Konstantinos Gourgoulias

Konstantinos Gourgoulias, Markos A. Katsoulakis, Luc Rey-Bellet

We propose an information-theoretic approach to analyze the long-time behavior of numerical splitting schemes for stochastic dynamics, focusing primarily on Parallel Kinetic Monte Carlo (KMC) algorithms.Established methods for numerical operator splittings provide error estimates in finite-time regimes, in terms of the order of the local error and the associated commutator. Path-space information-theoretic tools such as the relative entropy rate (RER) allow us to control long-time error through commutator calculations. Furthermore, they give rise to an a posteriori representation of the error which can thus be tracked in the course of a simulation. Another outcome of our analysis is the derivation of a path-space information criterion for comparison (and possibly design) of numerical schemes, in analogy to classical information criteria for model selection and discrimination. In the context of Parallel KMC, our analysis allows us to select schemes with improved numerical error and more efficient processor communication. We expect that such a path-space information perspective on numerical methods will be broadly applicable in stochastic dynamics, both for the finite and the long-time regime.

Laura Douglas, Iliyan Zarov, Konstantinos Gourgoulias et al.

We consider the problem of inference in a causal generative model where the set of available observations differs between data instances. We show how combining samples drawn from the graphical model with an appropriate masking function makes it possible to train a single neural network to approximate all the corresponding conditional marginal distributions and thus amortize the cost of inference. We further demonstrate that the efficiency of importance sampling may be improved by basing proposals on the output of the neural network. We also outline how the same network can be used to generate samples from an approximate joint posterior via a chain decomposition of the graph.