Mixtures of Bivariate von Mises Distributions with Applications to Modelling of Protein Dihedral Angles

The modelling of empirically observed data is commonly done using mixtures of probability distributions. In order to model angular data, directional probability distributions such as the bivariate von Mises (BVM) is typically used. The critical task involved in mixture modelling is to determine the optimal number of component probability distributions. We employ the Bayesian information-theoretic principle of minimum message length (MML) to distinguish mixture models by balancing the trade-off between the model's complexity and its goodness-of-fit to the data. We consider the problem of modelling angular data resulting from the spatial arrangement of protein structures using BVM distributions. The main contributions of the paper include the development of the mixture modelling apparatus along with the MML estimation of the parameters of the BVM distribution. We demonstrate that statistical inference using the MML framework supersedes the traditional methods and offers a mechanism to objectively determine models that are of practical significance.

Modelling of directional data using Kent distributions

The modelling of data on a spherical surface requires the consideration of directional probability distributions. To model asymmetrically distributed data on a three-dimensional sphere, Kent distributions are often used. The moment estimates of the parameters are typically used in modelling tasks involving Kent distributions. However, these lack a rigorous statistical treatment. The focus of the paper is to introduce a Bayesian estimation of the parameters of the Kent distribution which has not been carried out in the literature, partly because of its complex mathematical form. We employ the Bayesian information-theoretic paradigm of Minimum Message Length (MML) to bridge this gap and derive reliable estimators. The inferred parameters are subsequently used in mixture modelling of Kent distributions. The problem of inferring the suitable number of mixture components is also addressed using the MML criterion. We demonstrate the superior performance of the derived MML-based parameter estimates against the traditional estimators. We apply the MML principle to infer mixtures of Kent distributions to model empirical data corresponding to protein conformations. We demonstrate the effectiveness of Kent models to act as improved descriptors of protein structural data as compared to commonly used von Mises-Fisher distributions.

Minimum message length estimation of mixtures of multivariate Gaussian and von Mises-Fisher distributions

Mixture modelling involves explaining some observed evidence using a combination of probability distributions. The crux of the problem is the inference of an optimal number of mixture components and their corresponding parameters. This paper discusses unsupervised learning of mixture models using the Bayesian Minimum Message Length (MML) criterion. To demonstrate the effectiveness of search and inference of mixture parameters using the proposed approach, we select two key probability distributions, each handling fundamentally different types of data: the multivariate Gaussian distribution to address mixture modelling of data distributed in Euclidean space, and the multivariate von Mises-Fisher (vMF) distribution to address mixture modelling of directional data distributed on a unit hypersphere. The key contributions of this paper, in addition to the general search and inference methodology, include the derivation of MML expressions for encoding the data using multivariate Gaussian and von Mises-Fisher distributions, and the analytical derivation of the MML estimates of the parameters of the two distributions. Our approach is tested on simulated and real world data sets. For instance, we infer vMF mixtures that concisely explain experimentally determined three-dimensional protein conformations, providing an effective null model description of protein structures that is central to many inference problems in structural bioinformatics. The experimental results demonstrate that the performance of our proposed search and inference method along with the encoding schemes improve on the state of the art mixture modelling techniques.