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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.

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.

Clustering non-Euclidean data is difficult, and one of the most used algorithms besides hierarchical clustering is the popular algorithm Partitioning Around Medoids (PAM), also simply referred to as k-medoids clustering. In Euclidean geometry the mean-as used in k-means-is a good estimator for the cluster center, but this does not exist for arbitrary dissimilarities. PAM uses the medoid instead, the object with the smallest dissimilarity to all others in the cluster. This notion of centrality can be used with any (dis-)similarity, and thus is of high relevance to many domains and applications. A key issue with PAM is its high run time cost. We propose modifications to the PAM algorithm that achieve an O(k)-fold speedup in the second ("SWAP") phase of the algorithm, but will still find the same results as the original PAM algorithm. If we relax the choice of swaps performed (while retaining comparable quality), we can further accelerate the algorithm by eagerly performing additional swaps in each iteration. With the substantially faster SWAP, we can now explore faster initialization strategies, because (i) the classic ("BUILD") initialization now becomes the bottleneck, and (ii) our swap is fast enough to compensate for worse starting conditions. We also show how the CLARA and CLARANS algorithms benefit from the proposed modifications. While we do not study the parallelization of our approach in this work, it can easily be combined with earlier approaches to use PAM and CLARA on big data (some of which use PAM as a subroutine, hence can immediately benefit from these improvements), where the performance with high k becomes increasingly important. In experiments on real data with k=100,200, we observed a 458x respectively 1191x speedup compared to the original PAM SWAP algorithm, making PAM applicable to larger data sets, and in particular to higher k.

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.

Classification is a major tool of statistics and machine learning. A classification method first processes a training set of objects with given classes (labels), with the goal of afterward assigning new objects to one of these classes. When running the resulting prediction method on the training data or on test data, it can happen that an object is predicted to lie in a class that differs from its given label. This is sometimes called label bias, and raises the question whether the object was mislabeled. The proposed class map reflects the probability that an object belongs to an alternative class, how far it is from the other objects in its given class, and whether some objects lie far from all classes. The goal is to visualize aspects of the classification results to obtain insight in the data. The display is constructed for discriminant analysis, the k-nearest neighbor classifier, support vector machines, logistic regression, and coupling pairwise classifications. It is illustrated on several benchmark datasets, including some about images and texts., Comment: Appeared online, Technometrics

Many real data sets contain numerical features (variables) whose distribution is far from normal (gaussian). Instead, their distribution is often skewed. In order to handle such data it is customary to preprocess the variables to make them more normal. The Box-Cox and Yeo-Johnson transformations are well-known tools for this. However, the standard maximum likelihood estimator of their transformation parameter is highly sensitive to outliers, and will often try to move outliers inward at the expense of the normality of the central part of the data. We propose a modification of these transformations as well as an estimator of the transformation parameter that is robust to outliers, so the transformed data can be approximately normal in the center and a few outliers may deviate from it. It compares favorably to existing techniques in an extensive simulation study and on real data.

Clustering non-Euclidean data is difficult, and one of the most used algorithms besides hierarchical clustering is the popular algorithm Partitioning Around Medoids (PAM), also simply referred to as k-medoids. In Euclidean geometry the mean-as used in k-means-is a good estimator for the cluster center, but this does not hold for arbitrary dissimilarities. PAM uses the medoid instead, the object with the smallest dissimilarity to all others in the cluster. This notion of centrality can be used with any (dis-)similarity, and thus is of high relevance to many domains such as biology that require the use of Jaccard, Gower, or more complex distances. A key issue with PAM is its high run time cost. We propose modifications to the PAM algorithm to achieve an O(k)-fold speedup in the second SWAP phase of the algorithm, but will still find the same results as the original PAM algorithm. If we slightly relax the choice of swaps performed (at comparable quality), we can further accelerate the algorithm by performing up to k swaps in each iteration. With the substantially faster SWAP, we can now also explore alternative strategies for choosing the initial medoids. We also show how the CLARA and CLARANS algorithms benefit from these modifications. It can easily be combined with earlier approaches to use PAM and CLARA on big data (some of which use PAM as a subroutine, hence can immediately benefit from these improvements), where the performance with high k becomes increasingly important. In experiments on real data with k=100, we observed a 200-fold speedup compared to the original PAM SWAP algorithm, making PAM applicable to larger data sets as long as we can afford to compute a distance matrix, and in particular to higher k (at k=2, the new SWAP was only 1.5 times faster, as the speedup is expected to increase with k).