Peter J. Rousseeuw

Jakob Raymaekers, Peter J. Rousseeuw, Tim Verdonck et al.

Linear model trees are regression trees that incorporate linear models in the leaf nodes. This preserves the intuitive interpretation of decision trees and at the same time enables them to better capture linear relationships, which is hard for standard decision trees. But most existing methods for fitting linear model trees are time consuming and therefore not scalable to large data sets. In addition, they are more prone to overfitting and extrapolation issues than standard regression trees. In this paper we introduce PILOT, a new algorithm for linear model trees that is fast, regularized, stable and interpretable. PILOT trains in a greedy fashion like classic regression trees, but incorporates an $L^2$ boosting approach and a model selection rule for fitting linear models in the nodes. The abbreviation PILOT stands for $PI$ecewise $L$inear $O$rganic $T$ree, where `organic' refers to the fact that no pruning is carried out. PILOT has the same low time and space complexity as CART without its pruning. An empirical study indicates that PILOT tends to outperform standard decision trees and other linear model trees on a variety of data sets. Moreover, we prove its consistency in an additive model setting under weak assumptions. When the data is generated by a linear model, the convergence rate is polynomial.

Fabio Centofanti, Mia Hubert, Peter J. Rousseeuw

The sample covariance matrix is a cornerstone of multivariate statistics, but it is highly sensitive to outliers. These can be casewise outliers, such as cases belonging to a different population, or cellwise outliers, which are deviating cells (entries) of the data matrix. Recently some robust covariance estimators have been developed that can handle both types of outliers, but their computation is only feasible up to at most 20 dimensions. To remedy this we propose the cellRCov method, a robust covariance estimator that simultaneously handles casewise outliers, cellwise outliers, and missing data. It relies on a decomposition of the covariance on principal and orthogonal subspaces, leveraging recent work on robust PCA. It also employs a ridge-type regularization to stabilize the estimated covariance matrix. We establish some theoretical properties of cellRCov, including its casewise and cellwise influence functions as well as consistency and asymptotic normality. A simulation study demonstrates the superior performance of cellRCov in contaminated and missing data scenarios. Furthermore, its practical utility is illustrated in a real-world application to anomaly detection. We also construct and illustrate the cellRCCA method for robust and regularized canonical correlation analysis.

Can Hakan Dağıdır, Mia Hubert, Peter J. Rousseeuw

A new anomaly detection method called kernel outlier detection (KOD) is proposed. It is designed to address challenges of outlier detection in high-dimensional settings. The aim is to overcome limitations of existing methods, such as dependence on distributional assumptions or on hyperparameters that are hard to tune. KOD starts with a kernel transformation, followed by a projection pursuit approach. Its novelties include a new ensemble of directions to search over, and a new way to combine results of different direction types. This provides a flexible and lightweight approach for outlier detection. Our empirical evaluations illustrate the effectiveness of KOD on three small datasets with challenging structures, and on four large benchmark datasets.

Jakob Raymaekers, Peter J. Rousseeuw, Thomas Servotte et al.

Random forests are widely used in regression. However, the decision trees used as base learners are poor approximators of linear relationships. To address this limitation we propose RaFFLE (Random Forest Featuring Linear Extensions), a novel framework that integrates the recently developed PILOT trees (Piecewise Linear Organic Trees) as base learners within a random forest ensemble. PILOT trees combine the computational efficiency of traditional decision trees with the flexibility of linear model trees. To ensure sufficient diversity of the individual trees, we introduce an adjustable regularization parameter and use node-level feature sampling. These modifications improve the accuracy of the forest. We establish theoretical guarantees for the consistency of RaFFLE under weak conditions, and its faster convergence when the data are generated by a linear model. Empirical evaluations on 136 regression datasets demonstrate that RaFFLE outperforms the classical CART and random forest methods, the regularized linear methods Lasso and Ridge, and the state-of-the-art XGBoost algorithm, across both linear and nonlinear datasets. By balancing predictive accuracy and computational efficiency, RaFFLE proves to be a versatile tool for tackling a wide variety of regression problems.

Jakob Raymaekers, Peter J. Rousseeuw

Classification by neural nets and by tree-based methods are powerful tools of machine learning. There exist interesting visualizations of the inner workings of these and other classifiers. Here we pursue a different goal, which is to visualize the cases being classified, either in training data or in test data. An important aspect is whether a case has been classified to its given class (label) or whether the classifier wants to assign it to different class. This is reflected in the (conditional and posterior) probability of the alternative class (PAC). A high PAC indicates label bias, i.e. the possibility that the case was mislabeled. The PAC is used to construct a silhouette plot which is similar in spirit to the silhouette plot for cluster analysis (Rousseeuw, 1987). The average silhouette width can be used to compare different classifications of the same dataset. We will also draw quasi residual plots of the PAC versus a data feature, which may lead to more insight in the data. One of these data features is how far each case lies from its given class. The graphical displays are illustrated and interpreted on benchmark data sets containing images, mixed features, and tweets.

Joachim Schreurs, Iwein Vranckx, Mia Hubert et al.

The minimum regularized covariance determinant method (MRCD) is a robust estimator for multivariate location and scatter, which detects outliers by fitting a robust covariance matrix to the data. Its regularization ensures that the covariance matrix is well-conditioned in any dimension. The MRCD assumes that the non-outlying observations are roughly elliptically distributed, but many datasets are not of that form. Moreover, the computation time of MRCD increases substantially when the number of variables goes up, and nowadays datasets with many variables are common. The proposed Kernel Minimum Regularized Covariance Determinant (KMRCD) estimator addresses both issues. It is not restricted to elliptical data because it implicitly computes the MRCD estimates in a kernel induced feature space. A fast algorithm is constructed that starts from kernel-based initial estimates and exploits the kernel trick to speed up the subsequent computations. Based on the KMRCD estimates, a rule is proposed to flag outliers. The KMRCD algorithm performs well in simulations, and is illustrated on real-life data.