A Data-Centric Perspective on Evaluating Machine Learning Models for Tabular Data

Tabular data is prevalent in real-world machine learning applications, and new models for supervised learning of tabular data are frequently proposed. Comparative studies assessing the performance of models typically consist of model-centric evaluation setups with overly standardized data preprocessing. This paper demonstrates that such model-centric evaluations are biased, as real-world modeling pipelines often require dataset-specific preprocessing and feature engineering. Therefore, we propose a data-centric evaluation framework. We select 10 relevant datasets from Kaggle competitions and implement expert-level preprocessing pipelines for each dataset. We conduct experiments with different preprocessing pipelines and hyperparameter optimization (HPO) regimes to quantify the impact of model selection, HPO, feature engineering, and test-time adaptation. Our main findings are: 1. After dataset-specific feature engineering, model rankings change considerably, performance differences decrease, and the importance of model selection reduces. 2. Recent models, despite their measurable progress, still significantly benefit from manual feature engineering. This holds true for both tree-based models and neural networks. 3. While tabular data is typically considered static, samples are often collected over time, and adapting to distribution shifts can be important even in supposedly static data. These insights suggest that research efforts should be directed toward a data-centric perspective, acknowledging that tabular data requires feature engineering and often exhibits temporal characteristics.

Enabling Mixed Effects Neural Networks for Diverse, Clustered Data Using Monte Carlo Methods

Neural networks often assume independence among input data samples, disregarding correlations arising from inherent clustering patterns in real-world datasets (e.g., due to different sites or repeated measurements). Recently, mixed effects neural networks (MENNs) which separate cluster-specific 'random effects' from cluster-invariant 'fixed effects' have been proposed to improve generalization and interpretability for clustered data. However, existing methods only allow for approximate quantification of cluster effects and are limited to regression and binary targets with only one clustering feature. We present MC-GMENN, a novel approach employing Monte Carlo methods to train Generalized Mixed Effects Neural Networks. We empirically demonstrate that MC-GMENN outperforms existing mixed effects deep learning models in terms of generalization performance, time complexity, and quantification of inter-cluster variance. Additionally, MC-GMENN is applicable to a wide range of datasets, including multi-class classification tasks with multiple high-cardinality categorical features. For these datasets, we show that MC-GMENN outperforms conventional encoding and embedding methods, simultaneously offering a principled methodology for interpreting the effects of clustering patterns.

Explaining Neural Networks without Access to Training Data

We consider generating explanations for neural networks in cases where the network's training data is not accessible, for instance due to privacy or safety issues. Recently, $\mathcal{I}$-Nets have been proposed as a sample-free approach to post-hoc, global model interpretability that does not require access to training data. They formulate interpretation as a machine learning task that maps network representations (parameters) to a representation of an interpretable function. In this paper, we extend the $\mathcal{I}$-Net framework to the cases of standard and soft decision trees as surrogate models. We propose a suitable decision tree representation and design of the corresponding $\mathcal{I}$-Net output layers. Furthermore, we make $\mathcal{I}$-Nets applicable to real-world tasks by considering more realistic distributions when generating the $\mathcal{I}$-Net's training data. We empirically evaluate our approach against traditional global, post-hoc interpretability approaches and show that it achieves superior results when the training data is not accessible.