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The null space of the $k$-th order Laplacian $\mathbf{\mathcal L}_k$, known as the {\em $k$-th homology vector space}, encodes the non-trivial topology of a manifold or a network. Understanding the structure of the homology embedding can thus disclose geometric or topological information from the data. The study of the null space embedding of the graph Laplacian $\mathbf{\mathcal L}_0$ has spurred new research and applications, such as spectral clustering algorithms with theoretical guarantees and estimators of the Stochastic Block Model. In this work, we investigate the geometry of the $k$-th homology embedding and focus on cases reminiscent of spectral clustering. Namely, we analyze the {\em connected sum} of manifolds as a perturbation to the direct sum of their homology embeddings. We propose an algorithm to factorize the homology embedding into subspaces corresponding to a manifold's simplest topological components. The proposed framework is applied to the {\em shortest homologous loop detection} problem, a problem known to be NP-hard in general. Our spectral loop detection algorithm scales better than existing methods and is effective on diverse data such as point clouds and images.

Canonical correlation analysis (CCA) is a technique for measuring the association between two multivariate data matrices. A regularized modification of canonical correlation analysis (RCCA) which imposes an $\ell_2$ penalty on the CCA coefficients is widely used in applications with high-dimensional data. One limitation of such regularization is that it ignores any data structure, treating all the features equally, which can be ill-suited for some applications. In this paper we introduce several approaches to regularizing CCA that take the underlying data structure into account. In particular, the proposed group regularized canonical correlation analysis (GRCCA) is useful when the variables are correlated in groups. We illustrate some computational strategies to avoid excessive computations with regularized CCA in high dimensions. We demonstrate the application of these methods in our motivating application from neuroscience, as well as in a small simulation example.

Linear Mixed Effects (LME) models have been widely applied in clustered data analysis in many areas including marketing research, clinical trials, and biomedical studies. Inference can be conducted using maximum likelihood approach if assuming Normal distributions on the random effects. However, in many applications of economy, business and medicine, it is often essential to impose constraints on the regression parameters after taking their real-world interpretations into account. Therefore, in this paper we extend the classical (unconstrained) LME models to allow for sign constraints on its overall coefficients. We propose to assume a symmetric doubly truncated Normal (SDTN) distribution on the random effects instead of the unconstrained Normal distribution which is often found in classical literature. With the aforementioned change, difficulty has dramatically increased as the exact distribution of the dependent variable becomes analytically intractable. We then develop likelihood-based approaches to estimate the unknown model parameters utilizing the approximation of its exact distribution. Simulation studies have shown that the proposed constrained model not only improves real-world interpretations of results, but also achieves satisfactory performance on model fits as compared to the existing model.

Many data analysis problems can be cast as distance geometry problems in \emph{space forms} -- Euclidean, spherical, or hyperbolic spaces. Often, absolute distance measurements are often unreliable or simply unavailable and only proxies to absolute distances in the form of similarities are available. Hence we ask the following: Given only \emph{comparisons} of similarities amongst a set of entities, what can be said about the geometry of the underlying space form? To study this question, we introduce the notions of the \textit{ordinal capacity} of a target space form and \emph{ordinal spread} of the similarity measurements. The latter is an indicator of complex patterns in the measurements, while the former quantifies the capacity of a space form to accommodate a set of measurements with a specific ordinal spread profile. We prove that the ordinal capacity of a space form is related to its dimension and the sign of its curvature. This leads to a lower bound on the Euclidean and spherical embedding dimension of what we term similarity graphs. More importantly, we show that the statistical behavior of the ordinal spread random variables defined on a similarity graph can be used to identify its underlying space form. We support our theoretical claims with experiments on weighted trees, single-cell RNA expression data and spherical cartographic measurements.

We consider the problem of identifying intermediate variables (or mediators) that regulate the effect of a treatment on a response variable. While there has been significant research on this classical topic, little work has been done when the set of potential mediators is high-dimensional (HD). A further complication arises when these mediators are interrelated (with unknown dependencies). In particular, we assume that the causal structure of the treatment, the confounders, the potential mediators and the response is a (possibly unknown) directed acyclic graph (DAG). HD DAG models have previously been used for the estimation of causal effects from observational data. In particular, methods called IDA and joint-IDA have been developed for estimating the effects of single and multiple simultaneous interventions, respectively. In this paper, we propose an IDA-type method called MIDA for estimating so-called individual mediation effects from HD observational data. Although IDA and joint-IDA estimators have been shown to be consistent in certain sparse HD settings, their asymptotic properties such as convergence in distribution and inferential tools in such settings have remained unknown. In this paper, we prove HD consistency of MIDA for linear structural equation models with sub-Gaussian errors. More importantly, we derive distributional convergence results for MIDA in similar HD settings, which are applicable to IDA and joint-IDA estimators as well. To our knowledge, these are the first such distributional convergence results facilitating inference for IDA-type estimators. These are built on our novel theoretical results regarding uniform bounds for linear regression estimators over varying subsets of HD covariates which may be of independent interest. Finally, we empirically validate our asymptotic theory for MIDA and demonstrate its usefulness via simulations and a real data application.

Linear mixed models (LMMs) are instrumental for regression analysis with structured dependence, such as grouped, clustered, or multilevel data. However, selection among the covariates--while accounting for this structured dependence--remains a challenge. We introduce a Bayesian decision analysis for subset selection with LMMs. Using a Mahalanobis loss function that incorporates the structured dependence, we derive optimal linear actions for any subset of covariates and under any Bayesian LMM. Crucially, these actions inherit shrinkage or regularization and uncertainty quantification from the underlying Bayesian LMM. Rather than selecting a single "best" subset, which is often unstable and limited in its information content, we collect the acceptable family of subsets that nearly match the predictive ability of the "best" subset. The acceptable family is summarized by its smallest member and key variable importance metrics. Customized subset search and out-of-sample approximation algorithms are provided for more scalable computing. These tools are applied to simulated data and a longitudinal physical activity dataset, and in both cases demonstrate excellent prediction, estimation, and selection ability.

Perturbations targeting the graph structure have proven to be extremely effective in reducing the performance of Graph Neural Networks (GNNs), and traditional defenses such as adversarial training do not seem to be able to improve robustness. This work is motivated by the observation that adversarially injected edges effectively can be viewed as additional samples to a node's neighborhood aggregation function, which results in distorted aggregations accumulating over the layers. Conventional GNN aggregation functions, such as a sum or mean, can be distorted arbitrarily by a single outlier. We propose a robust aggregation function motivated by the field of robust statistics. Our approach exhibits the largest possible breakdown point of 0.5, which means that the bias of the aggregation is bounded as long as the fraction of adversarial edges of a node is less than 50\%. Our novel aggregation function, Soft Medoid, is a fully differentiable generalization of the Medoid and therefore lends itself well for end-to-end deep learning. Equipping a GNN with our aggregation improves the robustness with respect to structure perturbations on Cora ML by a factor of 3 (and 5.5 on Citeseer) and by a factor of 8 for low-degree nodes.

We present a new clustering method in the form of a single clustering equation that is able to directly discover groupings in the data. The main proposition is that the first neighbor of each sample is all one needs to discover large chains and finding the groups in the data. In contrast to most existing clustering algorithms our method does not require any hyper-parameters, distance thresholds and/or the need to specify the number of clusters. The proposed algorithm belongs to the family of hierarchical agglomerative methods. The technique has a very low computational overhead, is easily scalable and applicable to large practical problems. Evaluation on well known datasets from different domains ranging between 1077 and 8.1 million samples shows substantial performance gains when compared to the existing clustering techniques.

We consider the exploration-exploitation trade-off in reinforcement learning and we show that an agent imbued with a risk-seeking utility function is able to explore efficiently, as measured by regret. The parameter that controls how risk-seeking the agent is can be optimized exactly, or annealed according to a schedule. We call the resulting algorithm K-learning and show that the corresponding K-values are optimistic for the expected Q-values at each state-action pair. The K-values induce a natural Boltzmann exploration policy for which the `temperature' parameter is equal to the risk-seeking parameter. This policy achieves an expected regret bound of $\tilde O(L^{3/2} \sqrt{S A T})$, where $L$ is the time horizon, $S$ is the number of states, $A$ is the number of actions, and $T$ is the total number of elapsed time-steps. This bound is only a factor of $L$ larger than the established lower bound. K-learning can be interpreted as mirror descent in the policy space, and it is similar to other well-known methods in the literature, including Q-learning, soft-Q-learning, and maximum entropy policy gradient, and is closely related to optimism and count based exploration methods. K-learning is simple to implement, as it only requires adding a bonus to the reward at each state-action and then solving a Bellman equation. We conclude with a numerical example demonstrating that K-learning is competitive with other state-of-the-art algorithms in practice.

Generative models (GMs) such as Generative Adversary Network (GAN) and Variational Auto-Encoder (VAE) have thrived these years and achieved high quality results in generating new samples. Especially in Computer Vision, GMs have been used in image inpainting, denoising and completion, which can be treated as the inference from observed pixels to corrupted pixels. However, images are hierarchically structured which are quite different from many real-world inference scenarios with non-hierarchical features. These inference scenarios contain heterogeneous stochastic variables and irregular mutual dependences. Traditionally they are modeled by Bayesian Network (BN). However, the learning and inference of BN model are NP-hard thus the number of stochastic variables in BN is highly constrained. In this paper, we adapt typical GMs to enable heterogeneous learning and inference in polynomial time.We also propose an extended autoregressive (EAR) model and an EAR with adversary loss (EARA) model and give theoretical results on their effectiveness. Experiments on several BN datasets show that our proposed EAR model achieves the best performance in most cases compared to other GMs. Except for black box analysis, we've also done a serial of experiments on Markov border inference of GMs for white box analysis and give theoretical results.