Tree-boosting is a widely used machine learning technique for tabular data. However, its out-of-sample accuracy is critically dependent on multiple hyperparameters. In this article, we empirically compare several popular methods for hyperparameter optimization for tree-boosting including random grid search, the tree-structured Parzen estimator (TPE), Gaussian-process-based Bayesian optimization (GP-BO), Hyperband, the sequential model-based algorithm configuration (SMAC) method, and deterministic full grid search using 59 regression and binary classification data sets. We find that the SMAC method clearly outperforms all the other considered methods on average, and it gives stable performance across a diverse collection of tabular data sets under a fixed tuning budget, which is relevant for users who cannot afford extensive manual trial-and-error tuning. We further observe that (i) a relatively large number of trials larger than 100 is typically required for accurate tuning, (ii) using default values for hyperparameters or a full search over a small grid often yields very inaccurate models, (iii) all considered hyperparameters can have a material effect on the accuracy of tree-boosting, i.e., there is no small set of hyperparameters that is more important than others, and (iv) choosing the number of boosting iterations using early stopping yields more accurate results compared to including it in the search space for regression tasks.
Hyperparameter optimization (HPO) for Random Forest faces a specific difficulty in tuning the number of trees: the predictive score typically improves monotonically with ensemble size, so standard methods such as Tree-structured Parzen Estimator (TPE) and Hyperband require a predefined search range and often drive the estimate toward its right boundary. Early-stopping strategies avoid fixing such a range, but can be sensitive to score noise and prone to premature stopping. To address this, we propose an integrated triplet-based plateau-search algorithm that removes the number of trees from the direct TPE search space and still exploits information accumulated across HPO trials. The method adaptively tracks a near-minimal sufficient ensemble size by monitoring relative changes in the out-of-bag (OOB) score across a triplet of forest sizes and shifting this triplet accordingly. This yields an automated and user-interpretable procedure based on a tolerance parameter. We also provide a theoretical analysis: we relate the proposed relative OOB-score criterion to the gap between the current and limiting scores, and derive an asymptotic variance estimate for the corresponding OOB-based absolute relative difference. Experiments show that the selected number of trees can differ substantially from the common heuristic: for most classical benchmark datasets it is smaller, whereas for some high-dimensional bioinformatics datasets, such as Arcene and Dorothea, it is larger. The source code and reproducible experiments are available at https://github.com/lange-am/rf_plateau_hpo.
We study hyperparameter optimization (HPO) from a numerical-optimization perspective and propose a multi-objective damped Newton--Gauss--Newton search method. Rather than perturbing each hyperparameter separately or treating model evaluations as independent trials, the method uses performance changes between successive full hyperparameter vectors to construct an iterative secant approximation of the local sensitivity matrix. Each iteration therefore requires only one new full-vector model evaluation while jointly updating all optimized hyperparameters. A Tikhonov-regularized Gauss--Newton system stabilizes the update when the number of hyperparameters exceeds the number of performance objectives. The search is initialized from readily available empirical/default settings of the underlying learner, without requiring a separate initialization search. We evaluate four-dimensional XGBoost HPO on three public classification datasets against exhaustive grid search, random search, and tree-structured Parzen estimator (TPE) optimization. On Breast Cancer Wisconsin, the proposed method matches the best validation accuracy of a 320-configuration grid search with slightly better log loss and ROC--AUC. Across three datasets and three seeds, predictive performance remains competitive with random search and TPE while using substantially fewer search iterations. A supplementary proprietary eight-dimensional threshold-optimization case study further demonstrates joint multi-parameter optimization under competing performance targets and reveals non-monotonic, oscillatory trajectories that motivate damping and best-iterate selection. Overall, the results establish iterative secant sensitivity as an evaluation-efficient local alternative to exhaustive HPO.
In deep learning for tabular data, efficient ensembles of multilayer perceptrons (MLPs) have recently emerged as effective and practical architectures. Existing methods of this kind use the same hyperparameters for all underlying MLPs, which requires hyperparameter tuning for achieving the best performance. In this work, we introduce TabPack, an efficient MLP ensemble with strong out-of-the-box performance and reduced reliance on traditional tuning. In a single run, TabPack samples and trains many MLPs with different hyperparameters efficiently in parallel and selects ensemble members on the fly during training. Thus, TabPack only requires specifying ranges from which to sample MLP hyperparameter rather than exact hyperparameter values, which naturally demands less precision for good performance. In experiments on medium-to-large public datasets, TabPack with default settings performs on par with extensively tuned prior methods, thus substantially reducing effort and compute resources needed to achieve competitive results on tabular tasks. Notably, running the default TabPack configuration on a modern MacBook took less time than tuning some baselines on an industry-grade GPU.