Sampling a probability distribution with an unknown normalization constant is a fundamental problem in computational science and engineering. This task may be cast as an optimization problem over all probability measures, and an initial distribution can be evolved to the desired minimizer dynamically via gradient flows. Mean-field models, whose law is governed by the gradient flow in the space of probability measures, may also be identified; particle approximations of these mean-field models form the basis of algorithms. The gradient flow approach is also the basis of algorithms for variational inference, in which the optimization is performed over a parameterized family of probability distributions such as Gaussians, and the underlying gradient flow is restricted to the parameterized family. By choosing different energy functionals and metrics for the gradient flow, different algorithms with different convergence properties arise. In this paper, we concentrate on the Kullback-Leibler divergence after showing that, up to scaling, it has the unique property that the gradient flows resulting from this choice of energy do not depend on the normalization constant. For the metrics, we focus on variants of the Fisher-Rao, Wasserstein, and Stein metrics; we introduce the affine invariance property for gradient flows, and their corresponding mean-field models, determine whether a given metric leads to affine invariance, and modify it to make it affine invariant if it does not. We study the resulting gradient flows in both probability density space and Gaussian space. The flow in the Gaussian space may be understood as a Gaussian approximation of the flow. We demonstrate that the Gaussian approximation based on the metric and through moment closure coincide, establish connections between them, and study their long-time convergence properties showing the advantages of affine invariance.
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Functional data analysis is an important research field in statistics which treats data as random functions drawn from some infinite-dimensional functional space, and functional principal component analysis (FPCA) based on eigen-decomposition plays a central role for data reduction and representation. After nearly three decades of research, there remains a key problem unsolved, namely, the perturbation analysis of covariance operator for diverging number of eigencomponents obtained from noisy and discretely observed data. This is fundamental for studying models and methods based on FPCA, while there has not been substantial progress since Hall, M\"uller and Wang (2006)'s result for a fixed number of eigenfunction estimates. In this work, we aim to establish a unified theory for this problem, deriving the moment bounds of eigenfunctions and asymptotic distributions of eigenvalues for a wide range of sampling schemes. Our results provide insight into the phenomenon when the $\mathcal{L}^{2}$ bound of eigenfunction estimates with diverging indices is minimax optimal as if the curves are fully observed, and reveal the transition of convergence rates from nonparametric to parametric regimes in connection to sparse or dense sampling. We also propose a double truncation technique to derive the uniform convergence (in time domain) of estimated eigenfunctions for the first time. The technical arguments in this work are useful for handling the perturbation series with noisy and discretely observed data and can be applied in models or those involving inverse problems based on FPCA as regularization, such as functional linear regression.
Stein Variational Gradient Descent (SVGD) is a nonparametric particle-based deterministic sampling algorithm. Despite its wide usage, understanding the theoretical properties of SVGD has remained a challenging problem. For sampling from a Gaussian target, the SVGD dynamics with a bilinear kernel will remain Gaussian as long as the initializer is Gaussian. Inspired by this fact, we undertake a detailed theoretical study of the Gaussian-SVGD, i.e., SVGD projected to the family of Gaussian distributions via the bilinear kernel, or equivalently Gaussian variational inference (GVI) with SVGD. We present a complete picture by considering both the mean-field PDE and discrete particle systems. When the target is strongly log-concave, the mean-field Gaussian-SVGD dynamics is proven to converge linearly to the Gaussian distribution closest to the target in KL divergence. In the finite-particle setting, there is both uniform in time convergence to the mean-field limit and linear convergence in time to the equilibrium if the target is Gaussian. In the general case, we propose a density-based and a particle-based implementation of the Gaussian-SVGD, and show that several recent algorithms for GVI, proposed from different perspectives, emerge as special cases of our unified framework. Interestingly, one of the new particle-based instance from this framework empirically outperforms existing approaches. Our results make concrete contributions towards obtaining a deeper understanding of both SVGD and GVI.
Deep models have achieved impressive progress in solving partial differential equations (PDEs). A burgeoning paradigm is learning neural operators to approximate the input-output mappings of PDEs. While previous deep models have explored the multiscale architectures and various operator designs, they are limited to learning the operators as a whole in the coordinate space. In real physical science problems, PDEs are complex coupled equations with numerical solvers relying on discretization into high-dimensional coordinate space, which cannot be precisely approximated by a single operator nor efficiently learned due to the curse of dimensionality. We present Latent Spectral Models (LSM) toward an efficient and precise solver for high-dimensional PDEs. Going beyond the coordinate space, LSM enables an attention-based hierarchical projection network to reduce the high-dimensional data into a compact latent space in linear time. Inspired by classical spectral methods in numerical analysis, we design a neural spectral block to solve PDEs in the latent space that approximates complex input-output mappings via learning multiple basis operators, enjoying nice theoretical guarantees for convergence and approximation. Experimentally, LSM achieves consistent state-of-the-art and yields a relative gain of 11.5% averaged on seven benchmarks covering both solid and fluid physics. Code is available at //github.com/thuml/Latent-Spectral-Models.
In this paper, we present a numerical approach to solve the McKean-Vlasov equations, which are distribution-dependent stochastic differential equations, under some non-globally Lipschitz conditions for both the drift and diffusion coefficients. We establish a propagation of chaos result, based on which the McKean-Vlasov equation is approximated by an interacting particle system. A truncated Euler scheme is then proposed for the interacting particle system allowing for a Khasminskii-type condition on the coefficients. To reduce the computational cost, the random batch approximation proposed in [Jin et al., J. Comput. Phys., 400(1), 2020] is extended to the interacting particle system where the interaction could take place in the diffusion term. An almost half order of convergence is proved in $L^p$ sense. Numerical tests are performed to verify the theoretical results.
In this work, we present a novel robustness measure for continuous-time stochastic trajectories with respect to Signal Temporal Logic (STL) specifications. We show the soundness of the measure and develop a monitor for reasoning about partial trajectories. Using this monitor, we introduce an STL sampling-based motion planning algorithm for robots under uncertainty. Given a minimum robustness requirement, this algorithm finds satisfying motion plans; alternatively, the algorithm also optimizes for the measure. We prove probabilistic completeness and asymptotic optimality, and demonstrate the effectiveness of our approach on several case studies.
In this paper, we propose new self-tuned robust estimators for estimating the mean of distributions with only finite variances. Our method involves introducing a new loss function that considers both the mean parameter and a robustification parameter. By simultaneously optimizing the empirical loss function with respect to both parameters, the resulting estimator for the robustification parameter can adapt to the unknown variance automatically and can achieve near-optimal finite-sample performance. Our approach outperforms previous methods in terms of both computational and asymptotic efficiency. Specifically, it does not require cross-validation or Lepski's method to tune the robustification parameter, and the variance of our estimator achieves the Cram\'er-Rao lower bound.
We present an exact Bayesian inference method for discrete statistical models, which can find exact solutions to many discrete inference problems, even with infinite support and continuous priors. To express such models, we introduce a probabilistic programming language that supports discrete and continuous sampling, discrete observations, affine functions, (stochastic) branching, and conditioning on events. Our key tool is probability generating functions: they provide a compact closed-form representation of distributions that are definable by programs, thus enabling the exact computation of posterior probabilities, expectation, variance, and higher moments. Our inference method is provably correct, fully automated and uses automatic differentiation (specifically, Taylor polynomials), but does not require computer algebra. Our experiments show that its performance on a range of real-world examples is competitive with approximate Monte Carlo methods, while avoiding approximation errors.
Partitioning a set of elements into an unknown number of mutually exclusive subsets is essential in many machine learning problems. However, assigning elements, such as samples in a dataset or neurons in a network layer, to an unknown and discrete number of subsets is inherently non-differentiable, prohibiting end-to-end gradient-based optimization of parameters. We overcome this limitation by proposing a novel two-step method for inferring partitions, which allows its usage in variational inference tasks. This new approach enables reparameterized gradients with respect to the parameters of the new random partition model. Our method works by inferring the number of elements per subset and, second, by filling these subsets in a learned order. We highlight the versatility of our general-purpose approach on three different challenging experiments: variational clustering, inference of shared and independent generative factors under weak supervision, and multitask learning.
This paper investigates model robustness in reinforcement learning (RL) to reduce the sim-to-real gap in practice. We adopt the framework of distributionally robust Markov decision processes (RMDPs), aimed at learning a policy that optimizes the worst-case performance when the deployed environment falls within a prescribed uncertainty set around the nominal MDP. Despite recent efforts, the sample complexity of RMDPs remained mostly unsettled regardless of the uncertainty set in use. It was unclear if distributional robustness bears any statistical consequences when benchmarked against standard RL. Assuming access to a generative model that draws samples based on the nominal MDP, we characterize the sample complexity of RMDPs when the uncertainty set is specified via either the total variation (TV) distance or $\chi^2$ divergence. The algorithm studied here is a model-based method called {\em distributionally robust value iteration}, which is shown to be near-optimal for the full range of uncertainty levels. Somewhat surprisingly, our results uncover that RMDPs are not necessarily easier or harder to learn than standard MDPs. The statistical consequence incurred by the robustness requirement depends heavily on the size and shape of the uncertainty set: in the case w.r.t.~the TV distance, the minimax sample complexity of RMDPs is always smaller than that of standard MDPs; in the case w.r.t.~the $\chi^2$ divergence, the sample complexity of RMDPs can often far exceed the standard MDP counterpart.
The Evidential regression network (ENet) estimates a continuous target and its predictive uncertainty without costly Bayesian model averaging. However, it is possible that the target is inaccurately predicted due to the gradient shrinkage problem of the original loss function of the ENet, the negative log marginal likelihood (NLL) loss. In this paper, the objective is to improve the prediction accuracy of the ENet while maintaining its efficient uncertainty estimation by resolving the gradient shrinkage problem. A multi-task learning (MTL) framework, referred to as MT-ENet, is proposed to accomplish this aim. In the MTL, we define the Lipschitz modified mean squared error (MSE) loss function as another loss and add it to the existing NLL loss. The Lipschitz modified MSE loss is designed to mitigate the gradient conflict with the NLL loss by dynamically adjusting its Lipschitz constant. By doing so, the Lipschitz MSE loss does not disturb the uncertainty estimation of the NLL loss. The MT-ENet enhances the predictive accuracy of the ENet without losing uncertainty estimation capability on the synthetic dataset and real-world benchmarks, including drug-target affinity (DTA) regression. Furthermore, the MT-ENet shows remarkable calibration and out-of-distribution detection capability on the DTA benchmarks.
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