Error Reduction from Stacked Regressions

Stacking regressions is an ensemble technique that forms linear combinations of different regression estimators to enhance predictive accuracy. The conventional approach uses cross-validation data to generate predictions from the constituent estimators, and least-squares with nonnegativity constraints to learn the combination weights. In this paper, we learn these weights analogously by minimizing an estimate of the population risk subject to a nonnegativity constraint. When the constituent estimators are linear least-squares projections onto nested subspaces separated by at least three dimensions, we show that thanks to a shrinkage effect, the resulting stacked estimator has strictly smaller population risk than best single estimator among them. Here "best" refers to an estimator that minimizes a model selection criterion such as AIC or BIC. In other words, in this setting, the best single estimator is inadmissible. Because the optimization problem can be reformulated as isotonic regression, the stacked estimator requires the same order of computation as the best single estimator, making it an attractive alternative in terms of both performance and implementation.

MDI+: A Flexible Random Forest-Based Feature Importance Framework

Mean decrease in impurity (MDI) is a popular feature importance measure for random forests (RFs). We show that the MDI for a feature $X_k$ in each tree in an RF is equivalent to the unnormalized $R^2$ value in a linear regression of the response on the collection of decision stumps that split on $X_k$. We use this interpretation to propose a flexible feature importance framework called MDI+. Specifically, MDI+ generalizes MDI by allowing the analyst to replace the linear regression model and $R^2$ metric with regularized generalized linear models (GLMs) and metrics better suited for the given data structure. Moreover, MDI+ incorporates additional features to mitigate known biases of decision trees against additive or smooth models. We further provide guidance on how practitioners can choose an appropriate GLM and metric based upon the Predictability, Computability, Stability framework for veridical data science. Extensive data-inspired simulations show that MDI+ significantly outperforms popular feature importance measures in identifying signal features. We also apply MDI+ to two real-world case studies on drug response prediction and breast cancer subtype classification. We show that MDI+ extracts well-established predictive genes with significantly greater stability compared to existing feature importance measures. All code and models are released in a full-fledged python package on Github.

A Mixing Time Lower Bound for a Simplified Version of BART

Bayesian Additive Regression Trees (BART) is a popular Bayesian non-parametric regression algorithm. The posterior is a distribution over sums of decision trees, and predictions are made by averaging approximate samples from the posterior. The combination of strong predictive performance and the ability to provide uncertainty measures has led BART to be commonly used in the social sciences, biostatistics, and causal inference. BART uses Markov Chain Monte Carlo (MCMC) to obtain approximate posterior samples over a parameterized space of sums of trees, but it has often been observed that the chains are slow to mix. In this paper, we provide the first lower bound on the mixing time for a simplified version of BART in which we reduce the sum to a single tree and use a subset of the possible moves for the MCMC proposal distribution. Our lower bound for the mixing time grows exponentially with the number of data points. Inspired by this new connection between the mixing time and the number of data points, we perform rigorous simulations on BART. We show qualitatively that BART's mixing time increases with the number of data points. The slow mixing time of the simplified BART suggests a large variation between different runs of the simplified BART algorithm and a similar large variation is known for BART in the literature. This large variation could result in a lack of stability in the models, predictions, and posterior intervals obtained from the BART MCMC samples. Our lower bound and simulations suggest increasing the number of chains with the number of data points.

Fast Interpretable Greedy-Tree Sums (FIGS)

Modern machine learning has achieved impressive prediction performance, but often sacrifices interpretability, a critical consideration in many problems. Here, we propose Fast Interpretable Greedy-Tree Sums (FIGS), an algorithm for fitting concise rule-based models. Specifically, FIGS generalizes the CART algorithm to simultaneously grow a flexible number of trees in a summation. The total number of splits across all the trees can be restricted by a pre-specified threshold, thereby keeping both the size and number of its trees under control. When both are small, the fitted tree-sum can be easily visualized and written out by hand, making it highly interpretable. A partially oracle theoretical result hints at the potential for FIGS to overcome a key weakness of single-tree models by disentangling additive components of generative additive models, thereby reducing redundancy from repeated splits on the same feature. Furthermore, given oracle access to optimal tree structures, we obtain L2 generalization bounds for such generative models in the case of C1 component functions, matching known minimax rates in some cases. Extensive experiments across a wide array of real-world datasets show that FIGS achieves state-of-the-art prediction performance (among all popular rule-based methods) when restricted to just a few splits (e.g. less than 20). We find empirically that FIGS is able to avoid repeated splits, and often provides more concise decision rules than fitted decision trees, without sacrificing predictive performance. All code and models are released in a full-fledged package on Github \url{https://github.com/csinva/imodels}.

Hierarchical Shrinkage: improving the accuracy and interpretability of tree-based methods

Tree-based models such as decision trees and random forests (RF) are a cornerstone of modern machine-learning practice. To mitigate overfitting, trees are typically regularized by a variety of techniques that modify their structure (e.g. pruning). We introduce Hierarchical Shrinkage (HS), a post-hoc algorithm that does not modify the tree structure, and instead regularizes the tree by shrinking the prediction over each node towards the sample means of its ancestors. The amount of shrinkage is controlled by a single regularization parameter and the number of data points in each ancestor. Since HS is a post-hoc method, it is extremely fast, compatible with any tree growing algorithm, and can be used synergistically with other regularization techniques. Extensive experiments over a wide variety of real-world datasets show that HS substantially increases the predictive performance of decision trees, even when used in conjunction with other regularization techniques. Moreover, we find that applying HS to each tree in an RF often improves accuracy, as well as its interpretability by simplifying and stabilizing its decision boundaries and SHAP values. We further explain the success of HS in improving prediction performance by showing its equivalence to ridge regression on a (supervised) basis constructed of decision stumps associated with the internal nodes of a tree. All code and models are released in a full-fledged package available on Github (github.com/csinva/imodels)

A cautionary tale on fitting decision trees to data from additive models: generalization lower bounds

Decision trees are important both as interpretable models amenable to high-stakes decision-making, and as building blocks of ensemble methods such as random forests and gradient boosting. Their statistical properties, however, are not well understood. The most cited prior works have focused on deriving pointwise consistency guarantees for CART in a classical nonparametric regression setting. We take a different approach, and advocate studying the generalization performance of decision trees with respect to different generative regression models. This allows us to elicit their inductive bias, that is, the assumptions the algorithms make (or do not make) to generalize to new data, thereby guiding practitioners on when and how to apply these methods. In this paper, we focus on sparse additive generative models, which have both low statistical complexity and some nonparametric flexibility. We prove a sharp squared error generalization lower bound for a large class of decision tree algorithms fitted to sparse additive models with $C^1$ component functions. This bound is surprisingly much worse than the minimax rate for estimating such sparse additive models. The inefficiency is due not to greediness, but to the loss in power for detecting global structure when we average responses solely over each leaf, an observation that suggests opportunities to improve tree-based algorithms, for example, by hierarchical shrinkage. To prove these bounds, we develop new technical machinery, establishing a novel connection between decision tree estimation and rate-distortion theory, a sub-field of information theory.

Stable discovery of interpretable subgroups via calibration in causal studies

Building on Yu and Kumbier's PCS framework and for randomized experiments, we introduce a novel methodology for Stable Discovery of Interpretable Subgroups via Calibration (StaDISC), with large heterogeneous treatment effects. StaDISC was developed during our re-analysis of the 1999-2000 VIGOR study, an 8076 patient randomized controlled trial (RCT), that compared the risk of adverse events from a then newly approved drug, Rofecoxib (Vioxx), to that from an older drug Naproxen. Vioxx was found to, on average and in comparison to Naproxen, reduce the risk of gastrointestinal (GI) events but increase the risk of thrombotic cardiovascular (CVT) events. Applying StaDISC, we fit 18 popular conditional average treatment effect (CATE) estimators for both outcomes and use calibration to demonstrate their poor global performance. However, they are locally well-calibrated and stable, enabling the identification of patient groups with larger than (estimated) average treatment effects. In fact, StaDISC discovers three clinically interpretable subgroups each for the GI outcome (totaling 29.4% of the study size) and the CVT outcome (totaling 11.0%). Complementary analyses of the found subgroups using the 2001-2004 APPROVe study, a separate independently conducted RCT with 2587 patients, provides further supporting evidence for the promise of StaDISC.