We explore the efficient estimation of statistical quantities, particularly rare event probabilities, for stochastic reaction networks. To this end, we propose a novel importance sampling (IS) approach to improve the efficiency of Monte Carlo (MC) estimators when based on an approximate tau-leap scheme. The crucial step in IS is choosing an appropriate change of measure for achieving substantial variance reduction. Based on an original connection between finding the optimal IS parameters within a class of probability measures and a stochastic optimal control (SOC) formulation, we propose an automated approach to obtain an efficient path-dependent measure change. The optimal IS parameters are obtained by solving a variance minimization problem. We derive an associated backward equation solved by these optimal parameters. Given the challenge of analytically solving this backward equation, we propose a numerical dynamic programming algorithm to approximate the optimal control parameters. In the one-dimensional case, our numerical results show that the variance of our proposed estimator decays at a rate of $\mathcal{O}(\Delta t)$ for a step size of $\Delta t$, compared to $\mathcal{O}(1)$ for a standard MC estimator. For a given prescribed error tolerance, $\text{TOL}$, this implies an improvement in the computational complexity to become $\mathcal{O}(\text{TOL}^{-2})$ instead of $\mathcal{O}(\text{TOL}^{-3})$ when using a standard MC estimator. To mitigate the curse of dimensionality issue caused by solving the backward equation in the multi-dimensional case, we propose an alternative learning-based method that approximates the value function using a neural network, the parameters of which are determined via a stochastic optimization algorithm. Our numerical experiments demonstrate that our learning-based IS approach substantially reduces the variance of the MC estimator.
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The Stochastic Extragradient (SEG) method is one of the most popular algorithms for solving min-max optimization and variational inequalities problems (VIP) appearing in various machine learning tasks. However, several important questions regarding the convergence properties of SEG are still open, including the sampling of stochastic gradients, mini-batching, convergence guarantees for the monotone finite-sum variational inequalities with possibly non-monotone terms, and others. To address these questions, in this paper, we develop a novel theoretical framework that allows us to analyze several variants of SEG in a unified manner. Besides standard setups, like Same-Sample SEG under Lipschitzness and monotonicity or Independent-Samples SEG under uniformly bounded variance, our approach allows us to analyze variants of SEG that were never explicitly considered in the literature before. Notably, we analyze SEG with arbitrary sampling which includes importance sampling and various mini-batching strategies as special cases. Our rates for the new variants of SEG outperform the current state-of-the-art convergence guarantees and rely on less restrictive assumptions.
This paper discusses the estimation of the generalization gap, the difference between a generalization error and an empirical error, for overparameterized models (e.g., neural networks). We first show that a functional variance, a key concept in defining a widely-applicable information criterion, characterizes the generalization gap even in overparameterized settings where a conventional theory cannot be applied. We also propose a computationally efficient approximation of the function variance, the Langevin approximation of the functional variance (Langevin FV). This method leverages only the $1$st-order gradient of the squared loss function, without referencing the $2$nd-order gradient; this ensures that the computation is efficient and the implementation is consistent with gradient-based optimization algorithms. We demonstrate the Langevin FV numerically by estimating the generalization gaps of overparameterized linear regression and non-linear neural network models.
We study the problem of learning classification functions from noiseless training samples, under the assumption that the decision boundary is of a certain regularity. We establish universal lower bounds for this estimation problem, for general classes of continuous decision boundaries. For the class of locally Barron-regular decision boundaries, we find that the optimal estimation rates are essentially independent of the underlying dimension and can be realized by empirical risk minimization methods over a suitable class of deep neural networks. These results are based on novel estimates of the $L^1$ and $L^\infty$ entropies of the class of Barron-regular functions.
We study the problem of learning in the stochastic shortest path (SSP) setting, where an agent seeks to minimize the expected cost accumulated before reaching a goal state. We design a novel model-based algorithm EB-SSP that carefully skews the empirical transitions and perturbs the empirical costs with an exploration bonus to guarantee both optimism and convergence of the associated value iteration scheme. We prove that EB-SSP achieves the minimax regret rate $\widetilde{O}(B_{\star} \sqrt{S A K})$, where $K$ is the number of episodes, $S$ is the number of states, $A$ is the number of actions and $B_{\star}$ bounds the expected cumulative cost of the optimal policy from any state, thus closing the gap with the lower bound. Interestingly, EB-SSP obtains this result while being parameter-free, i.e., it does not require any prior knowledge of $B_{\star}$, nor of $T_{\star}$ which bounds the expected time-to-goal of the optimal policy from any state. Furthermore, we illustrate various cases (e.g., positive costs, or general costs when an order-accurate estimate of $T_{\star}$ is available) where the regret only contains a logarithmic dependence on $T_{\star}$, thus yielding the first horizon-free regret bound beyond the finite-horizon MDP setting.
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.
Stochastic gradient Markov chain Monte Carlo (SGMCMC) has become a popular method for scalable Bayesian inference. These methods are based on sampling a discrete-time approximation to a continuous time process, such as the Langevin diffusion. When applied to distributions defined on a constrained space, such as the simplex, the time-discretisation error can dominate when we are near the boundary of the space. We demonstrate that while current SGMCMC methods for the simplex perform well in certain cases, they struggle with sparse simplex spaces; when many of the components are close to zero. However, most popular large-scale applications of Bayesian inference on simplex spaces, such as network or topic models, are sparse. We argue that this poor performance is due to the biases of SGMCMC caused by the discretization error. To get around this, we propose the stochastic CIR process, which removes all discretization error and we prove that samples from the stochastic CIR process are asymptotically unbiased. Use of the stochastic CIR process within a SGMCMC algorithm is shown to give substantially better performance for a topic model and a Dirichlet process mixture model than existing SGMCMC approaches.
We propose a new method of estimation in topic models, that is not a variation on the existing simplex finding algorithms, and that estimates the number of topics K from the observed data. We derive new finite sample minimax lower bounds for the estimation of A, as well as new upper bounds for our proposed estimator. We describe the scenarios where our estimator is minimax adaptive. Our finite sample analysis is valid for any number of documents (n), individual document length (N_i), dictionary size (p) and number of topics (K), and both p and K are allowed to increase with n, a situation not handled well by previous analyses. We complement our theoretical results with a detailed simulation study. We illustrate that the new algorithm is faster and more accurate than the current ones, although we start out with a computational and theoretical disadvantage of not knowing the correct number of topics K, while we provide the competing methods with the correct value in our simulations.
In this work, we consider the distributed optimization of non-smooth convex functions using a network of computing units. We investigate this problem under two regularity assumptions: (1) the Lipschitz continuity of the global objective function, and (2) the Lipschitz continuity of local individual functions. Under the local regularity assumption, we provide the first optimal first-order decentralized algorithm called multi-step primal-dual (MSPD) and its corresponding optimal convergence rate. A notable aspect of this result is that, for non-smooth functions, while the dominant term of the error is in $O(1/\sqrt{t})$, the structure of the communication network only impacts a second-order term in $O(1/t)$, where $t$ is time. In other words, the error due to limits in communication resources decreases at a fast rate even in the case of non-strongly-convex objective functions. Under the global regularity assumption, we provide a simple yet efficient algorithm called distributed randomized smoothing (DRS) based on a local smoothing of the objective function, and show that DRS is within a $d^{1/4}$ multiplicative factor of the optimal convergence rate, where $d$ is the underlying dimension.
We provide initial seedings to the Quick Shift clustering algorithm, which approximate the locally high-density regions of the data. Such seedings act as more stable and expressive cluster-cores than the singleton modes found by Quick Shift. We establish statistical consistency guarantees for this modification. We then show strong clustering performance on real datasets as well as promising applications to image segmentation.
In this paper, we study the optimal convergence rate for distributed convex optimization problems in networks. We model the communication restrictions imposed by the network as a set of affine constraints and provide optimal complexity bounds for four different setups, namely: the function $F(\xb) \triangleq \sum_{i=1}^{m}f_i(\xb)$ is strongly convex and smooth, either strongly convex or smooth or just convex. Our results show that Nesterov's accelerated gradient descent on the dual problem can be executed in a distributed manner and obtains the same optimal rates as in the centralized version of the problem (up to constant or logarithmic factors) with an additional cost related to the spectral gap of the interaction matrix. Finally, we discuss some extensions to the proposed setup such as proximal friendly functions, time-varying graphs, improvement of the condition numbers.
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