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The strong convergence of an explicit full-discrete scheme is investigated for the stochastic Burgers-Huxley equation driven by additive space-time white noise, which possesses both Burgers-type and cubic nonlinearities. To discretize the continuous problem in space, we utilize a spectral Galerkin method. Subsequently, we introduce a nonlinear-tamed exponential integrator scheme, resulting in a fully discrete scheme. Within the framework of semigroup theory, this study provides precise estimations of the Sobolev regularity, $L^\infty$ regularity in space, and H\"older continuity in time for the mild solution, as well as for its semi-discrete and full-discrete approximations. Building upon these results, we establish moment boundedness for the numerical solution and obtain strong convergence rates in both spatial and temporal dimensions. A numerical example is presented to validate the theoretical findings., Comment: 25 pages

We introduce a conditional pseudo-reversible normalizing flow for constructing surrogate models of a physical model polluted by additive noise to efficiently quantify forward and inverse uncertainty propagation. Existing surrogate modeling approaches usually focus on approximating the deterministic component of physical model. However, this strategy necessitates knowledge of noise and resorts to auxiliary sampling methods for quantifying inverse uncertainty propagation. In this work, we develop the conditional pseudo-reversible normalizing flow model to directly learn and efficiently generate samples from the conditional probability density functions. The training process utilizes dataset consisting of input-output pairs without requiring prior knowledge about the noise and the function. Our model, once trained, can generate samples from any conditional probability density functions whose high probability regions are covered by the training set. Moreover, the pseudo-reversibility feature allows for the use of fully-connected neural network architectures, which simplifies the implementation and enables theoretical analysis. We provide a rigorous convergence analysis of the conditional pseudo-reversible normalizing flow model, showing its ability to converge to the target conditional probability density function using the Kullback-Leibler divergence. To demonstrate the effectiveness of our method, we apply it to several benchmark tests and a real-world geologic carbon storage problem.

We present a supervised learning framework of training generative models for density estimation. Generative models, including generative adversarial networks, normalizing flows, variational auto-encoders, are usually considered as unsupervised learning models, because labeled data are usually unavailable for training. Despite the success of the generative models, there are several issues with the unsupervised training, e.g., requirement of reversible architectures, vanishing gradients, and training instability. To enable supervised learning in generative models, we utilize the score-based diffusion model to generate labeled data. Unlike existing diffusion models that train neural networks to learn the score function, we develop a training-free score estimation method. This approach uses mini-batch-based Monte Carlo estimators to directly approximate the score function at any spatial-temporal location in solving an ordinary differential equation (ODE), corresponding to the reverse-time stochastic differential equation (SDE). This approach can offer both high accuracy and substantial time savings in neural network training. Once the labeled data are generated, we can train a simple fully connected neural network to learn the generative model in the supervised manner. Compared with existing normalizing flow models, our method does not require to use reversible neural networks and avoids the computation of the Jacobian matrix. Compared with existing diffusion models, our method does not need to solve the reverse-time SDE to generate new samples. As a result, the sampling efficiency is significantly improved. We demonstrate the performance of our method by applying it to a set of 2D datasets as well as real data from the UCI repository.

We present a pseudo-reversible normalizing flow method for efficiently generating samples of the state of a stochastic differential equation (SDE) with different initial distributions. The primary objective is to construct an accurate and efficient sampler that can be used as a surrogate model for computationally expensive numerical integration of SDE, such as those employed in particle simulation. After training, the normalizing flow model can directly generate samples of the SDE's final state without simulating trajectories. Existing normalizing flows for SDEs depend on the initial distribution, meaning the model needs to be re-trained when the initial distribution changes. The main novelty of our normalizing flow model is that it can learn the conditional distribution of the state, i.e., the distribution of the final state conditional on any initial state, such that the model only needs to be trained once and the trained model can be used to handle various initial distributions. This feature can provide a significant computational saving in studies of how the final state varies with the initial distribution. We provide a rigorous convergence analysis of the pseudo-reversible normalizing flow model to the target probability density function in the Kullback-Leibler divergence metric. Numerical experiments are provided to demonstrate the effectiveness of the proposed normalizing flow model.

In this paper, we carry out numerical analysis to prove convergence of a novel sample-wise back-propagation method for training a class of stochastic neural networks (SNNs). The structure of the SNN is formulated as discretization of a stochastic differential equation (SDE). A stochastic optimal control framework is introduced to model the training procedure, and a sample-wise approximation scheme for the adjoint backward SDE is applied to improve the efficiency of the stochastic optimal control solver, which is equivalent to the back-propagation for training the SNN. The convergence analysis is derived with and without convexity assumption for optimization of the SNN parameters. Especially, our analysis indicates that the number of SNN training steps should be proportional to the square of the number of layers in the convex optimization case. Numerical experiments are carried out to validate the analysis results, and the performance of the sample-wise back-propagation method for training SNNs is examined by benchmark machine learning examples.

In this paper, we consider a nonlinear filtering model with observations driven by correlated Wiener processes and point processes. We first derive a Zakai equation whose solution is a unnormalized probability density function of the filter solution. Then we apply a splitting-up technique to decompose the Zakai equation into three stochastic differential equations, based on which we construct a splitting-up approximate solution and prove its half-order convergence. Furthermore, we apply a finite difference method to construct a time semi-discrete approximate solution to the splitting-up system and prove its half-order convergence to the exact solution of the Zakai equation. Finally, we present some numerical experiments to demonstrate the theoretical analysis.

This work presents a probabilistic scheme for solving semilinear nonlocal diffusion equations with volume constraints and integrable kernels. The nonlocal model of interest is defined by a time-dependent semilinear partial integro-differential equation (PIDE), in which the integro-differential operator consists of both local convection-diffusion and nonlocal diffusion operators. Our numerical scheme is based on the direct approximation of the nonlinear Feynman-Kac formula that establishes a link between nonlinear PIDEs and stochastic differential equations. The exploitation of the Feynman-Kac representation successfully avoids solving dense linear systems arising from nonlocality operators. Compared with existing stochastic approaches, our method can achieve first-order convergence after balancing the temporal and spatial discretization errors, which is a significant improvement of existing probabilistic/stochastic methods for nonlocal diffusion problems. Error analysis of our numerical scheme is established. The effectiveness of our approach is shown in two numerical examples. The first example considers a three-dimensional nonlocal diffusion equation to numerically verify the error analysis results. The second example presents a physics problem motivated by the study of heat transport in magnetically confined fusion plasmas.

This paper is concerned with the numerical solution of compressible fluid flow in a fractured porous medium. The fracture represents a fast pathway (i.e., with high permeability) and is modeled as a hypersurface embedded in the porous medium. We aim to develop fast-convergent and accurate global-in-time domain decomposition (DD) methods for such a reduced fracture model, in which smaller time step sizes in the fracture can be coupled with larger time step sizes in the subdomains. Using the pressure continuity equation and the tangential PDEs in the fracture-interface as transmission conditions, three different DD formulations are derived; each method leads to a space-time interface problem which is solved iteratively and globally in time. Efficient preconditioners are designed to accelerate the convergence of the iterative methods while preserving the accuracy in time with nonconforming grids. Numerical results for two-dimensional problems with non-immersed and partially immersed fractures are presented to show the improved performance of the proposed methods., Comment: 29 pages

In this paper we extend the adaptive gradient descent (AdaGrad) algorithm to the optimal distributed control of parabolic partial differential equations with uncertain parameters. This stochastic optimization method achieves an improved convergence rate through adaptive scaling of the gradient step size. We prove the convergence of the algorithm for this infinite dimensional problem under suitable regularity, convexity, and finite variance conditions, and relate these to verifiable properties of the underlying system parameters. Finally, we apply our algorithm to the optimal thermal regulation of lithium battery systems under uncertain loads.

A splitting scheme for backward doubly stochastic differential equations is proposed. The main idea is to decompose a backward doubly stochastic differential equation into a backward stochastic differential equation and a stochastic differential equation. The backward stochastic differential equation and the stochastic differential equation are then approximated by first order finite difference schemes, which results in a first order scheme for the backward doubly stochastic differential equation. Numerical experiments are conducted to illustrate the convergence rate of the proposed scheme.

We develop a probabilistic machine learning method, which formulates a class of stochastic neural networks by a stochastic optimal control problem. An efficient stochastic gradient descent algorithm is introduced under the stochastic maximum principle framework. Numerical experiments for applications of stochastic neural networks are carried out to validate the effectiveness of our methodology.

Stochastic Alternating Least Squares (SALS) is a method that approximates the canonical decomposition of averages of sampled random tensors. Its simplicity and efficient memory usage make SALS an ideal tool for decomposing tensors in an online setting. We show, under mild regularization and readily verifiable assumptions on the boundedness of the data, that the SALS algorithm is globally convergent. Numerical experiments validate our theoretical findings and demonstrate the algorithm's performance and complexity., Comment: 22 pages

In this paper, we analyze Galerkin approximations for stochastic evolution equations driven by an additive Gaussian noise which is temporally white and spatially fractional with Hurst index less than or equal to $1/2$. First we regularize the noise by the Wong-Zakai approximation and obtain its optimal order of convergence. Then we apply the Galerkin method to discretize the stochastic evolution equations with regularized noises. Optimal error estimates are obtained for the Galerkin approximations. In particular, our error estimates remove an infinitesimal factor which appears in the error estimates of various numerical methods for stochastic evolution equations in existing literatures., Comment: 32 pages

The paper studies the well-posedness and optimal error estimates of spectral finite element approximations for the boundary value problems of semi-linear elliptic SPDEs driven by white or colored Gaussian noises. The noise term is approximated through the spectral projection of the covariance operator, which is not required to be commutative with the Laplacian operator. Through the convergence analysis of SPDEs with the noise terms replaced by the projected noises, the well-posedness of the SPDE is established under certain covariance operator-dependent conditions. These SPDEs with projected noises are then numerically approximated with the finite element method. A general error estimate framework is established for the finite element approximations. Based on this framework, optimal error estimates of finite element approximations for elliptic SPDEs driven by power-law noises are obtained. It is shown that with the proposed approach, convergence order of white noise driven SPDEs is improved by half for one-dimensional problems, and by an infinitesimal factor for higher-dimensional problems.

The connection between forward backward doubly stochastic differential equations and the optimal filtering problem is established without using the Zakai's equation. The solutions of forward backward doubly stochastic differential equations are expressed in terms of conditional law of a partially observed Markov diffusion process. It then follows that the adjoint time-inverse forward backward doubly stochastic differential equations governs the evolution of the unnormalized filtering density in the optimal filtering problem.

In this paper, we propose a meshfree approximation method for the implicit filter developed in [2], which is a novel numerical algorithm for nonlinear filtering problems. The implicit filter approximates conditional distributions in the optimal filter over a deterministic state space grid and is developed from samples of the current state obtained by solving the state equation implicitly. The purpose of the meshfree approximation is to improve the efficiency of the implicit filter in moderately high-dimensional problems. The construction of the algorithm includes generation of random state space points and a meshfree interpolation method. Numerical experiments show the effectiveness and efficiency of our algorithm., Comment: 16 pages, 17 figures

We consider finite element approximations for a one dimensional second order stochastic differential equation of boundary value type driven by a fractional Brownian motion with Hurst index $H\le 1/2$. We make use of a sequence of approximate solutions with the fractional noise replaced by its piecewise con- stant approximations to construct the finite element approximations for the equation. The error estimate of the approximations is derived through rigorous convergence analysis., Comment: To appear in IMA Journal of Numerical Analysis; the time-dependent case such as stochastic heat equation and stochastic wave equation driven by fractional Brownian sheet with temporal Hurst index $1/2$ and spatial Hurst index $H\le 1/2$ has been considered by arXiv:1601.02085 for spatially Galerkin approximations and a forthcoming paper for fully discrete approximations

First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule prefers to bond at a one-fold on-top (T1) surface site with a tilted geometry. At low temperatures, rotational diffusion of the molecular axis of the water molecules around the surface normal is predicted to occur at much higher rates than lateral diffusion of the molecules. In addition, the calculated binding energy of an adsorbed water molecule on the surfaces is significantly smaller than the water sublimation energy, indicating a tendency for the formation of water clusters on the Cu(100) surface., Comment: 5 pages, 3 figures, submitted to Phys. Rev. B