a Bayesian setting.

math.NA

A Mixed Multiscale Spectral Generalized Finite Element Method

We present a multiscale mixed finite element method for solving second order elliptic equations with general $L^{\infty}$-coefficients arising from flow in highly heterogeneous porous media. Our approach is based on a multiscale spectral generalized finite element method (MS-GFEM) and exploits the superior local mass conservation properties of mixed finite elements. Following the MS-GFEM framework, optimal local approximation spaces are built for the velocity field by solving local eigenvalue problems over generalized harmonic spaces. The resulting global velocity space is then enriched suitably to ensure inf-sup stability. We develop the mixed MS-GFEM for both continuous and discrete formulations, with Raviart-Thomas based mixed finite elements underlying the discrete method. Exponential convergence with respect to local degrees of freedom is proven at both the continuous and discrete levels. Numerical results are presented to support the theory and to validate the proposed method.

math.NA

Democratizing Uncertainty Quantification

Uncertainty Quantification (UQ) is vital to safety-critical model-based analyses, but the widespread adoption of sophisticated UQ methods is limited by technical complexity. In this paper, we introduce UM-Bridge (the UQ and Modeling Bridge), a high-level abstraction and software protocol that facilitates universal interoperability of UQ software with simulation codes. It breaks down the technical complexity of advanced UQ applications and enables separation of concerns between experts. UM-Bridge democratizes UQ by allowing effective interdisciplinary collaboration, accelerating the development of advanced UQ methods, and making it easy to perform UQ analyses from prototype to High Performance Computing (HPC) scale. In addition, we present a library of ready-to-run UQ benchmark problems, all easily accessible through UM-Bridge. These benchmarks support UQ methodology research, enabling reproducible performance comparisons. We demonstrate UM-Bridge with several scientific applications, harnessing HPC resources even using UQ codes not designed with HPC support.

cs.MS

Tractable Optimal Experimental Design using Transport Maps

We present a flexible method for computing Bayesian optimal experimental designs (BOEDs) for inverse problems with intractable posteriors. The approach is applicable to a wide range of BOED problems and can accommodate various optimality criteria, prior distributions and noise models. The key to our approach is the construction of a transport-map-based surrogate to the joint probability law of the design, observational and inference random variables. This order-preserving transport map is constructed using tensor trains and can be used to efficiently sample from (and evaluate approximate densities of) conditional distributions that are required in the evaluation of many commonly-used optimality criteria. The algorithm is also extended to sequential data acquisition problems, where experiments can be performed in sequence to update the state of knowledge about the unknown parameters. The sequential BOED problem is made computationally feasible by preconditioning the approximation of the joint density at the current stage using transport maps constructed at previous stages. The flexibility of our approach in finding optimal designs is illustrated with some numerical examples inspired by disease modeling and the reconstruction of subsurface structures in aquifers.

stat.CO

A complex-projected Rayleigh quotient iteration for targeting interior eigenvalues

We introduce a new Projected Rayleigh Quotient Iteration aimed at improving the convergence behaviour of classic Rayleigh Quotient iteration (RQI) by incorporating approximate information about the target eigenvector at each step. While classic RQI exhibits local cubic convergence for Hermitian matrices, its global behaviour can be unpredictable, whereby it may converge to an eigenvalue far away from the target, even when started with accurate initial conditions. This problem is exacerbated when the eigenvalues are closely spaced. The key idea of the new algorithm is at each step to add a complex-valued projection to the original matrix (that depends on the current eigenvector approximation), such that the unwanted eigenvalues are lifted into the complex plane while the target stays close to the real line, thereby increasing the spacing between the target eigenvalue and the rest of the spectrum. Making better use of the eigenvector approximation leads to more robust convergence behaviour and the new method converges reliably to the correct target eigenpair for a significantly wider range of initial vectors than does classic RQI. We prove that the method converges locally cubically and we present several numerical examples demonstrating the improved global convergence behaviour. In particular, we apply it to compute eigenvalues in a band-gap spectrum of a Sturm-Liouville operator used to model photonic crystal fibres, where the target and unwanted eigenvalues are closely spaced. The examples show that the new method converges to the desired eigenpair even when the eigenvalue spacing is very small, often succeeding when classic RQI fails.

math.NA

Improving Met Office Weather and Climate Forecasts with Bespoke Multigrid Solvers

At the heart of the Met Office climate and weather forecasting capabilities lies a sophisticated numerical model which solves the equations of large-scale atmospheric flow. Since this model uses semi-implicit time-stepping, it requires the repeated solution of a large sparse system of linear equations with hundreds of millions of unknowns. This is one of the computational bottlenecks of operational forecasts and efficient numerical algorithms are crucial to ensure optimal performance. We developed and implemented a bespoke multigrid solver to address this challenge. Our solver reduces the time for solving the linear system by a factor two, compared to the previously used BiCGStab method. This leads to significant improvements of overall model performance: global forecasts can be produced 10%-15% faster. Multigrid also avoids stagnating convergence of the iterative scheme in single precision. By allowing better utilisation of computational resources, our work has led to estimated annual cost savings of GBP 300k for the Met Office.

physics.comp-ph

Lowering the Entry Bar to HPC-Scale Uncertainty Quantification

Treating uncertainties in models is essential in many fields of science and engineering. Uncertainty quantification (UQ) on complex and computationally costly numerical models necessitates a combination of efficient model solvers, advanced UQ methods and HPC-scale resources. The resulting technical complexities as well as lack of separation of concerns between UQ and model experts is holding back many interesting UQ applications. The aim of this paper is to close the gap between advanced UQ methods and advanced models by removing the hurdle of complex software stack integration, which in turn will offer a straightforward way to scale even prototype-grade UQ applications to high-performance resources. We achieve this goal by introducing a parallel software architecture based on UM-Bridge, a universal interface for linking UQ and models. We present three realistic applications from different areas of science and engineering, scaling from single machines to large clusters on the Google Cloud Platform.

cs.DC

Multilevel Monte Carlo methods for stochastic convection-diffusion eigenvalue problems

We develop new multilevel Monte Carlo (MLMC) methods to estimate the expectation of the smallest eigenvalue of a stochastic convection-diffusion operator with random coefficients. The MLMC method is based on a sequence of finite element (FE) discretizations of the eigenvalue problem on a hierarchy of increasingly finer meshes. For the discretized, algebraic eigenproblems we use both the Rayleigh quotient (RQ) iteration and implicitly restarted Arnoldi (IRA), providing an analysis of the cost in each case. By studying the variance on each level and adapting classical FE error bounds to the stochastic setting, we are able to bound the total error of our MLMC estimator and provide a complexity analysis. As expected, the complexity bound for our MLMC estimator is superior to plain Monte Carlo. To improve the efficiency of the MLMC further, we exploit the hierarchy of meshes and use coarser approximations as starting values for the eigensolvers on finer ones. To improve the stability of the MLMC method for convection-dominated problems, we employ two additional strategies. First, we consider the streamline upwind Petrov--Galerkin formulation of the discrete eigenvalue problem, which allows us to start the MLMC method on coarser meshes than is possible with standard FEs. Second, we apply a homotopy method to add stability to the eigensolver for each sample. Finally, we present a multilevel quasi-Monte Carlo method that replaces Monte Carlo with a quasi-Monte Carlo (QMC) rule on each level. Due to the faster convergence of QMC, this improves the overall complexity. We provide detailed numerical results comparing our different strategies to demonstrate the practical feasibility of the MLMC method in different use cases. The results support our complexity analysis and further demonstrate the superiority over plain Monte Carlo in all cases.

math.NA