Search Strategies for Optimal Classification and Regression Trees

Decision trees are prized for their interpretability and strong performance on tabular data, but popular greedy top-down induction algorithms can yield suboptimal and unnecessarily complex structures. Optimal decision tree methods address this through global optimization, yet remain restricted to axis-aligned threshold splits, which limit the expressivity of each node and often force deep, complex trees to capture non-linear feature effects. Shape Generalized Trees (SGTs) generalize threshold splits to learnable univariate shape functions, improving expressivity and enabling more compact trees. However, existing SGT induction algorithms are greedy and offer no optimality guarantees. In this work, we introduce Literati, the first algorithm for optimal SGT induction. We propose a novel AND/OR graph formulation of the problem that jointly optimizes tree structure and shape function complexity. To solve this AND/OR graph, we develop an AO*-based algorithm with two enhancements that improve anytime performance while preserving optimality: a secondary heuristic for OR-node selection and a round-robin policy for AND-node exploration. Across 24 real-world datasets, Literati achieves higher training and test accuracy than state-of-the-art tree approaches.

Regression trees are among the most interpretable yet expressive model classes in machine learning. Historically, greedy induction has been the dominant approach for constructing well-performing regression trees. While optimal methods based on dynamic programming and branch-and-bound exist, they are computationally prohibitive for general linear regression trees, despite often achieving substantially better performance than greedy approaches. Recent work has shown that specialized lookahead strategies can dramatically improve runtime while maintaining near-optimal performance, primarily in classification settings. In this work, we develop a novel algorithm for near-optimal, sparse, piecewise linear regression trees that combines a lookahead-style search strategy with efficient rank-one Cholesky updates of the Gram matrix. We demonstrate, both theoretically and empirically, that our method achieves a favorable trade-off between computational efficiency, predictive accuracy, and sparsity, and scales significantly better than the current state of the art.

Model trees provide an appealing way to perform interpretable machine learning for both classification and regression problems. In contrast to ``classic'' decision trees with constant values in their leaves, model trees can use linear combinations of predictor variables in their leaf nodes to form predictions, which can help achieve higher accuracy and smaller trees. Typical algorithms for learning model trees from training data work in a greedy fashion, growing the tree in a top-down manner by recursively splitting the data into smaller and smaller subsets. Crucially, the selected splits are only locally optimal, potentially rendering the tree overly complex and less accurate than a tree whose structure is globally optimal for the training data. In this paper, we empirically investigate the effect of constructing globally optimal model trees for classification and regression with linear support vector machines at the leaf nodes. To this end, we present mixed-integer linear programming formulations to learn optimal trees, compute such trees for a large collection of benchmark data sets, and compare their performance against greedily grown model trees in terms of interpretability and accuracy. We also compare to classic optimal and greedily grown decision trees, random forests, and support vector machines. Our results show that optimal model trees can achieve competitive accuracy with very small trees. We also investigate the effect on the accuracy of replacing axis-parallel splits with multivariate ones, foregoing interpretability while potentially obtaining greater accuracy.