Recent advances in computationally efficient non-myopic Bayesian optimization offer improved query efficiency over traditional myopic methods like expected improvement, with only a modest increase in computational cost. These advances have been largely limited to unconstrained BO methods with only a few exceptions which require heavy computation. For instance, one existing multi-step lookahead constrained BO method (Lam & Willcox, 2017) relies on computationally expensive unreliable brute force derivative-free optimization of a Monte Carlo rollout acquisition function. Methods that use the reparameterization trick for more efficient derivative-based optimization of non-myopic acquisition functions in the unconstrained setting, like sample average approximation and infinitesimal perturbation analysis, do not extend: constraints introduce discontinuities in the sampled acquisition function surface. Moreover, we argue here that being non-myopic is even more important in constrained problems because fear of violating constraints pushes myopic methods away from sampling the boundary between feasible and infeasible regions, slowing the discovery of optimal solutions with tight constraints. In this paper, we propose a computationally efficient two-step lookahead constrained Bayesian optimization acquisition function (2-OPT-C) supporting both sequential and batch settings. To enable fast acquisition function optimization, we develop a novel likelihood ratio-based unbiased estimator of the gradient of the two-step optimal acquisition function that does not use the reparameterization trick. In numerical experiments, 2-OPT-C typically improves query efficiency by 2x or more over previous methods, and in some cases by 10x or more.

By providing a simple and efficient way of computing low-variance gradients of continuous random variables, the reparameterization trick has become the technique of choice for training a variety of latent variable models. However, it is not applicable to a number of important continuous distributions. We introduce an alternative approach to computing reparameterization gradients based on implicit differentiation and demonstrate its broader applicability by applying it to Gamma, Beta, Dirichlet, and von Mises distributions, which cannot be used with the classic reparameterization trick. Our experiments show that the proposed approach is faster and more accurate than the existing gradient estimators for these distributions.

Variational Auto-Encoders (VAE) have become very popular techniques to perform inference and learning in latent variable models as they allow us to leverage the rich representational power of neural networks to obtain flexible approximations of the posterior of latent variables as well as tight evidence lower bounds (ELBO). Combined with stochastic variational inference, this provides a methodology scaling to large datasets. However, for this methodology to be practically efficient, it is necessary to obtain low-variance unbiased estimators of the ELBO and its gradients with respect to the parameters of interest. While the use of Markov chain Monte Carlo (MCMC) techniques such as Hamiltonian Monte Carlo (HMC) has been previously suggested to achieve this [23, 26], the proposed methods require specifying reverse kernels which have a large impact on performance. Additionally, the resulting unbiased estimator of the ELBO for most MCMC kernels is typically not amenable to the reparameterization trick. We show here how to optimally select reverse kernels in this setting and, by building upon Hamiltonian Importance Sampling (HIS) [17], we obtain a scheme that provides low-variance unbiased estimators of the ELBO and its gradients using the reparameterization trick. This allows us to develop a Hamiltonian Variational Auto-Encoder (HVAE). This method can be re-interpreted as a target-informed normalizing flow [20] which, within our context, only requires a few evaluations of the gradient of the sampled likelihood and trivial Jacobian calculations at each iteration.

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We show that adversarial training is unnecessary and sometimes counter-productive; we instead cast invariant representation learning asasingle information-theoretic objectivethat can bedirectly optimized.

A.1 Experimental Setting for Skin Lesion Classification T ask A.2 Experimental Setting for Spinal Cord Gray Matter Segmentation T ask The results are shown in Table 1 (a). The results are shown in Table 1 (b). Focal loss for dense object detection.