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Bayesian Optimization (BO) is a class of black-box, surrogate-based heuristics that can efficiently optimize problems that are expensive to evaluate, and hence admit only small evaluation budgets. BO is particularly popular for solving numerical optimization problems in industry, where the evaluation of objective functions often relies on time-consuming simulations or physical experiments. However, many industrial problems depend on a large number of parameters. This poses a challenge for BO algorithms, whose performance is often reported to suffer when the dimension grows beyond 15 variables. Although many new algorithms have been proposed to address this problem, it is not well understood which one is the best for which optimization scenario. In this work, we compare five state-of-the-art high-dimensional BO algorithms, with vanilla BO and CMA-ES on the 24 BBOB functions of the COCO environment at increasing dimensionality, ranging from 10 to 60 variables. Our results confirm the superiority of BO over CMA-ES for limited evaluation budgets and suggest that the most promising approach to improve BO is the use of trust regions. However, we also observe significant performance differences for different function landscapes and budget exploitation phases, indicating improvement potential, e.g., through hybridization of algorithmic components.

Understanding treatment effect heterogeneity is vital to many scientific fields because the same treatment may affect different individuals differently. Quantile regression provides a natural framework for modeling such heterogeneity. We propose a new method for inference on heterogeneous quantile treatment effects in the presence of high-dimensional covariates. Our estimator combines an $\ell_1$-penalized regression adjustment with a quantile-specific bias correction scheme based on rank scores. We study the theoretical properties of this estimator, including weak convergence and semiparametric efficiency of the estimated heterogeneous quantile treatment effect process. We illustrate the finite-sample performance of our approach through simulations and an empirical example, dealing with the differential effect of statin usage for lowering low-density lipoprotein cholesterol levels for the Alzheimer's disease patients who participated in the UK Biobank study.

We provide a rigorous analysis of training by variational inference (VI) of Bayesian neural networks in the two-layer and infinite-width case. We consider a regression problem with a regularized evidence lower bound (ELBO) which is decomposed into the expected log-likelihood of the data and the Kullback-Leibler (KL) divergence between the a priori distribution and the variational posterior. With an appropriate weighting of the KL, we prove a law of large numbers for three different training schemes: (i) the idealized case with exact estimation of a multiple Gaussian integral from the reparametrization trick, (ii) a minibatch scheme using Monte Carlo sampling, commonly known as Bayes by Backprop, and (iii) a new and computationally cheaper algorithm which we introduce as Minimal VI. An important result is that all methods converge to the same mean-field limit. Finally, we illustrate our results numerically and discuss the need for the derivation of a central limit theorem.

The Bayesian Context Trees (BCT) framework is a recently introduced, general collection of statistical and algorithmic tools for modelling, analysis and inference with discrete-valued time series. The foundation of this development is built in part on some well-known information-theoretic ideas and techniques, including Rissanen's tree sources and Willems et al.'s context-tree weighting algorithm. This paper presents a collection of theoretical results that provide mathematical justifications and further insight into the BCT modelling framework and the associated practical tools. It is shown that the BCT prior predictive likelihood (the probability of a time series of observations averaged over all models and parameters) is both pointwise and minimax optimal, in agreement with the MDL principle and the BIC criterion. The posterior distribution is shown to be asymptotically consistent with probability one (over both models and parameters), and asymptotically Gaussian (over the parameters). And the posterior predictive distribution is also shown to be asymptotically consistent with probability one.

The quantile varying coefficient (VC) model can flexibly capture dynamical patterns of regression coefficients. In addition, due to the quantile check loss function, it is robust against outliers and heavy-tailed distributions of the response variable, and can provide a more comprehensive picture of modeling via exploring the conditional quantiles of the response variable. Although extensive studies have been conducted to examine variable selection for the high-dimensional quantile varying coefficient models, the Bayesian analysis has been rarely developed. The Bayesian regularized quantile varying coefficient model has been proposed to incorporate robustness against data heterogeneity while accommodating the non-linear interactions between the effect modifier and predictors. Selecting important varying coefficients can be achieved through Bayesian variable selection. Incorporating the multivariate spike-and-slab priors further improves performance by inducing exact sparsity. The Gibbs sampler has been derived to conduct efficient posterior inference of the sparse Bayesian quantile VC model through Markov chain Monte Carlo (MCMC). The merit of the proposed model in selection and estimation accuracy over the alternatives has been systematically investigated in simulation under specific quantile levels and multiple heavy-tailed model errors. In the case study, the proposed model leads to identification of biologically sensible markers in a non-linear gene-environment interaction study using the NHS data.

Decision tree learning is increasingly being used for pointwise inference. Important applications include causal heterogenous treatment effects and dynamic policy decisions, as well as conditional quantile regression and design of experiments, where tree estimation and inference is conducted at specific values of the covariates. In this paper, we call into question the use of decision trees (trained by adaptive recursive partitioning) for such purposes by demonstrating that they can fail to achieve polynomial rates of convergence in uniform norm, even with pruning. Instead, the convergence may be poly-logarithmic or, in some important special cases, such as honest regression trees, fail completely. We show that random forests can remedy the situation, turning poor performing trees into nearly optimal procedures, at the cost of losing interpretability and introducing two additional tuning parameters. The two hallmarks of random forests, subsampling and the random feature selection mechanism, are seen to each distinctively contribute to achieving nearly optimal performance for the model class considered.

Prior knowledge and symbolic rules in machine learning are often expressed in the form of label constraints, especially in structured prediction problems. In this work, we compare two common strategies for encoding label constraints in a machine learning pipeline, regularization with constraints and constrained inference, by quantifying their impact on model performance. For regularization, we show that it narrows the generalization gap by precluding models that are inconsistent with the constraints. However, its preference for small violations introduces a bias toward a suboptimal model. For constrained inference, we show that it reduces the population risk by correcting a model's violation, and hence turns the violation into an advantage. Given these differences, we further explore the use of two approaches together and propose conditions for constrained inference to compensate for the bias introduced by regularization, aiming to improve both the model complexity and optimal risk.

Phylogenetic inference, grounded in molecular evolution models, is essential for understanding the evolutionary relationships in biological data. Accounting for the uncertainty of phylogenetic tree variables, which include tree topologies and evolutionary distances on branches, is crucial for accurately inferring species relationships from molecular data and tasks requiring variable marginalization. Variational Bayesian methods are key to developing scalable, practical models; however, it remains challenging to conduct phylogenetic inference without restricting the combinatorially vast number of possible tree topologies. In this work, we introduce a novel, fully differentiable formulation of phylogenetic inference that leverages a unique representation of topological distributions in continuous geometric spaces. Through practical considerations on design spaces and control variates for gradient estimations, our approach, GeoPhy, enables variational inference without limiting the topological candidates. In experiments using real benchmark datasets, GeoPhy significantly outperformed other approximate Bayesian methods that considered whole topologies.

We consider the problem of uncertainty quantification in change point regressions, where the signal can be piecewise polynomial of arbitrary but fixed degree. That is we seek disjoint intervals which, uniformly at a given confidence level, must each contain a change point location. We propose a procedure based on performing local tests at a number of scales and locations on a sparse grid, which adapts to the choice of grid in the sense that by choosing a sparser grid one explicitly pays a lower price for multiple testing. The procedure is fast as its computational complexity is always of the order $\mathcal{O} (n \log (n))$ where $n$ is the length of the data, and optimal in the sense that under certain mild conditions every change point is detected with high probability and the widths of the intervals returned match the mini-max localisation rates for the associated change point problem up to log factors. A detailed simulation study shows our procedure is competitive against state of the art algorithms for similar problems. Our procedure is implemented in the R package ChangePointInference which is available via //github.com/gaviosha/ChangePointInference.

Analyzing observational data from multiple sources can be useful for increasing statistical power to detect a treatment effect; however, practical constraints such as privacy considerations may restrict individual-level information sharing across data sets. This paper develops federated methods that only utilize summary-level information from heterogeneous data sets. Our federated methods provide doubly-robust point estimates of treatment effects as well as variance estimates. We derive the asymptotic distributions of our federated estimators, which are shown to be asymptotically equivalent to the corresponding estimators from the combined, individual-level data. We show that to achieve these properties, federated methods should be adjusted based on conditions such as whether models are correctly specified and stable across heterogeneous data sets.