Distributional Random Forests: Heterogeneity Adjustment and Multivariate Distributional Regression

Random Forests (Breiman, 2001) is a successful and widely used regression and classification algorithm. Part of its appeal and reason for its versatility is its (implicit) construction of a kernel-type weighting function on training data, which can also be used for targets other than the original mean estimation. We propose a novel forest construction for multivariate responses based on their joint conditional distribution, independent of the estimation target and the data model. It uses a new splitting criterion based on the MMD distributional metric, which is suitable for detecting heterogeneity in multivariate distributions. The induced weights define an estimate of the full conditional distribution, which in turn can be used for arbitrary and potentially complicated targets of interest. The method is very versatile and convenient to use, as we illustrate on a wide range of examples. The code is available as Python and R packages drf

A branch & bound algorithm to determine optimal bivariate splits for oblique decision tree induction

Univariate decision tree induction methods for multiclass classification problems such as CART, C4.5 and ID3 continue to be very popular in the context of machine learning due to their major benefit of being easy to interpret. However, as these trees only consider a single attribute per node, they often get quite large which lowers their explanatory value. Oblique decision tree building algorithms, which divide the feature space by multidimensional hyperplanes, often produce much smaller trees but the individual splits are hard to interpret. Moreover, the effort of finding optimal oblique splits is very high such that heuristics have to be applied to determine local optimal solutions. In this work, we introduce an effective branch and bound procedure to determine global optimal bivariate oblique splits for concave impurity measures. Decision trees based on these bivariate oblique splits remain fairly interpretable due to the restriction to two attributes per split. The resulting trees are significantly smaller and more accurate than their univariate counterparts due to their ability of adapting better to the underlying data and capturing interactions of attribute pairs. Moreover, our evaluation shows that our algorithm even outperforms algorithms based on heuristically obtained multivariate oblique splits despite the fact that we are focusing on two attributes only

Optimization algorithms for decision tree induction

Aufgrund der guten Interpretierbarkeit gehören Entscheidungsbäume zu den am häufigsten verwendeten Modellen des maschinellen Lernens zur Lösung von Klassifizierungs- und Regressionsaufgaben. Ihre Vorhersagen sind oft jedoch nicht so genau wie die anderer Modelle. Der am weitesten verbreitete Ansatz zum Lernen von Entscheidungsbäumen ist die Top-Down-Methode, bei der rekursiv neue Aufteilungen anhand eines einzelnen Merkmals eingefuhrt werden, die ein bestimmtes Aufteilungskriterium minimieren. Eine Möglichkeit diese Strategie zu verbessern und kleinere und genauere Entscheidungsbäume zu erzeugen, besteht darin, andere Arten von Aufteilungen zuzulassen, z.B. welche, die mehrere Merkmale gleichzeitig berücksichtigen. Solche zu bestimmen ist allerdings deutlich komplexer und es sind effektive Optimierungsalgorithmen notwendig um optimale Lösungen zu finden. Für numerische Merkmale sind Aufteilungen anhand affiner Hyperebenen eine Alternative zu univariaten Aufteilungen. Leider ist das Problem der optimalen Bestimmung der Hyperebenparameter im Allgemeinen NP-schwer. Inspiriert durch die zugrunde liegende Problemstruktur werden in dieser Arbeit daher zwei Heuristiken zur näherungsweisen Lösung dieses Problems entwickelt. Die erste ist eine Kreuzentropiemethode, die iterativ Stichproben von der von-Mises-Fisher-Verteilung zieht und deren Parameter mithilfe der besten Elemente daraus verbessert. Die zweite ist ein Simulated-Annealing-Verfahren, das eine Pivotstrategie zur Erkundung des Lösungsraums nutzt. Aufgrund der gleichzeitigen Verwendung aller numerischen Merkmale sind generelle Hyperebenenaufteilungen jedoch schwer zu interpretieren. Als Alternative wird in dieser Arbeit daher die Verwendung von bivariaten Hyperebenenaufteilungen vorgeschlagen, die Linien in dem von zwei Merkmalen aufgespannten Unterraum entsprechen. Mit diesen ist es möglich, den Merkmalsraum deutlich effizienter zu unterteilen als mit univariaten Aufteilungen. Gleichzeitig sind sie aufgrund der Beschränkung auf zwei Merkmale gut interpretierbar. Zur optimalen Bestimmung der bivariaten Hyperebenenaufteilungen wird ein Branch-and-Bound-Verfahren vorgestellt. Darüber hinaus wird ein Branch-and-Bound-Verfahren zur Bestimmung optimaler Kreuzaufteilungen entwickelt. Diese können als Kombination von zwei standardmäßigen univariaten Aufteilung betrachtet werden und sind in Situationen nützlich, in denen die Datenpunkte nur schlecht durch einzelne lineare Aufteilungen separiert werden können. Die entwickelten unteren Schranken für verunreinigungsbasierte Aufteilungskriterien motivieren ebenfalls ein einfaches, aber effektives Branch-and-Bound-Verfahren zur Bestimmung optimaler Aufteilungen nominaler Merkmale. Aufgrund der Komplexität des zugrunde liegenden Optimierungsproblems musste man bisher nominale Merkmale mittels Kodierungsschemata in numerische umwandeln oder Heuristiken nutzen, um suboptimale nominale Aufteilungen zu bestimmen. Das vorgeschlagene Branch-and-Bound-Verfahren bietet eine nützliche Alternative für viele praktische Anwendungsfälle. Schließlich wird ein genetischer Algorithmus zur Induktion von Entscheidungsbäumen als Alternative zur Top-Down-Methode vorgestellt.Decision trees are among the most commonly used machine learning models for solving classification and regression tasks due to their major advantage of being easy to interpret. However, their predictions are often not as accurate as those of other models. The most widely used approach for learning decision trees is to build them in a top-down manner by introducing splits on a single variable that minimize a certain splitting criterion. One possibility of improving this strategy to induce smaller and more accurate decision trees is to allow different types of splits which, for example, consider multiple features simultaneously. However, finding such splits is usually much more complex and effective optimization methods are needed to determine optimal solutions. An alternative to univarate splits for numerical features are oblique splits which employ affine hyperplanes to divide the feature space. Unfortunately, the problem of determining such a split optimally is known to be NP-hard in general. Inspired by the underlying problem structure, two new heuristics are developed for finding near-optimal oblique splits. The first one is a cross-entropy optimization method which iteratively samples points from the von Mises-Fisher distribution and updates its parameters based on the best performing samples. The second one is a simulated annealing algorithm that uses a pivoting strategy to explore the solution space. As general oblique splits employ all of the numerical features simultaneously, they are hard to interpret. As an alternative, in this thesis, the usage of bivariate oblique splits is proposed. These splits correspond to lines in the subspace spanned by two features. They are capable of dividing the feature space much more efficiently than univariate splits while also being fairly interpretable due to the restriction to two features only. A branch and bound method is presented to determine these bivariate oblique splits optimally. Furthermore, a branch and bound method to determine optimal cross-splits is presented. These splits can be viewed as combinations of two standard univariate splits on numeric attributes and they are useful in situations where the data points cannot be separated well linearly. The cross-splits can either be introduced directly to induce quaternary decision trees or, which is usually better, they can be used to provide a certain degree of foresight, in which case only the better of the two respective univariate splits is introduced. The developed lower bounds for impurity based splitting criteria also motivate a simple but effective branch and bound algorithm for splits on nominal features. Due to the complexity of determining such splits optimally when the number of possible values for the feature is large, one previously had to use encoding schemes to transform the nominal features into numerical ones or rely on heuristics to find near-optimal nominal splits. The proposed branch and bound method may be a viable alternative for many practical applications. Lastly, a genetic algorithm is proposed as an alternative to the top-down induction strategy