arXiv subjects

Nicholas Zabaras

Publications and source records attributed to Nicholas Zabaras.

21 records · Page 2Linked to original sources

arXiv2018

Bayesian Deep Convolutional Encoder-Decoder Networks for Surrogate Modeling and Uncertainty Quantification

We are interested in the development of surrogate models for uncertainty quantification and propagation in problems governed by stochastic PDEs using a deep convolutional encoder-decoder network in a similar fashion to approaches considered in deep learning for image-to-image regression tasks. Since normal neural networks are data intensive and cannot provide predictive uncertainty, we propose a Bayesian approach to convolutional neural nets. A recently introduced variational gradient descent algorithm based on Stein's method is scaled to deep convolutional networks to perform approximate Bayesian inference on millions of uncertain network parameters. This approach achieves state of the art performance in terms of predictive accuracy and uncertainty quantification in comparison to other approaches in Bayesian neural networks as well as techniques that include Gaussian processes and ensemble methods even when the training data size is relatively small. To evaluate the performance of this approach, we consider standard uncertainty quantification benchmark problems including flow in heterogeneous media defined in terms of limited data-driven permeability realizations. The performance of the surrogate model developed is very good even though there is no underlying structure shared between the input (permeability) and output (flow/pressure) fields as is often the case in the image-to-image regression models used in computer vision problems. Studies are performed with an underlying stochastic input dimensionality up to $4,225$ where most other uncertainty quantification methods fail. Uncertainty propagation tasks are considered and the predictive output Bayesian statistics are compared to those obtained with Monte Carlo estimates.

physics.comp-ph↗

arXiv2016

Predictive Coarse-Graining

We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a probabilistic coarse-to-fine map. This corresponds to a directed probabilistic model where the coarse variables play the role of latent generators of the fine scale (all-atom) data. From an information-theoretic perspective, the framework proposed provides an improvement upon the relative entropy method and is capable of quantifying the uncertainty due to the information loss that unavoidably takes place during the CG process. Furthermore, it can be readily extended to a fully Bayesian model where various sources of uncertainties are reflected in the posterior of the model parameters. The latter can be used to produce not only point estimates of fine-scale reconstructions or macroscopic observables, but more importantly, predictive posterior distributions on these quantities. Predictive posterior distributions reflect the confidence of the model as a function of the amount of data and the level of coarse-graining. The issues of model complexity and model selection are seamlessly addressed by employing a hierarchical prior that favors the discovery of sparse solutions, revealing the most prominent features in the coarse-grained model. A flexible and parallelizable Monte Carlo - Expectation-Maximization (MC-EM) scheme is proposed for carrying out inference and learning tasks. A comparative assessment of the proposed methodology is presented for a lattice spin system and the SPC/E water model.

stat.ML↗

arXiv2014

Variational Reformulation of Bayesian Inverse Problems

The classical approach to inverse problems is based on the optimization of a misfit function. Despite its computational appeal, such an approach suffers from many shortcomings, e.g., non-uniqueness of solutions, modeling prior knowledge, etc. The Bayesian formalism to inverse problems avoids most of the difficulties encountered by the optimization approach, albeit at an increased computational cost. In this work, we use information theoretic arguments to cast the Bayesian inference problem in terms of an optimization problem. The resulting scheme combines the theoretical soundness of fully Bayesian inference with the computational efficiency of a simple optimization.

stat.ML↗