Targeted Learning is a subfield of statistics that unifies advances in causal inference, machine learning and statistical theory to help answer scientifically impactful questions with statistical confidence. Targeted Learning is driven by complex problems in data science and has been implemented in a diversity of real-world scenarios: observational studies with missing treatments and outcomes, personalized interventions, longitudinal settings with time-varying treatment regimes, survival analysis, adaptive randomized trials, mediation analysis, and networks of connected subjects. In contrast to the (mis)application of restrictive modeling strategies that dominate the current practice of statistics, Targeted Learning establishes a principled standard for statistical estimation and inference (i.e., confidence intervals and p-values). This multiply robust approach is accompanied by a guiding roadmap and a burgeoning software ecosystem, both of which provide guidance on the construction of estimators optimized to best answer the motivating question. The roadmap of Targeted Learning emphasizes tailoring statistical procedures so as to minimize their assumptions, carefully grounding them only in the scientific knowledge available. The end result is a framework that honestly reflects the uncertainty in both the background knowledge and the available data in order to draw reliable conclusions from statistical analyses -- ultimately enhancing the reproducibility and rigor of scientific findings.

The Symbolic Regression (SR) problem, where the goal is to find a regression function that does not have a pre-specified form but is any function that can be composed of a list of operators, is a hard problem in machine learning, both theoretically and computationally. Genetic programming based methods, that heuristically search over a very large space of functions, are the most commonly used methods to tackle SR problems. An alternative mathematical programming approach, proposed in the last decade, is to express the optimal symbolic expression as the solution of a system of nonlinear equations over continuous and discrete variables that minimizes a certain objective, and to solve this system via a global solver for mixed-integer nonlinear programming problems. Algorithms based on the latter approach are often very slow. We propose a hybrid algorithm that combines mixed-integer nonlinear optimization with explicit enumeration and incorporates constraints from dimensional analysis. We show that our algorithm is competitive, for some synthetic data sets, with a state-of-the-art SR software and a recent physics-inspired method called AI Feynman.

We present the backbone method, a generic framework that enables sparse and interpretable supervised machine learning methods to scale to ultra-high dimensional problems. We solve, in minutes, sparse regression problems with $p\sim10^7$ features and decision tree induction problems with $p\sim10^5$ features. The proposed method operates in two phases; we first determine the backbone set, that consists of potentially relevant features, by solving a number of tractable subproblems; then, we solve a reduced problem, considering only the backbone features. Numerical experiments demonstrate that our method competes with optimal solutions, when exact methods apply, and substantially outperforms baseline heuristics, when exact methods do not scale, both in terms of recovering the true relevant features and in its out-of-sample predictive performance.

In this paper, we discuss application of iterative Stochastic Optimization routines to the problem of sparse signal recovery from noisy observation. Using Stochastic Mirror Descent algorithm as a building block, we develop a multistage procedure for recovery of sparse solutions to Stochastic Optimization problem under assumption of smoothness and quadratic minoration on the expected objective. An interesting feature of the proposed algorithm is its linear convergence of the approximate solution during the preliminary phase of the routine when the component of stochastic error in the gradient observation which is due to bad initial approximation of the optimal solution is larger than the "ideal" asymptotic error component owing to observation noise "at the optimal solution." We also show how one can straightforwardly enhance reliability of the corresponding solution by using Median-of-Means like techniques. We illustrate the performance of the proposed algorithms in application to classical problems of recovery of sparse and low rank signals in linear regression framework. We show, under rather weak assumption on the regressor and noise distributions, how they lead to parameter estimates which obey (up to factors which are logarithmic in problem dimension and confidence level) the best known to us accuracy bounds.

The robustness of classifiers has become a question of paramount importance in the past few years. Indeed, it has been shown that state-of-the-art deep learning architectures can easily be fooled with imperceptible changes to their inputs. Therefore, finding good measures of robustness of a trained classifier is a key issue in the field. In this paper, we point out that averaging the radius of robustness of samples in a validation set is a statistically weak measure. We propose instead to weight the importance of samples depending on their difficulty. We motivate the proposed score by a theoretical case study using logistic regression, where we show that the proposed score is independent of the choice of the samples it is evaluated upon. We also empirically demonstrate the ability of the proposed score to measure robustness of classifiers with little dependence on the choice of samples in more complex settings, including deep convolutional neural networks and real datasets.

Causal modeling has been recognized as a potential solution to many challenging problems in machine learning (ML). Here, we propose a counterfactual approach to remove/reduce the influence of confounders from the predictions generated a deep neural network (DNN). Rather than attempting to prevent DNNs from directly learning the confounding signal, we propose a counterfactual approach to remove confounding from the feature representations learned by DNNs in anticausal prediction tasks. By training an accurate DNN using softmax activation at the classification layer, and then adopting the representation learned by the last layer prior to the output layer as our features, we have that, by construction, the learned features will fit well a logistic regression model, and will be linearly associated with the labels. Then, in order to generate classifiers that are free from the influence of the observed confounders we: (i) use linear models to regress each learned feature on the labels and on the confounders and estimate the respective regression coefficients and model residuals; (ii) generate new counterfactual features by adding back to the estimated residuals to a linear predictor which no longer includes the confounder variables; and (iii) train and evaluate a logistic classifier using the counterfactual features as inputs. We validate the proposed methodology using colored versions of the MNIST and fashion-MNIST datasets, and show how the approach can effectively combat confounding and improve generalization in the context of dataset shift. Comparison against a variation of the SMOTE \cite{chawla2002} approach showed that the causality-aware approach compared favorably against SMOTE balancing in our experiments. Finally, we also describe how to use conditional independence tests to evaluate if the counterfactual approach has effectively removed the confounder signals from the predictions.

Evaluating treatment effect heterogeneity widely informs treatment decision making. At the moment, much emphasis is placed on the estimation of the conditional average treatment effect via flexible machine learning algorithms. While these methods enjoy some theoretical appeal in terms of consistency and convergence rates, they generally perform poorly in terms of uncertainty quantification. This is troubling since assessing risk is crucial for reliable decision-making in sensitive and uncertain environments. In this work, we propose a conformal inference-based approach that can produce reliable interval estimates for counterfactuals and individual treatment effects under the potential outcome framework. For completely randomized or stratified randomized experiments with perfect compliance, the intervals have guaranteed average coverage in finite samples regardless of the unknown data generating mechanism. For randomized experiments with ignorable compliance and general observational studies obeying the strong ignorability assumption, the intervals satisfy a doubly robust property which states the following: the average coverage is approximately controlled if either the propensity score or the conditional quantiles of potential outcomes can be estimated accurately. Numerical studies on both synthetic and real datasets empirically demonstrate that existing methods suffer from a significant coverage deficit even in simple models. In contrast, our methods achieve the desired coverage with reasonably short intervals.

When we are interested in high-dimensional system and focus on classification performance, the $\ell_{1}$-penalized logistic regression is becoming important and popular. However, the Lasso estimates could be problematic when penalties of different coefficients are all the same and not related to the data. We proposed two types of weighted Lasso estimates depending on covariates by the McDiarmid inequality. Given sample size $n$ and dimension of covariates $p$, the finite sample behavior of our proposed methods with a diverging number of predictors is illustrated by non-asymptotic oracle inequalities such as $\ell_{1}$-estimation error and squared prediction error of the unknown parameters. We compare the performance of our methods with former weighted estimates on simulated data, then apply these methods to do real data analysis.

We propose a Distributionally Robust Optimization (DRO) formulation with a Wasserstein-based uncertainty set for selecting grouped variables under perturbations on the data for both linear regression and classification problems. The resulting model offers robustness explanations for Grouped Least Absolute Shrinkage and Selection Operator (GLASSO) algorithms and highlights the connection between robustness and regularization. We prove probabilistic bounds on the out-of-sample loss and the estimation bias, and establish the grouping effect of our estimator, showing that coefficients in the same group converge to the same value as the sample correlation between covariates approaches 1. Based on this result, we propose to use the spectral clustering algorithm with the Gaussian similarity function to perform grouping on the predictors, which makes our approach applicable without knowing the grouping structure a priori. We compare our approach to an array of alternatives and provide extensive numerical results on both synthetic data and a real large dataset of surgery-related medical records, showing that our formulation produces an interpretable and parsimonious model that encourages sparsity at a group level and is able to achieve better prediction and estimation performance in the presence of outliers.

We develop Distributionally Robust Optimization (DRO) formulations for Multivariate Linear Regression (MLR) and Multiclass Logistic Regression (MLG) when both the covariates and responses/labels may be contaminated by outliers. The DRO framework uses a probabilistic ambiguity set defined as a ball of distributions that are close to the empirical distribution of the training set in the sense of the Wasserstein metric. We relax the DRO formulation into a regularized learning problem whose regularizer is a norm of the coefficient matrix. We establish out-of-sample performance guarantees for the solutions to our model, offering insights on the role of the regularizer in controlling the prediction error. Experimental results show that our approach improves the predictive error by 7% -- 37% for MLR, and a metric of robustness by 100% for MLG.