Now, since as mentioned above the KL divergence is a non-negative quantity, from Eq. S2 we have

The central challenge in probabilistic inference is numerical integration, to average over ensembles of models or unknown (hyper-)parameters (for example to compute the marginal likelihood or a partition function).

The central challenge in probabilistic inference is numerical integration, to average over ensembles of models or unknown (hyper-)parameters (for example to compute the marginal likelihood or a partition function).

Riemannian manifolds provide a principled way to model nonlinear geometric structure inherent in data. A Riemannian metric on said manifolds determines geometry-aware shortest paths and provides the means to define statistical models accordingly. However, these operations are typically computationally demanding. To ease this computational burden, we advocate probabilistic numerical methods for Riemannian statistics. In particular, we focus on Bayesian quadrature (BQ) to numerically compute integrals over normal laws on Riemannian manifolds learned from data. In this task, each function evaluation relies on the solution of an expensive initial value problem. We show that by leveraging both prior knowledge and an active exploration scheme, BQ significantly reduces the number of required evaluations and thus outperforms Monte Carlo methods on a wide range of integration problems. As a concrete application, we highlight the merits of adopting Riemannian geometry with our proposed framework on a nonlinear dataset from molecular dynamics.

Quadrature is the problem of estimating intractable integrals, a problem that arises in many Bayesian machine learning settings. We present an improved Bayesian framework for estimating intractable integrals of specific kinds of constrained integrands. We derive the necessary approximation scheme for a specific and especially useful instantiation of this framework: the use of a log transformation to model non-negative integrands. We also propose a novel method for optimizing the hyperparameters associated with this framework; we optimize the hyperparameters in the original space of the integrand as opposed to in the transformed space, resulting in a model that better explains the actual data. Experiments on both synthetic and real-world data demonstrate that the proposed framework achieves more-accurate estimates using less wall-clock time than previously preposed Bayesian quadrature procedures for non-negative integrands.