We develop Clustered Random Forests, a random forests algorithm for clustered data, arising from independent groups that exhibit within-cluster dependence. The leaf-wise predictions for each decision tree making up clustered random forests takes the form of a weighted least squares estimator, which leverage correlations between observations for improved prediction accuracy. Clustered random forests are shown for certain tree splitting criteria to be minimax rate optimal for pointwise conditional mean estimation, while being computationally competitive with standard random forests. Further, we observe that the optimality of a clustered random forest, with regards to how (population level) optimal weights are chosen within this framework i.e. those that minimise mean squared prediction error, vary under covariate distribution shift. In light of this, we advocate weight estimation to be determined by a user-chosen covariate distribution with respect to which optimal prediction or inference is desired. This highlights a key difference in behaviour, between correlated and independent data, with regards to nonparametric conditional mean estimation under covariate shift. We demonstrate our theoretical findings numerically in a number of simulated and real-world settings.

Data from multiple environments offer valuable opportunities to uncover causal relationships among variables. Leveraging the assumption that the causal outcome model remains invariant across heterogeneous environments, state-of-the-art methods attempt to identify causal outcome models by learning invariant prediction models and rely on exhaustive searches over all (exponentially many) covariate subsets. These approaches present two major challenges: 1) determining the conditions under which the invariant prediction model aligns with the causal outcome model, and 2) devising computationally efficient causal discovery algorithms that scale polynomially, instead of exponentially, with the number of covariates. To address both challenges, we focus on the additive intervention regime and propose nearly necessary and sufficient conditions for ensuring that the invariant prediction model matches the causal outcome model. Exploiting the essentially necessary identifiability conditions, we introduce Negative Weight Distributionally Robust Optimization (NegDRO), a nonconvex continuous minimax optimization whose global optimizer recovers the causal outcome model. Unlike standard group DRO problems that maximize over the simplex, NegDRO allows negative weights on environment losses, which break the convexity. Despite its nonconvexity, we demonstrate that a standard gradient method converges to the causal outcome model, and we establish the convergence rate with respect to the sample size and the number of iterations. Our algorithm avoids exhaustive search, making it scalable especially when the number of covariates is large. The numerical results further validate the efficiency of the proposed method.

Pursuing causality from data is a fundamental problem in scientific discovery, treatment intervention, and transfer learning. This paper introduces a novel algorithmic method for addressing nonparametric invariance and causality learning in regression models across multiple environments, where the joint distribution of response variables and covariates varies, but the conditional expectations of outcome given an unknown set of quasi-causal variables are invariant. The challenge of finding such an unknown set of quasi-causal or invariant variables is compounded by the presence of endogenous variables that have heterogeneous effects across different environments, including even one of them in the regression would make the estimation inconsistent. The proposed Focused Adversial Invariant Regularization (FAIR) framework utilizes an innovative minimax optimization approach that breaks down the barriers, driving regression models toward prediction-invariant solutions through adversarial testing. Leveraging the representation power of neural networks, FAIR neural networks (FAIR-NN) are introduced for causality pursuit. It is shown that FAIR-NN can find the invariant variables and quasi-causal variables under a minimal identification condition and that the resulting procedure is adaptive to low-dimensional composition structures in a non-asymptotic analysis. Under a structural causal model, variables identified by FAIR-NN represent pragmatic causality and provably align with exact causal mechanisms under conditions of sufficient heterogeneity. Computationally, FAIR-NN employs a novel Gumbel approximation with decreased temperature and stochastic gradient descent ascent algorithm. The procedures are convincingly demonstrated using simulated and real-data examples.

In some fields of AI, machine learning and statistics, the validation of new methods and algorithms is often hindered by the scarcity of suitable real-world datasets. Researchers must often turn to simulated data, which yields limited information about the applicability of the proposed methods to real problems. As a step forward, we have constructed two devices that allow us to quickly and inexpensively produce large datasets from non-trivial but well-understood physical systems. The devices, which we call causal chambers, are computer-controlled laboratories that allow us to manipulate and measure an array of variables from these physical systems, providing a rich testbed for algorithms from a variety of fields. We illustrate potential applications through a series of case studies in fields such as causal discovery, out-of-distribution generalization, change point detection, independent component analysis, and symbolic regression. For applications to causal inference, the chambers allow us to carefully perform interventions. We also provide and empirically validate a causal model of each chamber, which can be used as ground truth for different tasks. All hardware and software is made open source, and the datasets are publicly available at causalchamber.org or through the Python package causalchamber.

We define extrapolation as any type of statistical inference on a conditional function (e.g., a conditional expectation or conditional quantile) evaluated outside of the support of the conditioning variable. This type of extrapolation occurs in many data analysis applications and can invalidate the resulting conclusions if not taken into account. While extrapolating is straightforward in parametric models, it becomes challenging in nonparametric models. In this work, we extend the nonparametric statistical model to explicitly allow for extrapolation and introduce a class of extrapolation assumptions that can be combined with existing inference techniques to draw extrapolation-aware conclusions. The proposed class of extrapolation assumptions stipulate that the conditional function attains its minimal and maximal directional derivative, in each direction, within the observed support. We illustrate how the framework applies to several statistical applications including prediction and uncertainty quantification. We furthermore propose a consistent estimation procedure that can be used to adjust existing nonparametric estimates to account for extrapolation by providing lower and upper extrapolation bounds. The procedure is empirically evaluated on both simulated and real-world data.

We discuss causal inference for observational studies with possibly invalid instrumental variables. We propose a novel methodology called two-stage curvature identification (TSCI) by exploring the nonlinear treatment model with machine learning. The first-stage machine learning enables improving the instrumental variable's strength and adjusting for different forms of violating the instrumental variable assumptions. The success of TSCI requires the instrumental variable's effect on treatment to differ from its violation form. A novel bias correction step is implemented to remove bias resulting from the potentially high complexity of machine learning. Our proposed TSCI estimator is shown to be asymptotically unbiased and Gaussian even if the machine learning algorithm does not consistently estimate the treatment model. Furthermore, we design a data-dependent method to choose the best among several candidate violation forms. We apply TSCI to study the effect of education on earnings.

The Distributional Random Forest (DRF) is a recently introduced Random Forest algorithm to estimate multivariate conditional distributions. Due to its general estimation procedure, it can be employed to estimate a wide range of targets such as conditional average treatment effects, conditional quantiles, and conditional correlations. However, only results about the consistency and convergence rate of the DRF prediction are available so far. We characterize the asymptotic distribution of DRF and develop a bootstrap approximation of it. This allows us to derive inferential tools for quantifying standard errors and the construction of confidence regions that have asymptotic coverage guarantees. In simulation studies, we empirically validate the developed theory for inference of low-dimensional targets and for testing distributional differences between two populations.

Nonlinear additive noise models and their heteroscedastic extensions are a popular modelling framework for causal discovery and inference. They allow to infer the true causal connections and effects from the multivariate distribution when the nonparametric model is correct; see, e.g., Hoyer et al. (2008); Peters et al. (2014) or, for heteroscedastic models, Strobl and Lasko (2023); Immer et al. (2023). However, the conclusions can be misleading if the additive noise model is misspecified, especially in the presence of hidden confounding variables. In this paper, we define the term "causal well-specification" of additive noise models, discuss its relevance, and finally present a corresponding estimation technique for observational data. The concept of well-specification for regression functionals in parametric regression was introduced by Buja et al. (2019).

Classical machine learning methods may lead to poor prediction performance when the target distribution differs from the source populations. This paper utilizes data from multiple sources and introduces a group distributionally robust prediction model defined to optimize an adversarial reward about explained variance with respect to a class of target distributions. Compared to classical empirical risk minimization, the proposed robust prediction model improves the prediction accuracy for target populations with distribution shifts. We show that our group distributionally robust prediction model is a weighted average of the source populations' conditional outcome models. We leverage this key identification result to robustify arbitrary machine learning algorithms, including, for example, random forests and neural networks. We devise a novel bias-corrected estimator to estimate the optimal aggregation weight for general machine-learning algorithms and demonstrate its improvement in the convergence rate. Our proposal can be seen as a distributionally robust federated learning approach that is computationally efficient and easy to implement using arbitrary machine learning base algorithms, satisfies some privacy constraints, and has a nice interpretation of different sources' importance for predicting a given target covariate distribution. We demonstrate the performance of our proposed group distributionally robust method on simulated and real data with random forests and neural networks as base-learning algorithms.

In recent years, there has been a growing interest in statistical methods that exhibit robust performance under distribution changes between training and test data. While most of the related research focuses on point predictions with the squared error loss, this article turns the focus towards probabilistic predictions, which aim to comprehensively quantify the uncertainty of an outcome variable given covariates. Within a causality-inspired framework, we investigate the invariance and robustness of probabilistic predictions with respect to proper scoring rules. We show that arbitrary distribution shifts do not, in general, admit invariant and robust probabilistic predictions, in contrast to the setting of point prediction. We illustrate how to choose evaluation metrics and restrict the class of distribution shifts to allow for identifiability and invariance in the prototypical Gaussian heteroscedastic linear model. Motivated by these findings, we propose a method to yield invariant probabilistic predictions, called IPP, and study the consistency of the underlying parameters. Finally, we demonstrate the empirical performance of our proposed procedure on simulated as well as on single-cell data.