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Understanding the precise interaction mechanisms between quantum systems and their environment is crucial for advancing stable quantum technologies, designing reliable experimental frameworks, and building accurate models of real-world phenomena. However, simulating open quantum systems, which feature complex non-unitary dynamics, poses significant computational challenges that require innovative methods to overcome. In this work, we introduce the tensor jump method (TJM), a scalable, embarrassingly parallel algorithm for stochastically simulating large-scale open quantum systems, specifically Markovian dynamics captured by Lindbladians. This method is built on three core principles where, in particular, we extend the Monte Carlo wave function (MCWF) method to matrix product states, use a dynamic time-dependent variational principle (TDVP) to significantly reduce errors during time evolution, and introduce what we call a sampling MPS to drastically reduce the dependence on the simulation's time step size. We demonstrate that this method scales more effectively than previous methods and ensures convergence to the Lindbladian solution independent of system size, which we show both rigorously and numerically. Finally, we provide evidence of its utility by simulating Lindbladian dynamics of XXX Heisenberg models up to a thousand spins using a consumer-grade CPU. This work represents a significant step forward in the simulation of large-scale open quantum systems, with the potential to enable discoveries across various domains of quantum physics, particularly those where the environment plays a fundamental role, and to both dequantize and facilitate the development of more stable quantum hardware., Comment: 24 pages, 13 figures, 1 table (includes Methods and Appendix)

Our method proposes the efficient generation of samples from an unnormalized Boltzmann density by solving the underlying continuity equation in the low-rank tensor train (TT) format. It is based on the annealing path commonly used in MCMC literature, which is given by the linear interpolation in the space of energies. Inspired by Sequential Monte Carlo, we alternate between deterministic time steps from the TT representation of the flow field and stochastic steps, which include Langevin and resampling steps. These adjust the relative weights of the different modes of the target distribution and anneal to the correct path distribution. We showcase the efficiency of our method on multiple numerical examples.

The possibility of using the Eulerian discretization for the problem of modelling high-dimensional distributions and sampling, is studied. The problem is posed as a minimization problem over the space of probability measures with respect to the Wasserstein distance and solved with entropy-regularized JKO scheme. Each proximal step can be formulated as a fixed-point equation and solved with accelerated methods, such as Anderson's. The usage of low-rank Tensor Train format allows to overcome the \emph{curse of dimensionality}, i.e. the exponential growth of degrees of freedom with dimension, inherent to Eulerian approaches. The resulting method requires only pointwise computations of the unnormalized posterior and is, in particular, gradient-free. Fixed Eulerian grid allows to employ a caching strategy, significally reducing the expensive evaluations of the posterior. When the Eulerian model of the target distribution is fitted, the passage back to the Lagrangian perspective can also be made, allowing to approximately sample from it. We test our method both for synthetic target distributions and particular Bayesian inverse problems and report comparable or better performance than the baseline Metropolis-Hastings MCMC with same amount of resources. Finally, the fitted model can be modified to facilitate the solution of certain associated problems, which we demonstrate by fitting an importance distribution for a particular quantity of interest.

A neural network architecture is presented that exploits the multilevel properties of high-dimensional parameter-dependent partial differential equations, enabling an efficient approximation of parameter-to-solution maps, rivaling best-in-class methods such as low-rank tensor regression in terms of accuracy and complexity. The neural network is trained with data on adaptively refined finite element meshes, thus reducing data complexity significantly. Error control is achieved by using a reliable finite element a posteriori error estimator, which is also provided as input to the neural network. The proposed U-Net architecture with CNN layers mimics a classical finite element multigrid algorithm. It can be shown that the CNN efficiently approximates all operations required by the solver, including the evaluation of the residual-based error estimator. In the CNN, a culling mask set-up according to the local corrections due to refinement on each mesh level reduces the overall complexity, allowing the network optimization with localized fine-scale finite element data. A complete convergence and complexity analysis is carried out for the adaptive multilevel scheme, which differs in several aspects from previous non-adaptive multilevel CNN. Moreover, numerical experiments with common benchmark problems from Uncertainty Quantification illustrate the practical performance of the architecture.

The subject of this work is an adaptive stochastic Galerkin finite element method for parametric or random elliptic partial differential equations, which generates sparse product polynomial expansions with respect to the parametric variables of solutions. For the corresponding spatial approximations, an independently refined finite element mesh is used for each polynomial coefficient. The method relies on multilevel expansions of input random fields and achieves error reduction with uniform rate. In particular, the saturation property for the refinement process is ensured by the algorithm. The results are illustrated by numerical experiments, including cases with random fields of low regularity., Comment: 24 pages, 4 figures

To solve high-dimensional parameter-dependent partial differential equations (pPDEs), a neural network architecture is presented. It is constructed to map parameters of the model data to corresponding finite element solutions. To improve training efficiency and to enable control of the approximation error, the network mimics an adaptive finite element method (AFEM). It outputs a coarse grid solution and a series of corrections as produced in an AFEM, allowing a tracking of the error decay over successive layers of the network. The observed errors are measured by a reliable residual based a posteriori error estimator, enabling the reduction to only few parameters for the approximation in the output of the network. This leads to a problem adapted representation of the solution on locally refined grids. Furthermore, each solution of the AFEM is discretized in a hierarchical basis. For the architecture, convolutional neural networks (CNNs) are chosen. The hierarchical basis then allows to handle sparse images for finely discretized meshes. Additionally, as corrections on finer levels decrease in amplitude, i.e., importance for the overall approximation, the accuracy of the network approximation is allowed to decrease successively. This can either be incorporated in the number of generated high fidelity samples used for training or the size of the network components responsible for the fine grid outputs. The architecture is described and preliminary numerical examples are presented.

Sampling from probability densities is a common challenge in fields such as Uncertainty Quantification (UQ) and Generative Modelling (GM). In GM in particular, the use of reverse-time diffusion processes depending on the log-densities of Ornstein-Uhlenbeck forward processes are a popular sampling tool. In Berner et al. [2022] the authors point out that these log-densities can be obtained by solution of a \textit{Hamilton-Jacobi-Bellman} (HJB) equation known from stochastic optimal control. While this HJB equation is usually treated with indirect methods such as policy iteration and unsupervised training of black-box architectures like Neural Networks, we propose instead to solve the HJB equation by direct time integration, using compressed polynomials represented in the Tensor Train (TT) format for spatial discretization. Crucially, this method is sample-free, agnostic to normalization constants and can avoid the curse of dimensionality due to the TT compression. We provide a complete derivation of the HJB equation's action on Tensor Train polynomials and demonstrate the performance of the proposed time-step-, rank- and degree-adaptive integration method on a nonlinear sampling task in 20 dimensions.

A novel approach to approximate solutions of Stochastic Differential Equations (SDEs) by Deep Neural Networks is derived and analysed. The architecture is inspired by the notion of Deep Operator Networks (DeepONets), which is based on operator learning in function spaces in terms of a reduced basis also represented in the network. In our setting, we make use of a polynomial chaos expansion (PCE) of stochastic processes and call the corresponding architecture SDEONet. The PCE has been used extensively in the area of uncertainty quantification (UQ) with parametric partial differential equations. This however is not the case with SDE, where classical sampling methods dominate and functional approaches are seen rarely. A main challenge with truncated PCEs occurs due to the drastic growth of the number of components with respect to the maximum polynomial degree and the number of basis elements. The proposed SDEONet architecture aims to alleviate the issue of exponential complexity by learning an optimal sparse truncation of the Wiener chaos expansion. A complete convergence and complexity analysis is presented, making use of recent Neural Network approximation results. Numerical experiments illustrate the promising performance of the suggested approach in 1D and higher dimensions.

We sample from a given target distribution by constructing a neural network which maps samples from a simple reference, e.g. the standard normal distribution, to samples from the target. To that end, we propose using a neural network architecture inspired by the Langevin Monte Carlo (LMC) algorithm. Based on LMC perturbation results, we show approximation rates of the proposed architecture for smooth, log-concave target distributions measured in the Wasserstein-$2$ distance. The analysis heavily relies on the notion of sub-Gaussianity of the intermediate measures of the perturbed LMC process. In particular, we derive bounds on the growth of the intermediate variance proxies under different assumptions on the perturbations. Moreover, we propose an architecture similar to deep residual neural networks and derive expressivity results for approximating the sample to target distribution map.

Approximation of high-dimensional functions is a problem in many scientific fields that is only feasible if advantageous structural properties, such as sparsity in a given basis, can be exploited. A relevant tool for analysing sparse approximations is Stechkin's lemma. In its standard form, however, this lemma does not allow to explain convergence rates for a wide range of relevant function classes. This work presents a new weighted version of Stechkin's lemma that improves the best $n$-term rates for weighted $\ell^p$-spaces and associated function classes such as Sobolev or Besov spaces. For the class of holomorphic functions, which occur as solutions of common high-dimensional parameter-dependent PDEs, we recover exponential rates that are not directly obtainable with Stechkin's lemma. Since weighted $\ell^p$-summability induces weighted sparsity, compressed sensing algorithms can be used to approximate the associated functions. To break the curse of dimensionality, which these algorithms suffer, we recall that sparse approximations can be encoded efficiently using tensor networks with sparse component tensors. We also demonstrate that weighted $\ell^p$-summability induces low ranks, which motivates a second tensor train format with low ranks and a single weighted sparse core. We present new alternating algorithms for best $n$-term approximation in both formats. To analyse the sample complexity for the new model classes, we derive a novel result of independent interest that allows the transfer of the restricted isometry property from one set to another sufficiently close set. Although they lead up to the analysis of our final model class, our contributions on weighted Stechkin and the restricted isometry property are of independent interest and can be read independently., Comment: 39 pages, 5 figures

We combine concepts from multilevel solvers for partial differential equations (PDEs) with neural network based deep learning and propose a new methodology for the efficient numerical solution of high-dimensional parametric PDEs. An in-depth theoretical analysis shows that the proposed architecture is able to approximate multigrid V-cycles to arbitrary precision with the number of weights only depending logarithmically on the resolution of the finest mesh. As a consequence, approximation bounds for the solution of parametric PDEs by neural networks that are independent on the (stochastic) parameter dimension can be derived. The performance of the proposed method is illustrated on high-dimensional parametric linear elliptic PDEs that are common benchmark problems in uncertainty quantification. We find substantial improvements over state-of-the-art deep learning-based solvers. As particularly challenging examples, random conductivity with high-dimensional non-affine Gaussian fields in 100 parameter dimensions and a random cookie problem are examined. Due to the multilevel structure of our method, the amount of training samples can be reduced on finer levels, hence significantly lowering the generation time for training data and the training time of our method., Comment: 42 pages, 5 figures, 5 tables

Numerically solving high-dimensional random parametric PDEs poses a challenging computational problem. It is well-known that numerical methods can greatly benefit from adaptive refinement algorithms, in particular when functional approximations in polynomials are computed as in stochastic Galerkin finite element methods. This work investigates a residual based adaptive algorithm, akin to classical adaptive FEM, used to approximate the solution of the stationary diffusion equation with lognormal coefficients, i.e. with a non-affine parameter dependence of the data. It is known that the refinement procedure is reliable but the theoretical convergence of the scheme for this class of unbounded coefficients remains a challenging open question. This paper advances the theoretical state-of-the-art by providing a quasi-error reduction result for the adaptive solution of the lognormal stationary diffusion problem. The presented analysis generalizes previous results in that guaranteed convergence for uniformly bounded coefficients follows directly as a corollary. Moreover, it highlights the fundamental challenges with unbounded coefficients that cannot be overcome with common techniques. A computational benchmark example illustrates the main theoretical statement.

Ensemble methods have become ubiquitous for the solution of Bayesian inference problems. State-of-the-art Langevin samplers such as the Ensemble Kalman Sampler (EKS), Affine Invariant Langevin Dynamics (ALDI) or its extension using weighted covariance estimates rely on successive evaluations of the forward model or its gradient. A main drawback of these methods hence is their vast number of required forward calls as well as their possible lack of convergence in the case of more involved posterior measures such as multimodal distributions. The goal of this paper is to address these challenges to some extend. First, several possible adaptive ensemble enrichment strategies that successively enlarge the number of particles in the underlying Langevin dynamics are discusses that in turn lead to a significant reduction of the total number of forward calls. Second, analytical consistency guarantees of the ensemble enrichment method are provided for linear forward models. Third, to address more involved target distributions, the method is extended by applying adapted Langevin dynamics based on a homotopy formalism for which convergence is proved. Finally, numerical investigations of several benchmark problems illustrates the possible gain of the proposed method, comparing it to state-of-the-art Langevin samplers.

A new Wasserstein multi-element polynomial chaos expansion (WPCE) is proposed, which is inspired by recent advances in computational optimal transport for estimating Wasserstein distances. The developed method combines unsupervised learning with the explicit functional representation of a random vector $Y$. Its training only relies on a finite set of samples from an unknown distribution, which is used to minimize a regularized empirical Wasserstein metric known as debiased Sinkhorn divergence. An interesting application that motivates the approach comes from the numerical upscaling of non-periodic random fields defined on a micro-scale. The WPCE can encode higher order stochastic information about the effective material behavior in contrast to the constant characterization with stochastic homogenization. A striking feature of the new method is the generalization of common diffeomorphic transport maps to the case of discontinuous and non-injective model classes $\mathcal{M}$ with possibly different input and output dimension. It computes a (functional) relation $Y=\mathcal{M}(X)$ in distribution with input random variables $X$ and target $Y$. The exponential growth of the PCE is alleviated by a new stacked tensor train (STT) format. By the choice of the model class $\mathcal{M}$ and the smooth loss function, higher-order optimization schemes and in particular Riemannian descent methods become possible. The proposed approach is illustrated numerically with a high-dimensional upscaling problem, which considers a microscopic random non-periodic composite material. It results in a computationally tractable effective macroscopic random field in adapted stochastic coordinates. By using a relaxation to a discontinuous model class, multimodal distributions also become tractable.

Numerical methods for random parametric PDEs can greatly benefit from adaptive refinement schemes, in particular when functional approximations are computed as in stochastic Galerkin and stochastic collocations methods. This work is concerned with a non-intrusive generalization of the adaptive Galerkin FEM with residual based error estimation. It combines the non-intrusive character of a randomized least-squares method with the a posteriori error analysis of stochastic Galerkin methods. The proposed approach uses the Variational Monte Carlo method to obtain a quasi-optimal low-rank approximation of the Galerkin projection in a highly efficient hierarchical tensor format. We derive an adaptive refinement algorithm which is steered by a reliable error estimator. Opposite to stochastic Galerkin methods, the approach is easily applicable to a wide range of problems, enabling a fully automated adjustment of all discretization parameters. Benchmark examples with affine and (unbounded) lognormal coefficient fields illustrate the performance of the non-intrusive adaptive algorithm, showing best-in-class performance.

We present a novel method to approximate optimal feedback laws for nonlinear optimal control based on low-rank tensor train (TT) decompositions. The approach is based on the Dirac-Frenkel variational principle with the modification that the optimisation uses an empirical risk. Compared to current state-of-the-art TT methods, our approach exhibits a greatly reduced computational burden while achieving comparable results. A rigorous description of the numerical scheme and demonstrations of its performance are provided.

In this work a general approach to compute a compressed representation of the exponential $\exp(h)$ of a high-dimensional function $h$ is presented. Such exponential functions play an important role in several problems in Uncertainty Quantification, e.g. the approximation of log-normal random fields or the evaluation of Bayesian posterior measures. Usually, these high-dimensional objects are intractable numerically and can only be accessed pointwise in sampling methods. In contrast, the proposed method constructs a functional representation of the exponential by exploiting its nature as a solution of an ordinary differential equation. The application of a Petrov--Galerkin scheme to this equation provides a tensor train representation of the solution for which we derive an efficient and reliable a posteriori error estimator. Numerical experiments with a log-normal random field and a Bayesian likelihood illustrate the performance of the approach in comparison to other recent low-rank representations for the respective applications. Although the present work considers only a specific differential equation, the presented method can be applied in a more general setting. We show that the composition of a generic holonomic function and a high-dimensional function corresponds to a differential equation that can be used in our method. Moreover, the differential equation can be modified to adapt the norm in the a posteriori error estimates to the problem at hand.

An efficient compression technique based on hierarchical tensors for popular option pricing methods is presented. It is shown that the "curse of dimensionality" can be alleviated for the computation of Bermudan option prices with the Monte Carlo least-squares approach as well as the dual martingale method, both using high-dimensional tensorized polynomial expansions. This discretization allows for a simple and computationally cheap evaluation of conditional expectations. Complexity estimates are provided as well as a description of the optimization procedures in the tensor train format. Numerical experiments illustrate the favourable accuracy of the proposed methods. The dynamical programming method yields results comparable to recent Neural Network based methods., Comment: 26 pages, 3 figures, 5 tables, added affiliations and update acknowledgements

Convergence of an adaptive collocation method for the stationary parametric diffusion equation with finite-dimensional affine coefficient is shown. The adaptive algorithm relies on a recently introduced residual-based reliable a posteriori error estimator. For the convergence proof, a strategy recently used for a stochastic Galerkin method with an hierarchical error estimator is transferred to the collocation setting. Extensions to other variants of adaptive collocation methods (including the classical one proposed in the paper "Dimension-adaptive tensor-product quadratuture" Computing (2003) by T. Gerstner and M. Griebel) is explored., Comment: 24 pages, 1 figure

Transport maps have become a popular mechanic to express complicated probability densities using sample propagation through an optimized push-forward. Beside their broad applicability and well-known success, transport maps suffer from several drawbacks such as numerical inaccuracies induced by the optimization process and the fact that sampling schemes have to be employed when quantities of interest, e.g. moments are to compute. This paper presents a novel method for the accurate functional approximation of probability density functions (PDF) that copes with those issues. By interpreting the pull-back result of a target PDF through an inexact transport map as a perturbed reference density, a subsequent functional representation in a more accessible format allows for efficient and more accurate computation of the desired quantities. We introduce a layer-based approximation of the perturbed reference density in an appropriate coordinate system to split the high-dimensional representation problem into a set of independent approximations for which separately chosen orthonormal basis functions are available. This effectively motivates the notion of h- and p-refinement (i.e. ``mesh size'' and polynomial degree) for the approximation of high-dimensional PDFs. To circumvent the curse of dimensionality and enable sampling-free access to certain quantities of interest, a low-rank reconstruction in the tensor train format is employed via the Variational Monte Carlo method. An a priori convergence analysis of the developed approach is derived in terms of Hellinger distance and the Kullback-Leibler divergence. Applications comprising Bayesian inverse problems and several degrees of concentrated densities illuminate the (superior) convergence in comparison to Monte Carlo and Markov-Chain Monte Carlo methods.

We consider best approximation problems in a nonlinear subset $\mathcal{M}$ of a Banach space of functions $(\mathcal{V},\|\bullet\|)$. The norm is assumed to be a generalization of the $L^2$-norm for which only a weighted Monte Carlo estimate $\|\bullet\|_n$ can be computed. The objective is to obtain an approximation $v\in\mathcal{M}$ of an unknown function $u \in \mathcal{V}$ by minimizing the empirical norm $\|u-v\|_n$. We consider this problem for general nonlinear subsets and establish error bounds for the empirical best approximation error. Our results are based on a restricted isometry property (RIP) which holds in probability and is independent of the nonlinear least squares setting. Several model classes are examined where analytical statements can be made about the RIP and the results are compared to existing sample complexity bounds from the literature. We find that for well-studied model classes our general bound is weaker but exhibits many of the same properties as these specialized bounds. Notably, we demonstrate the advantage of an optimal sampling density (as known for linear spaces) for sets of functions with sparse representations., Comment: 32 pages, 18 figures; major revisions

A linear PDE problem for randomly perturbed domains is considered in an adaptive Galerkin framework. The perturbation of the domain's boundary is described by a vector valued random field depending on a countable number of random variables in an affine way. The corresponding Karhunen-Lo\`eve expansion is approximated by the pivoted Cholesky decomposition based on a prescribed covariance function. The examined high-dimensional Galerkin system follows from the domain mapping approach, transferring the randomness from the domain to the diffusion coefficient and the forcing. In order to make this computationally feasible, the representation makes use of the modern tensor train format for the implicit compression of the problem. Moreover, an a posteriori error estimator is presented, which allows for the problem-dependent iterative refinement of all discretization parameters and the assessment of the achieved error reduction. The proposed approach is demonstrated in numerical benchmark problems.

Stochastic Galerkin methods for non-affine coefficient representations are known to cause major difficulties from theoretical and numerical points of view. In this work, an adaptive Galerkin FE method for linear parametric PDEs with lognormal coefficients discretized in Hermite chaos polynomials is derived. It employs problem-adapted function spaces to ensure solvability of the variational formulation. The inherently high computational complexity of the parametric operator is made tractable by using hierarchical tensor representations. For this, a new tensor train format of the lognormal coefficient is derived and verified numerically. The central novelty is the derivation of a reliable residual-based a posteriori error estimator. This can be regarded as a unique feature of stochastic Galerkin methods. It allows for an adaptive algorithm to steer the refinements of the physical mesh and the anisotropic Wiener chaos polynomial degrees. For the evaluation of the error estimator to become feasible, a numerically efficient tensor format discretization is developed. Benchmark examples with unbounded lognormal coefficient fields illustrate the performance of the proposed Galerkin discretization and the fully adaptive algorithm.

A statistical learning approach for parametric PDEs related to Uncertainty Quantification is derived. The method is based on the minimization of an empirical risk on a selected model class and it is shown to be applicable to a broad range of problems. A general unified convergence analysis is derived, which takes into account the approximation and the statistical errors. By this, a combination of theoretical results from numerical analysis and statistics is obtained. Numerical experiments illustrate the performance of the method with the model class of hierarchical tensors.

In this paper we investigate and compare different gradient algorithms designed for the domain expression of the shape derivative. Our main focus is to examine the usefulness of kernel reproducing Hilbert spaces for PDE constrained shape optimisation problems. We show that radial kernels provide convenient formulas for the shape gradient that can be efficiently used in numerical simulations. The shape gradients associated with radial kernels depend on a so called smoothing parameter that allows a smoothness adjustment of the shape during the optimisation process. Besides, this smoothing parameter can be used to modify the movement of the shape. The theoretical findings are verified in a number of numerical experiments.