Pulido, Manuel, vanLeeuwen, Peter Jan, Posselt, Derek J.

Recently, some works have suggested methods to combine variational probabilistic inference with Monte Carlo sampling. One promising approach is via local optimal transport. In this approach, a gradient steepest descent method based on local optimal transport principles is formulated to transform deterministically point samples from an intermediate density to a posterior density. The local mappings that transform the intermediate densities are embedded in a reproducing kernel Hilbert space (RKHS). This variational mapping method requires the evaluation of the log-posterior density gradient and therefore the adjoint of the observational operator. In this work, we evaluate nonlinear observational mappings in the variational mapping method using two approximations that avoid the adjoint, an ensemble based approximation in which the gradient is approximated by the particle covariances in the state and observational spaces the so-called ensemble space and an RKHS approximation in which the observational mapping is embedded in an RKHS and the gradient is derived there. The approximations are evaluated for highly nonlinear observational operators and in a low-dimensional chaotic dynamical system. The RKHS approximation is shown to be highly successful and superior to the ensemble approximation.

Chemists have developed mechanistic insight into numerous chemical reactions by thoroughly characterizing nonequilibrium species. Although methods to probe these processes are well established for molecules, analogous techniques for understanding intermediate structures in nanomaterials have been lacking. We monitor the shape evolution of individual anisotropic gold nanostructures as they are oxidatively etched in a graphene liquid cell with a controlled redox environment. Short-lived, nonequilibrium nanocrystals are observed, structurally analyzed, and rationalized through Monte Carlo simulations. Understanding these reaction trajectories provides important fundamental insight connecting high-energy nanocrystal morphologies to the development of kinetically stabilized surface features and demonstrates the importance of developing tools capable of probing short-lived nanoscale species at the single-particle level.

Wang, Yali, Chaib-draa, Brahim

We present a novel marginalized particle Gaussian process (MPGP) regression, which provides a fast, accurate online Bayesian filtering framework to model the latent function. Using a state space model established by the data construction procedure, our MPGP recursively filters out the estimation of hidden function values by a Gaussian mixture. Meanwhile, it provides a new online method for training hyperparameters with a number of weighted particles. We demonstrate the estimated performance of our MPGP on both simulated and real large data sets. The results show that our MPGP is a robust estimation algorithm with high computational efficiency, which outperforms other state-of-art sparse GP methods.

Coquelin, Pierre-arnaud, Deguest, Romain, Munos, Rémi

Our setting is a Partially Observable Markov Decision Process with continuous state, observation and action spaces. Decisions are based on a Particle Filter for estimating the belief state given past observations. We consider a policy gradient approach for parameterized policy optimization. For that purpose, we investigate sensitivity analysis of the performance measure with respect to the parameters of the policy, focusing on Finite Difference (FD) techniques. We show that the naive FD is subject to variance explosion because of the non-smoothness of the resampling procedure.

Dai, Bo, He, Niao, Dai, Hanjun, Song, Le

Bayesian methods are appealing in their flexibility in modeling complex data and ability in capturing uncertainty in parameters. However, when Bayes' rule does not result in tractable closed-form, most approximate inference algorithms lack either scalability or rigorous guarantees. To tackle this challenge, we propose a simple yet provable algorithm, \emph{Particle Mirror Descent} (PMD), to iteratively approximate the posterior density. PMD is inspired by stochastic functional mirror descent where one descends in the density space using a small batch of data points at each iteration, and by particle filtering where one uses samples to approximate a function. We prove result of the first kind that, with $m$ particles, PMD provides a posterior density estimator that converges in terms of $KL$-divergence to the true posterior in rate $O(1/\sqrt{m})$. We demonstrate competitive empirical performances of PMD compared to several approximate inference algorithms in mixture models, logistic regression, sparse Gaussian processes and latent Dirichlet allocation on large scale datasets.