Non-parametric Bayesian modeling of complex networks

Modeling structure in complex networks using Bayesian non-parametrics makes it possible to specify flexible model structures and infer the adequate model complexity from the observed data. This paper provides a gentle introduction to non-parametric Bayesian modeling of complex networks: Using an infinite mixture model as running example we go through the steps of deriving the model as an infinite limit of a finite parametric model, inferring the model parameters by Markov chain Monte Carlo, and checking the model's fit and predictive performance. We explain how advanced non-parametric models for complex networks can be derived and point out relevant literature

Bayesian Dropout

Dropout has recently emerged as a powerful and simple method for training neural networks preventing co-adaptation by stochastically omitting neurons. Dropout is currently not grounded in explicit modelling assumptions which so far has precluded its adoption in Bayesian modelling. Using Bayesian entropic reasoning we show that dropout can be interpreted as optimal inference under constraints. We demonstrate this on an analytically tractable regression model providing a Bayesian interpretation of its mechanism for regularizing and preventing co-adaptation as well as its connection to other Bayesian techniques. We also discuss two general approximate techniques for applying Bayesian dropout for general models, one based on an analytical approximation and the other on stochastic variational techniques. These techniques are then applied to a Baysian logistic regression problem and are shown to improve performance as the model become more misspecified. Our framework roots dropout as a theoretically justified and practical tool for statistical modelling allowing Bayesians to tap into the benefits of dropout training.Comment: 21 pages, 3 figures. Manuscript prepared 2014 and awaiting submissio

The Infinite Degree Corrected Stochastic Block Model

In Stochastic blockmodels, which are among the most prominent statistical models for cluster analysis of complex networks, clusters are defined as groups of nodes with statistically similar link probabilities within and between groups. A recent extension by Karrer and Newman incorporates a node degree correction to model degree heterogeneity within each group. Although this demonstrably leads to better performance on several networks it is not obvious whether modelling node degree is always appropriate or necessary. We formulate the degree corrected stochastic blockmodel as a non-parametric Bayesian model, incorporating a parameter to control the amount of degree correction which can then be inferred from data. Additionally, our formulation yields principled ways of inferring the number of groups as well as predicting missing links in the network which can be used to quantify the model's predictive performance. On synthetic data we demonstrate that including the degree correction yields better performance both on recovering the true group structure and predicting missing links when degree heterogeneity is present, whereas performance is on par for data with no degree heterogeneity within clusters. On seven real networks (with no ground truth group structure available) we show that predictive performance is about equal whether or not degree correction is included; however, for some networks significantly fewer clusters are discovered when correcting for degree indicating that the data can be more compactly explained by clusters of heterogenous degree nodes.Comment: Originally presented at the Complex Networks workshop NIPS 201

Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update network which allows the information exchanged between atoms to depend on the hidden state of the receiving atom. We benchmark the proposed model on three publicly available datasets (QM9, The Materials Project and OQMD) and show that the proposed model yields superior prediction of formation energies and other properties on all three datasets in comparison with the best published results. Furthermore we investigate different methods for constructing the graph used to represent crystalline structures and we find that using a graph based on K-nearest neighbors achieves better prediction accuracy than using maximum distance cutoff or the Voronoi tessellation graph

Nonnegative Matrix Factorization with Gaussian Process Priors

We present a general method for including prior knowledge in a nonnegative matrix factorization (NMF), based on Gaussian process priors. We assume that the nonnegative factors in the NMF are linked by a strictly increasing function to an underlying Gaussian process specified by its covariance function. This allows us to find NMF decompositions that agree with our prior knowledge of the distribution of the factors, such as sparseness, smoothness, and symmetries. The method is demonstrated with an example from chemical shift brain imaging