Kernel discriminant analysis and clustering with parsimonious Gaussian process models

This work presents a family of parsimonious Gaussian process models which allow to build, from a finite sample, a model-based classifier in an infinite dimensional space. The proposed parsimonious models are obtained by constraining the eigen-decomposition of the Gaussian processes modeling each class. This allows in particular to use non-linear mapping functions which project the observations into infinite dimensional spaces. It is also demonstrated that the building of the classifier can be directly done from the observation space through a kernel function. The proposed classification method is thus able to classify data of various types such as categorical data, functional data or networks. Furthermore, it is possible to classify mixed data by combining different kernels. The methodology is as well extended to the unsupervised classification case. Experimental results on various data sets demonstrate the effectiveness of the proposed method

The pharmacophore kernel for virtual screening with support vector machines

We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-points pharmacophores present in the 3D structures of molecul es, a set of molecular features known to be particularly relevant for virtual screening applications. We present a computationally demanding exact implementation of these kernels, as well as fast approximations related to the classical fingerprint-based approa ches. Experimental results suggest that this new approach outperforms state-of-the-art algorithms based on the 2D structure of mol ecules for the detection of inhibitors of several drug targets

A novel Boolean kernels family for categorical data

Kernel based classifiers, such as SVM, are considered state-of-the-art algorithms and are widely used on many classification tasks. However, this kind of methods are hardly interpretable and for this reason they are often considered as black-box models. In this paper, we propose a new family of Boolean kernels for categorical data where features correspond to propositional formulas applied to the input variables. The idea is to create human-readable features to ease the extraction of interpretation rules directly from the embedding space. Experiments on artificial and benchmark datasets show the effectiveness of the proposed family of kernels with respect to established ones, such as RBF, in terms of classification accuracy

Modeling Binary Time Series Using Gaussian Processes with Application to Predicting Sleep States

Motivated by the problem of predicting sleep states, we develop a mixed effects model for binary time series with a stochastic component represented by a Gaussian process. The fixed component captures the effects of covariates on the binary-valued response. The Gaussian process captures the residual variations in the binary response that are not explained by covariates and past realizations. We develop a frequentist modeling framework that provides efficient inference and more accurate predictions. Results demonstrate the advantages of improved prediction rates over existing approaches such as logistic regression, generalized additive mixed model, models for ordinal data, gradient boosting, decision tree and random forest. Using our proposed model, we show that previous sleep state and heart rates are significant predictors for future sleep states. Simulation studies also show that our proposed method is promising and robust. To handle computational complexity, we utilize Laplace approximation, golden section search and successive parabolic interpolation. With this paper, we also submit an R-package (HIBITS) that implements the proposed procedure.Comment: Journal of Classification (2018