While high-dimensional data has been ubiquitous for some time, the use of longitudinal high-dimensional data or grouped (clustered) high-dimensional data has been recently increasing in research. For example, some genetic studies gather gene expression levels for an individual on multiple occasions in response to an exposure over time (Banchereau et al., 2016). Other ongoing studies - like the UK Biobank and the Adolescent Brain Cognitive Development Study - collect high-dimensional genetic/imaging information longitudinally to learn how individual changes in these markers are related to outcomes (Cole, 2020; Saragosa-Harris et al., 2022). Such data usually violates the traditional linear regression assumption that observations are independently and identically distributed. Data analysis should account for the dependence between observations belonging to the same individual. For the low dimensional setting where n p, extensive methodology is available for handling such data structures, e.g., linear mixed models (LMMs). The fields of LMMs and high-dimensional linear regression have extensive bodies of literature. However, they are largely separate, with a very narrow body of literature existing at the intersection of LMMs and high-dimensional longitudinal data (where p n). Unlike low-dimensional (p n) LMMs for which restricted maximum likelihood (REML) methods are readily available, fitting high-dimensional LMMs is considerably more challenging due to the non-convexity of the optimization function, which requires the inversion of large matrices in addition to iterative approaches. The few available methods for highdimensional LMMs rely on sparsity-inducing penalizations (e.g.

Supervised contrastive loss (SCL) is a competitive and often superior alternative to the cross-entropy loss for classification. While prior studies have demonstrated that both losses yield symmetric training representations under balanced data, this symmetry breaks under class imbalances. This paper presents an intriguing discovery: the introduction of a ReLU activation at the final layer effectively restores the symmetry in SCL-learned representations. We arrive at this finding analytically, by establishing that the global minimizers of an unconstrained features model with SCL loss and entry-wise non-negativity constraints form an orthogonal frame. Extensive experiments conducted across various datasets, architectures, and imbalance scenarios corroborate our finding. Importantly, our experiments reveal that the inclusion of the ReLU activation restores symmetry without compromising test accuracy. This constitutes the first geometry characterization of SCL under imbalances. Additionally, our analysis and experiments underscore the pivotal role of batch selection strategies in representation geometry. By proving necessary and sufficient conditions for mini-batch choices that ensure invariant symmetric representations, we introduce batch-binding as an efficient strategy that guarantees these conditions hold.

Online nonparametric estimators are gaining popularity due to their efficient computation and competitive generalization abilities. An important example includes variants of stochastic gradient descent. These algorithms often take one sample point at a time and instantly update the parameter estimate of interest. In this work we consider model selection and hyperparameter tuning for such online algorithms. We propose a weighted rolling-validation procedure, an online variant of leave-one-out cross-validation, that costs minimal extra computation for many typical stochastic gradient descent estimators. Similar to batch cross-validation, it can boost base estimators to achieve a better, adaptive convergence rate. Our theoretical analysis is straightforward, relying mainly on some general statistical stability assumptions. The simulation study underscores the significance of diverging weights in rolling validation in practice and demonstrates its sensitivity even when there is only a slim difference between candidate estimators.

Distributional Random Forest (DRF) is a flexible forest-based method to estimate the full conditional distribution of a multivariate output of interest given input variables. In this article, we introduce a variable importance algorithm for DRFs, based on the well-established drop and relearn principle and MMD distance. While traditional importance measures only detect variables with an influence on the output mean, our algorithm detects variables impacting the output distribution more generally. We show that the introduced importance measure is consistent, exhibits high empirical performance on both real and simulated data, and outperforms competitors. In particular, our algorithm is highly efficient to select variables through recursive feature elimination, and can therefore provide small sets of variables to build accurate estimates of conditional output distributions.

In drug discovery, it is vital to confirm the predictions of pharmaceutical properties from computational models using costly wet-lab experiments. Hence, obtaining reliable uncertainty estimates is crucial for prioritizing drug molecules for subsequent experimental validation. Conformal Prediction (CP) is a promising tool for creating such prediction sets for molecular properties with a coverage guarantee. However, the exchangeability assumption of CP is often challenged with covariate shift in drug discovery tasks: Most datasets contain limited labeled data, which may not be representative of the vast chemical space from which molecules are drawn. To address this limitation, we propose a method called CoDrug that employs an energy-based model leveraging both training data and unlabelled data, and Kernel Density Estimation (KDE) to assess the densities of a molecule set. The estimated densities are then used to weigh the molecule samples while building prediction sets and rectifying for distribution shift. In extensive experiments involving realistic distribution drifts in various small-molecule drug discovery tasks, we demonstrate the ability of CoDrug to provide valid prediction sets and its utility in addressing the distribution shift arising from de novo drug design models. On average, using CoDrug can reduce the coverage gap by over 35% when compared to conformal prediction sets not adjusted for covariate shift.

Designing products to meet consumers' preferences is essential for a business's success. We propose the Gradient-based Survey (GBS), a discrete choice experiment for multiattribute product design. The experiment elicits consumer preferences through a sequence of paired comparisons for partial profiles. GBS adaptively constructs paired comparison questions based on the respondents' previous choices. Unlike the traditional random utility maximization paradigm, GBS is robust to model misspecification by not requiring a parametric utility model. Cross-pollinating the machine learning and experiment design, GBS is scalable to products with hundreds of attributes and can design personalized products for heterogeneous consumers. We demonstrate the advantage of GBS in accuracy and sample efficiency compared to the existing parametric and nonparametric methods in simulations.

Latent Gaussian process (GP) models are flexible probabilistic non-parametric function models. Vecchia approximations are accurate approximations for GPs to overcome computational bottlenecks for large data, and the Laplace approximation is a fast method with asymptotic convergence guarantees to approximate marginal likelihoods and posterior predictive distributions for non-Gaussian likelihoods. Unfortunately, the computational complexity of combined Vecchia-Laplace approximations grows faster than linearly in the sample size when used in combination with direct solver methods such as the Cholesky decomposition. Computations with Vecchia-Laplace approximations thus become prohibitively slow precisely when the approximations are usually the most accurate, i.e., on large data sets. In this article, we present several iterative methods for inference with Vecchia-Laplace approximations which make computations considerably faster compared to Cholesky-based calculations. We analyze our proposed methods theoretically and in experiments with simulated and real-world data. In particular, we obtain a speed-up of an order of magnitude compared to Cholesky-based inference and a threefold increase in prediction accuracy in terms of the continuous ranked probability score compared to a state-of-the-art method on a large satellite data set. All methods are implemented in a free C++ software library with high-level Python and R packages.

This crucially differs from existing methods, which only focus on the spurious concept features, risking the loss of vital main-task information. Furthermore, we make the identification of the subspaces systematic by introducing statistical tests that attribute directions in the embedding space to either the main-task or the spurious concept. The method, which we call Joint Subspace Estimation (JSE), is shown to be robust against the strength of the spurious correlation and to outperform existing concept-removal methods for a Toy dataset as well as benchmark datasets for image recognition (Waterbirds, CelebA) and natural language processing (MultiNLI). A high-level overview of the method is given in Figure 1. Figure 1: High-level overview of Joint Subspace Estimation (JSE) for concept removal: the input x is fed through a neural network f(x), from which we can extract the vector representation z. Within the vector representation, two orthogonal subspaces are identified: one related to the spurious concept (the background), and one to the main-task concept (bird type). JSE estimates the subspaces of the two concepts simultaneously to prevent mixing of spurious and main-task features.

Sampling from a target probability distribution whose density is known up to a normalization constant is a fundamental task in computational statistics and machine learning. It can be naturally formulated as optimizing a functional measuring the dissimilarity to the target probability distribution, typically the Kullback-Leibler (KL) divergence. From there, it is natural to consider optimization schemes over the space of probability distributions, to design a sequence of distributions approximating the target one. Depending on the chosen geometry over the search space and the time discretization, one may obtain different schemes. For instance, one possible framework is to restrict the search space to the Wasserstein space, i.e. probability distributions with bounded second moments equipped with the Wasserstein-2 distance (Ambrosio et al., 2008). The latter is equipped with a rich Riemannian structure (Otto and Villani, 2000) that enables to define Wasserstein-2 gradient flows, i.e. paths of distributions decreasing the objective functional of steepest descent according to this metric. It is well-known that the Wasserstein gradient flow of the KL can be implemented by a Langevin diffusion on the ambient space (Jordan et al., 1998) and easily discretized in time, resulting in the Langevin Monte Carlo (or Unadjusted Langevin) algorithm (Roberts and Tweedie, 1996). The latter is one of the most famous Markov Chain Monte Carlo (MCMC) algorithms - maybe the most canonical - that generate Markov chains in the ambient space, whose law approximates the target distribution for a large time horizon. Many other time discretizations of the KL Wasserstein gradient flow (Salim et al., 2020; Mou et al., 2021) or its gradient flow with respect to similar optimal transport geometries have been considered in the literature (Liu, 2017; Garbuno-Inigo et al., 2020).

We study the problem of learning mixtures of linear classifiers under Gaussian covariates. Given sample access to a mixture of $r$ distributions on $\mathbb{R}^n$ of the form $(\mathbf{x},y_{\ell})$, $\ell\in [r]$, where $\mathbf{x}\sim\mathcal{N}(0,\mathbf{I}_n)$ and $y_\ell=\mathrm{sign}(\langle\mathbf{v}_\ell,\mathbf{x}\rangle)$ for an unknown unit vector $\mathbf{v}_\ell$, the goal is to learn the underlying distribution in total variation distance. Our main result is a Statistical Query (SQ) lower bound suggesting that known algorithms for this problem are essentially best possible, even for the special case of uniform mixtures. In particular, we show that the complexity of any SQ algorithm for the problem is $n^{\mathrm{poly}(1/\Delta) \log(r)}$, where $\Delta$ is a lower bound on the pairwise $\ell_2$-separation between the $\mathbf{v}_\ell$'s. The key technical ingredient underlying our result is a new construction of spherical designs that may be of independent interest.