In this paper, we develop a Monte Carlo algorithm named the Frozen Gaussian Sampling (FGS) to solve the semiclassical Schr\"odinger equation based on the frozen Gaussian approximation. Due to the highly oscillatory structure of the wave function, traditional mesh-based algorithms suffer from "the curse of dimensionality", which gives rise to more severe computational burden when the semiclassical parameter \(\ep\) is small. The Frozen Gaussian sampling outperforms the existing algorithms in that it is mesh-free in computing the physical observables and is suitable for high dimensional problems. In this work, we provide detailed procedures to implement the FGS for both Gaussian and WKB initial data cases, where the sampling strategies on the phase space balance the need of variance reduction and sampling convenience. Moreover, we rigorously prove that, to reach a certain accuracy, the number of samples needed for the FGS is independent of the scaling parameter \(\ep\). Furthermore, the complexity of the FGS algorithm is of a sublinear scaling with respect to the microscopic degrees of freedom and, in particular, is insensitive to the dimension number. The performance of the FGS is validated through several typical numerical experiments, including simulating scattering by the barrier potential, formation of the caustics and computing the high-dimensional physical observables without mesh.
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Bisimulation metrics define a distance measure between states of a Markov decision process (MDP) based on a comparison of reward sequences. Due to this property they provide theoretical guarantees in value function approximation. In this work we first prove that bisimulation metrics can be defined via any $p$-Wasserstein metric for $p\geq 1$. Then we describe an approximate policy iteration (API) procedure that uses $\epsilon$-aggregation with $\pi$-bisimulation and prove performance bounds for continuous state spaces. We bound the difference between $\pi$-bisimulation metrics in terms of the change in the policies themselves. Based on these theoretical results, we design an API($\alpha$) procedure that employs conservative policy updates and enjoys better performance bounds than the naive API approach. In addition, we propose a novel trust region approach which circumvents the requirement to explicitly solve a constrained optimization problem. Finally, we provide experimental evidence of improved stability compared to non-conservative alternatives in simulated continuous control.
This paper presents a new parameter free partially penalized immersed finite element method and convergence analysis for solving second order elliptic interface problems. A lifting operator is introduced on interface edges to ensure the coercivity of the method without requiring an ad-hoc stabilization parameter. The optimal approximation capabilities of the immersed finite element space is proved via a novel new approach that is much simpler than that in the literature. A new trace inequality which is necessary to prove the optimal convergence of immersed finite element methods is established on interface elements. Optimal error estimates are derived rigorously with the constant independent of the interface location relative to the mesh. The new method and analysis have also been extended to variable coefficients and three-dimensional problems. Numerical examples are also provided to confirm the theoretical analysis and efficiency of the new method.
In this paper, we consider the problem of black-box optimization using Gaussian Process (GP) bandit optimization with a small number of batches. Assuming the unknown function has a low norm in the Reproducing Kernel Hilbert Space (RKHS), we introduce a batch algorithm inspired by batched finite-arm bandit algorithms, and show that it achieves the cumulative regret upper bound $O^\ast(\sqrt{T\gamma_T})$ using $O(\log\log T)$ batches within time horizon $T$, where the $O^\ast(\cdot)$ notation hides dimension-independent logarithmic factors and $\gamma_T$ is the maximum information gain associated with the kernel. This bound is near-optimal for several kernels of interest and improves on the typical $O^\ast(\sqrt{T}\gamma_T)$ bound, and our approach is arguably the simplest among algorithms attaining this improvement. In addition, in the case of a constant number of batches (not depending on $T$), we propose a modified version of our algorithm, and characterize how the regret is impacted by the number of batches, focusing on the squared exponential and Mat\'ern kernels. The algorithmic upper bounds are shown to be nearly minimax optimal via analogous algorithm-independent lower bounds.
In this paper, we study the sample complexity of {\em noisy Bayesian quadrature} (BQ), in which we seek to approximate an integral based on noisy black-box queries to the underlying function. We consider functions in a {\em Reproducing Kernel Hilbert Space} (RKHS) with the Mat\'ern-$\nu$ kernel, focusing on combinations of the parameter $\nu$ and dimension $d$ such that the RKHS is equivalent to a Sobolev class. In this setting, we provide near-matching upper and lower bounds on the best possible average error. Specifically, we find that when the black-box queries are subject to Gaussian noise having variance $\sigma^2$, any algorithm making at most $T$ queries (even with adaptive sampling) must incur a mean absolute error of $\Omega(T^{-\frac{\nu}{d}-1} + \sigma T^{-\frac{1}{2}})$, and there exists a non-adaptive algorithm attaining an error of at most $O(T^{-\frac{\nu}{d}-1} + \sigma T^{-\frac{1}{2}})$. Hence, the bounds are order-optimal, and establish that there is no adaptivity gap in terms of scaling laws.
The time-ordered exponential is defined as the function that solves a system of coupled first-order linear differential equations with generally non-constant coefficients. In spite of being at the heart of much system dynamics, control theory, and model reduction problems, the time-ordered exponential function remains elusively difficult to evaluate. The *-Lanczos algorithm is a (symbolic) algorithm capable of evaluating it by producing a tridiagonalization of the original differential system. In this paper, we explain how the *-Lanczos algorithm is built from a generalization of Krylov subspaces, and we prove crucial properties, such as the matching moment property. A strategy for its numerical implementation is also outlined and will be subject of future investigation.
This paper is concerned with a numerical solution to the scattering of a time-harmonic electromagnetic wave by a bounded and impenetrable obstacle in three dimensions. The electromagnetic wave propagation is modeled by a boundary value problem of Maxwell's equations in the exterior domain of the obstacle. Based on the Dirichlet-to-Neumann (DtN) operator, which is defined by an infinite series, an exact transparent boundary condition is introduced and the scattering problem is reduced equivalently into a bounded domain. An a posteriori error estimate based adaptive finite element DtN method is developed to solve the discrete variational problem, where the DtN operator is truncated into a sum of finitely many terms. The a posteriori error estimate takes into account both the finite element approximation error and the truncation error of the DtN operator. The latter is shown to decay exponentially with respect to the truncation parameter. Numerical experiments are presented to illustrate the effectiveness of the proposed method.
The statistical finite element method (StatFEM) is an emerging probabilistic method that allows observations of a physical system to be synthesised with the numerical solution of a PDE intended to describe it in a coherent statistical framework, to compensate for model error. This work presents a new theoretical analysis of the statistical finite element method demonstrating that it has similar convergence properties to the finite element method on which it is based. Our results constitute a bound on the Wasserstein-2 distance between the ideal prior and posterior and the StatFEM approximation thereof, and show that this distance converges at the same mesh-dependent rate as finite element solutions converge to the true solution. Several numerical examples are presented to demonstrate our theory, including an example which test the robustness of StatFEM when extended to nonlinear quantities of interest.
Ensemble methods based on subsampling, such as random forests, are popular in applications due to their high predictive accuracy. Existing literature views a random forest prediction as an infinite-order incomplete U-statistic to quantify its uncertainty. However, these methods focus on a small subsampling size of each tree, which is theoretically valid but practically limited. This paper develops an unbiased variance estimator based on incomplete U-statistics, which allows the tree size to be comparable with the overall sample size, making statistical inference possible in a broader range of real applications. Simulation results demonstrate that our estimators enjoy lower bias and more accurate confidence interval coverage without additional computational costs. We also propose a local smoothing procedure to reduce the variation of our estimator, which shows improved numerical performance when the number of trees is relatively small. Further, we investigate the ratio consistency of our proposed variance estimator under specific scenarios. In particular, we develop a new "double U-statistic" formulation to analyze the Hoeffding decomposition of the estimator's variance.
We consider Ising models on the hypercube with a general interaction matrix $J$, and give a polynomial time sampling algorithm when all but $O(1)$ eigenvalues of $J$ lie in an interval of length one, a situation which occurs in many models of interest. This was previously known for the Glauber dynamics when *all* eigenvalues fit in an interval of length one; however, a single outlier can force the Glauber dynamics to mix torpidly. Our general result implies the first polynomial time sampling algorithms for low-rank Ising models such as Hopfield networks with a fixed number of patterns and Bayesian clustering models with low-dimensional contexts, and greatly improves the polynomial time sampling regime for the antiferromagnetic/ferromagnetic Ising model with inconsistent field on expander graphs. It also improves on previous approximation algorithm results based on the naive mean-field approximation in variational methods and statistical physics. Our approach is based on a new fusion of ideas from the MCMC and variational inference worlds. As part of our algorithm, we define a new nonconvex variational problem which allows us to sample from an exponential reweighting of a distribution by a negative definite quadratic form, and show how to make this procedure provably efficient using stochastic gradient descent. On top of this, we construct a new simulated tempering chain (on an extended state space arising from the Hubbard-Stratonovich transform) which overcomes the obstacle posed by large positive eigenvalues, and combine it with the SGD-based sampler to solve the full problem.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
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