Bayesian Neural Networks (BNNs) place priors over the parameters in a neural network. Inference in BNNs, however, is difficult; all inference methods for BNNs are approximate. In this work, we empirically compare the quality of predictive uncertainty estimates for 10 common inference methods on both regression and classification tasks. Our experiments demonstrate that commonly used metrics (e.g. test log-likelihood) can be misleading. Our experiments also indicate that inference innovations designed to capture structure in the posterior do not necessarily produce high quality posterior approximations.
In literature, posteriors for Bayesian Neural Network models obtained by Hamiltonian Monte Carlo (HMC) @cite_12 are frequently used as ground truth. However, HMC scales poorly on high dimensional parameter space and large datasets @cite_0 @cite_4 . Mini-batched versions of HMC, such as Stochastic Gradient Langevin Dynamics (SGLD) @cite_0 and Stochastic Gadient HMC @cite_5 , have been introduced to address the issue of scalability. However, these methods still suffer from lower mixing rate and are not theoretically guaranteed to converge to the true posterior when model assumptions are not met (e.g. when the true model of the gradient noise is not well-estimated).
@cite_0 @cite_5 @cite_4 @cite_12
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Hamiltonian Monte Carlo (HMC) sampling methods provide a mechanism for defining distant proposals with high acceptance probabilities in a Metropolis-Hastings framework, enabling more efficient exploration of the state space than standard random-walk proposals. The popularity of such methods has grown significantly in recent years. However, a limitation of HMC methods is the required gradient computation for simulation of the Hamiltonian dynamical system--such computation is infeasible in problems involving a large sample size or streaming data. Instead, we must rely on a noisy gradient estimate computed from a subset of the data. In this paper, we explore the properties of such a stochastic gradient HMC approach. Surprisingly, the natural implementation of the stochastic approximation can be arbitrarily bad. To address this problem we introduce a variant that uses second-order Langevin dynamics with a friction term that counteracts the effects of the noisy gradient, maintaining the desired target distribution as the invariant distribution. Results on simulated data validate our theory. We also provide an application of our methods to a classification task using neural networks and to online Bayesian matrix factorization. Hamiltonian Monte Carlo (HMC) is a widely deployed method to sample from high-dimensional distributions in Statistics and Machine learning. HMC is known to run very efficiently in practice and its popular second-order "leapfrog" implementation has long been conjectured to run in @math gradient evaluations. Here we show that this conjecture is true when sampling from strongly log-concave target distributions that satisfy a weak third-order regularity property associated with the input data. Our regularity condition is weaker than the Lipschitz Hessian property and allows us to show faster convergence bounds for a much larger class of distributions than would be possible with the usual Lipschitz Hessian constant alone. Important distributions that satisfy our regularity condition include posterior distributions used in Bayesian logistic regression for which the data satisfies an "incoherence" property. Our result compares favorably with the best available bounds for the class of strongly log-concave distributions, which grow like @math gradient evaluations with the dimension. Moreover, our simulations on synthetic data suggest that, when our regularity condition is satisfied, leapfrog HMC performs better than its competitors -- both in terms of accuracy and in terms of the number of gradient evaluations it requires. Recent advances in Bayesian learning with large-scale data have witnessed emergence of stochastic gradient MCMC algorithms (SG-MCMC), such as stochastic gradient Langevin dynamics (SGLD), stochastic gradient Hamiltonian MCMC (SGHMC), and the stochastic gradient thermostat. While finite-time convergence properties of the SGLD with a 1st-order Euler integrator have recently been studied, corresponding theory for general SG-MCMCs has not been explored. In this paper we consider general SG-MCMCs with high-order integrators, and develop theory to analyze finite-time convergence properties and their asymptotic invariant measures. Our theoretical results show faster convergence rates and more accurate invariant measures for SG-MCMCs with higher-order integrators. For example, with the proposed efficient 2nd-order symmetric splitting integrator, the mean square error (MSE) of the posterior average for the SGHMC achieves an optimal convergence rate of L-4 5 at L iterations, compared to L-2 3 for the SGHMC and SGLD with 1st-order Euler integrators. Furthermore, convergence results of decreasing-step-size SG-MCMCs are also developed, with the same convergence rates as their fixed-step-size counterparts for a specific decreasing sequence. Experiments on both synthetic and real datasets verify our theory, and show advantages of the proposed method in two large-scale real applications. Recently, Stochastic Gradient Markov Chain Monte Carlo (SG-MCMC) methods have been proposed for scaling up Monte Carlo computations to large data problems. Whilst these approaches have proven useful in many applications, vanilla SG-MCMC might suffer from poor mixing rates when random variables exhibit strong couplings under the target densities or big scale differences. In this study, we propose a novel SG-MCMC method that takes the local geometry into account by using ideas from Quasi-Newton optimization methods. These second order methods directly approximate the inverse Hessian by using a limited history of samples and their gradients. Our method uses dense approximations of the inverse Hessian while keeping the time and memory complexities linear with the dimension of the problem. We provide a formal theoretical analysis where we show that the proposed method is asymptotically unbiased and consistent with the posterior expectations. We illustrate the effectiveness of the approach on both synthetic and real datasets. Our experiments on two challenging applications show that our method achieves fast convergence rates similar to Riemannian approaches while at the same time having low computational requirements similar to diagonal preconditioning approaches.