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Spurred on by recent successes in causal inference competitions, Bayesian nonparametric (and high-dimensional) methods have recently seen increased attention in the causal inference literature. In this paper, we present a comprehensive overview of Bayesian nonparametric applications to causal inference. Our aims are to (i) introduce the fundamental Bayesian nonparametric toolkit; (ii) discuss how to determine which tool is most appropriate for a given problem; and (iii) show how to avoid common pitfalls in applying Bayesian nonparametric methods in high-dimensional settings. Unlike standard fixed-dimensional parametric problems, where outcome modeling alone can sometimes be effective, we argue that most of the time it is necessary to model both the selection and outcome processes.

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations can be seen as an expansion of the symmetrized correlations of the atom density, and differ mainly by the choice of basis. Considerable effort has been dedicated to the optimization of the basis set, typically driven by heuristic considerations on the behavior of the regression target. Here we take a different, unsupervised viewpoint, aiming to determine the basis that encodes in the most compact way possible the structural information that is relevant for the dataset at hand. For each training dataset and number of basis functions, one can determine a unique basis that is optimal in this sense, and can be computed at no additional cost with respect to the primitive basis by approximating it with splines. We demonstrate that this construction yields representations that are accurate and computationally efficient, particularly when constructing representations that correspond to high-body order correlations. We present examples that involve both molecular and condensed-phase machine-learning models.

Regression methods for interval-valued data have been increasingly studied in recent years. As most of the existing works focus on linear models, it is important to note that many problems in practice are nonlinear in nature and therefore development of nonlinear regression tools for interval-valued data is crucial. In this paper, we propose a tree-based regression method for interval-valued data, which is well applicable to both linear and nonlinear problems. Unlike linear regression models that usually require additional constraints to ensure positivity of the predicted interval length, the proposed method estimates the regression function in a nonparametric way, so the predicted length is naturally positive without any constraints. A simulation study is conducted that compares our method to popular existing regression models for interval-valued data under both linear and nonlinear settings. Furthermore, a real data example is presented where we apply our method to analyze price range data of the Dow Jones Industrial Average index and its component stocks.

A new approach called ABRF (the attention-based random forest) and its modifications for applying the attention mechanism to the random forest (RF) for regression and classification are proposed. The main idea behind the proposed ABRF models is to assign attention weights with trainable parameters to decision trees in a specific way. The weights depend on the distance between an instance, which falls into a corresponding leaf of a tree, and instances, which fall in the same leaf. This idea stems from representation of the Nadaraya-Watson kernel regression in the form of a RF. Three modifications of the general approach are proposed. The first one is based on applying the Huber's contamination model and on computing the attention weights by solving quadratic or linear optimization problems. The second and the third modifications use the gradient-based algorithms for computing trainable parameters. Numerical experiments with various regression and classification datasets illustrate the proposed method.

Sparse methods are the standard approach to obtain interpretable models with high prediction accuracy. Alternatively, algorithmic ensemble methods can achieve higher prediction accuracy at the cost of loss of interpretability. However, the use of blackbox methods has been heavily criticized for high-stakes decisions and it has been argued that there does not have to be a trade-off between accuracy and interpretability. To combine high accuracy with interpretability, we generalize best subset selection to best split selection. Best split selection constructs a small number of sparse models learned jointly from the data which are then combined in an ensemble. Best split selection determines the models by splitting the available predictor variables among the different models when fitting the data. The proposed methodology results in an ensemble of sparse and diverse models that each provide a possible explanation for the relationship between the predictors and the response. The high computational cost of best split selection motivates the need for computational tractable approximations. We evaluate a method developed by Christidis et al. (2020) which can be seen as a multi-convex relaxation of best split selection.

Thanks to its fine balance between model flexibility and interpretability, the nonparametric additive model has been widely used, and variable selection for this type of model has been frequently studied. However, none of the existing solutions can control the false discovery rate (FDR) unless the sample size tends to infinity. The knockoff framework is a recent proposal that can address this issue, but few knockoff solutions are directly applicable to nonparametric models. In this article, we propose a novel kernel knockoffs selection procedure for the nonparametric additive model. We integrate three key components: the knockoffs, the subsampling for stability, and the random feature mapping for nonparametric function approximation. We show that the proposed method is guaranteed to control the FDR for any sample size, and achieves a power that approaches one as the sample size tends to infinity. We demonstrate the efficacy of our method through intensive simulations and comparisons with the alternative solutions. Our proposal thus makes useful contributions to the methodology of nonparametric variable selection, FDR-based inference, as well as knockoffs.

The goal of regression is to recover an unknown underlying function that best links a set of predictors to an outcome from noisy observations. In nonparametric regression, one assumes that the regression function belongs to a pre-specified infinite-dimensional function space (the hypothesis space). In the online setting, when the observations come in a stream, it is computationally-preferable to iteratively update an estimate rather than refitting an entire model repeatedly. Inspired by nonparametric sieve estimation and stochastic approximation methods, we propose a sieve stochastic gradient descent estimator (Sieve-SGD) when the hypothesis space is a Sobolev ellipsoid. We show that Sieve-SGD has rate-optimal mean squared error (MSE) under a set of simple and direct conditions. The proposed estimator can be constructed with a low computational (time and space) expense: We also formally show that Sieve-SGD requires almost minimal memory usage among all statistically rate-optimal estimators.

We propose a first-order autoregressive (i.e. AR(1)) model for dynamic network processes in which edges change over time while nodes remain unchanged. The model depicts the dynamic changes explicitly. It also facilitates simple and efficient statistical inference methods including a permutation test for diagnostic checking for the fitted network models. The proposed model can be applied to the network processes with various underlying structures but with independent edges. As an illustration, an AR(1) stochastic block model has been investigated in depth, which characterizes the latent communities by the transition probabilities over time. This leads to a new and more effective spectral clustering algorithm for identifying the latent communities. We have derived a finite sample condition under which the perfect recovery of the community structure can be achieved by the newly defined spectral clustering algorithm. Furthermore the inference for a change point is incorporated into the AR(1) stochastic block model to cater for possible structure changes. We have derived the explicit error rates for the maximum likelihood estimator of the change-point. Application with three real data sets illustrates both relevance and usefulness of the proposed AR(1) models and the associate inference methods.

Discrete random structures are important tools in Bayesian nonparametrics and the resulting models have proven effective in density estimation, clustering, topic modeling and prediction, among others. In this paper, we consider nested processes and study the dependence structures they induce. Dependence ranges between homogeneity, corresponding to full exchangeability, and maximum heterogeneity, corresponding to (unconditional) independence across samples. The popular nested Dirichlet process is shown to degenerate to the fully exchangeable case when there are ties across samples at the observed or latent level. To overcome this drawback, inherent to nesting general discrete random measures, we introduce a novel class of latent nested processes. These are obtained by adding common and group-specific completely random measures and, then, normalising to yield dependent random probability measures. We provide results on the partition distributions induced by latent nested processes, and develop an Markov Chain Monte Carlo sampler for Bayesian inferences. A test for distributional homogeneity across groups is obtained as a by product. The results and their inferential implications are showcased on synthetic and real data.

In this paper, we study the optimal convergence rate for distributed convex optimization problems in networks. We model the communication restrictions imposed by the network as a set of affine constraints and provide optimal complexity bounds for four different setups, namely: the function $F(\xb) \triangleq \sum_{i=1}^{m}f_i(\xb)$ is strongly convex and smooth, either strongly convex or smooth or just convex. Our results show that Nesterov's accelerated gradient descent on the dual problem can be executed in a distributed manner and obtains the same optimal rates as in the centralized version of the problem (up to constant or logarithmic factors) with an additional cost related to the spectral gap of the interaction matrix. Finally, we discuss some extensions to the proposed setup such as proximal friendly functions, time-varying graphs, improvement of the condition numbers.