Solving partial differential equations (PDEs) is a central task in scientific computing. Recently, neural network approximation of PDEs has received increasing attention due to its flexible meshless discretization and its potential for high-dimensional problems. One fundamental numerical difficulty is that random samples in the training set introduce statistical errors into the discretization of loss functional which may become the dominant error in the final approximation, and therefore overshadow the modeling capability of the neural network. In this work, we propose a new minmax formulation to optimize simultaneously the approximate solution, given by a neural network model, and the random samples in the training set, provided by a deep generative model. The key idea is to use a deep generative model to adjust random samples in the training set such that the residual induced by the approximate PDE solution can maintain a smooth profile when it is being minimized. Such an idea is achieved by implicitly embedding the Wasserstein distance between the residual-induced distribution and the uniform distribution into the loss, which is then minimized together with the residual. A nearly uniform residual profile means that its variance is small for any normalized weight function such that the Monte Carlo approximation error of the loss functional is reduced significantly for a certain sample size. The adversarial adaptive sampling (AAS) approach proposed in this work is the first attempt to formulate two essential components, minimizing the residual and seeking the optimal training set, into one minmax objective functional for the neural network approximation of PDEs.
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Manifold learning is a central task in modern statistics and data science. Many datasets (cells, documents, images, molecules) can be represented as point clouds embedded in a high dimensional ambient space, however the degrees of freedom intrinsic to the data are usually far fewer than the number of ambient dimensions. The task of detecting a latent manifold along which the data are embedded is a prerequisite for a wide family of downstream analyses. Real-world datasets are subject to noisy observations and sampling, so that distilling information about the underlying manifold is a major challenge. We propose a method for manifold learning that utilises a symmetric version of optimal transport with a quadratic regularisation that constructs a sparse and adaptive affinity matrix, that can be interpreted as a generalisation of the bistochastic kernel normalisation. We prove that the resulting kernel is consistent with a Laplace-type operator in the continuous limit, establish robustness to heteroskedastic noise and exhibit these results in simulations. We identify a highly efficient computational scheme for computing this optimal transport for discrete data and demonstrate that it outperforms competing methods in a set of examples.
Selection of a group of representatives satisfying certain fairness constraints, is a commonly occurring scenario. Motivated by this, we initiate a systematic algorithmic study of a \emph{fair} version of \textsc{Hitting Set}. In the classical \textsc{Hitting Set} problem, the input is a universe $\mathcal{U}$, a family $\mathcal{F}$ of subsets of $\mathcal{U}$, and a non-negative integer $k$. The goal is to determine whether there exists a subset $S \subseteq \mathcal{U}$ of size $k$ that \emph{hits} (i.e., intersects) every set in $\mathcal{F}$. Inspired by several recent works, we formulate a fair version of this problem, as follows. The input additionally contains a family $\mathcal{B}$ of subsets of $\mathcal{U}$, where each subset in $\mathcal{B}$ can be thought of as the group of elements of the same \emph{type}. We want to find a set $S \subseteq \mathcal{U}$ of size $k$ that (i) hits all sets of $\mathcal{F}$, and (ii) does not contain \emph{too many} elements of each type. We call this problem \textsc{Fair Hitting Set}, and chart out its tractability boundary from both classical as well as multivariate perspective. Our results use a multitude of techniques from parameterized complexity including classical to advanced tools, such as, methods of representative sets for matroids, FO model checking, and a generalization of best known kernels for \textsc{Hitting Set}.
Nonparametric estimators for the mean and the covariance functions of functional data are proposed. The setup covers a wide range of practical situations. The random trajectories are, not necessarily differentiable, have unknown regularity, and are measured with error at discrete design points. The measurement error could be heteroscedastic. The design points could be either randomly drawn or common for all curves. The estimators depend on the local regularity of the stochastic process generating the functional data. We consider a simple estimator of this local regularity which exploits the replication and regularization features of functional data. Next, we use the ``smoothing first, then estimate'' approach for the mean and the covariance functions. They can be applied with both sparsely or densely sampled curves, are easy to calculate and to update, and perform well in simulations. Simulations built upon an example of real data set, illustrate the effectiveness of the new approach.
We study the mixing time of the single-site update Markov chain, known as the Glauber dynamics, for generating a random independent set of a tree. Our focus is obtaining optimal convergence results for arbitrary trees. We consider the more general problem of sampling from the Gibbs distribution in the hard-core model where independent sets are weighted by a parameter $\lambda>0$. Previous work of Martinelli, Sinclair and Weitz (2004) obtained optimal mixing time bounds for the complete $\Delta$-regular tree for all $\lambda$. However, Restrepo et al. (2014) showed that for sufficiently large $\lambda$ there are bounded-degree trees where optimal mixing does not hold. Recent work of Eppstein and Frishberg (2022) proved a polynomial mixing time bound for the Glauber dynamics for arbitrary trees, and more generally for graphs of bounded tree-width. We establish an optimal bound on the relaxation time (i.e., inverse spectral gap) of $O(n)$ for the Glauber dynamics for unweighted independent sets on arbitrary trees. Moreover, for $\lambda\leq .44$ we prove an optimal mixing time bound of $O(n\log{n})$. We stress that our results hold for arbitrary trees and there is no dependence on the maximum degree $\Delta$. Interestingly, our results extend (far) beyond the uniqueness threshold which is on the order $\lambda=O(1/\Delta)$. Our proof approach is inspired by recent work on spectral independence. In fact, we prove that spectral independence holds with a constant independent of the maximum degree for any tree, but this does not imply mixing for general trees as the optimal mixing results of Chen, Liu, and Vigoda (2021) only apply for bounded degree graphs. We instead utilize the combinatorial nature of independent sets to directly prove approximate tensorization of variance/entropy via a non-trivial inductive proof.
Let $\Omega = [0,1]^d$ be the unit cube in $\mathbb{R}^d$. We study the problem of how efficiently, in terms of the number of parameters, deep neural networks with the ReLU activation function can approximate functions in the Sobolev spaces $W^s(L_q(\Omega))$ and Besov spaces $B^s_r(L_q(\Omega))$, with error measured in the $L_p(\Omega)$ norm. This problem is important when studying the application of neural networks in a variety of fields, including scientific computing and signal processing, and has previously been completely solved only when $p=q=\infty$. Our contribution is to provide a complete solution for all $1\leq p,q\leq \infty$ and $s > 0$, including asymptotically matching upper and lower bounds. The key technical tool is a novel bit-extraction technique which gives an optimal encoding of sparse vectors. This enables us to obtain sharp upper bounds in the non-linear regime where $p > q$. We also provide a novel method for deriving $L_p$-approximation lower bounds based upon VC-dimension when $p < \infty$. Our results show that very deep ReLU networks significantly outperform classical methods of approximation in terms of the number of parameters, but that this comes at the cost of parameters which are not encodable.
The stochastic heat equation on the sphere driven by additive isotropic Wiener noise is approximated by a spectral method in space and forward and backward Euler-Maruyama schemes in time. The spectral approximation is based on a truncation of the series expansion with respect to the spherical harmonic functions. Optimal strong convergence rates for a given regularity of the initial condition and driving noise are derived for the Euler-Maruyama methods. Besides strong convergence, convergence of the expectation and second moment is shown, where the approximation of the second moment converges with twice the strong rate. Numerical simulations confirm the theoretical results.
Sequential data collection has emerged as a widely adopted technique for enhancing the efficiency of data gathering processes. Despite its advantages, such data collection mechanism often introduces complexities to the statistical inference procedure. For instance, the ordinary least squares (OLS) estimator in an adaptive linear regression model can exhibit non-normal asymptotic behavior, posing challenges for accurate inference and interpretation. In this paper, we propose a general method for constructing debiased estimator which remedies this issue. It makes use of the idea of adaptive linear estimating equations, and we establish theoretical guarantees of asymptotic normality, supplemented by discussions on achieving near-optimal asymptotic variance. A salient feature of our estimator is that in the context of multi-armed bandits, our estimator retains the non-asymptotic performance of the least square estimator while obtaining asymptotic normality property. Consequently, this work helps connect two fruitful paradigms of adaptive inference: a) non-asymptotic inference using concentration inequalities and b) asymptotic inference via asymptotic normality.
We introduce a physics-driven deep latent variable model (PDDLVM) to learn simultaneously parameter-to-solution (forward) and solution-to-parameter (inverse) maps of parametric partial differential equations (PDEs). Our formulation leverages conventional PDE discretization techniques, deep neural networks, probabilistic modelling, and variational inference to assemble a fully probabilistic coherent framework. In the posited probabilistic model, both the forward and inverse maps are approximated as Gaussian distributions with a mean and covariance parameterized by deep neural networks. The PDE residual is assumed to be an observed random vector of value zero, hence we model it as a random vector with a zero mean and a user-prescribed covariance. The model is trained by maximizing the probability, that is the evidence or marginal likelihood, of observing a residual of zero by maximizing the evidence lower bound (ELBO). Consequently, the proposed methodology does not require any independent PDE solves and is physics-informed at training time, allowing the real-time solution of PDE forward and inverse problems after training. The proposed framework can be easily extended to seamlessly integrate observed data to solve inverse problems and to build generative models. We demonstrate the efficiency and robustness of our method on finite element discretized parametric PDE problems such as linear and nonlinear Poisson problems, elastic shells with complex 3D geometries, and time-dependent nonlinear and inhomogeneous PDEs using a physics-informed neural network (PINN) discretization. We achieve up to three orders of magnitude speed-up after training compared to traditional finite element method (FEM), while outputting coherent uncertainty estimates.
We introduce a new class of objectives for optimal transport computations of datasets in high-dimensional Euclidean spaces. The new objectives are parametrized by $\rho \geq 1$, and provide a metric space $\mathcal{R}_{\rho}(\cdot, \cdot)$ for discrete probability distributions in $\mathbb{R}^d$. As $\rho$ approaches $1$, the metric approaches the Earth Mover's distance, but for $\rho$ larger than (but close to) $1$, admits significantly faster algorithms. Namely, for distributions $\mu$ and $\nu$ supported on $n$ and $m$ vectors in $\mathbb{R}^d$ of norm at most $r$ and any $\epsilon > 0$, we give an algorithm which outputs an additive $\epsilon r$-approximation to $\mathcal{R}_{\rho}(\mu, \nu)$ in time $(n+m) \cdot \mathrm{poly}((nm)^{(\rho-1)/\rho} \cdot 2^{\rho / (\rho-1)} / \epsilon)$.
Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.
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