For testing conditional independence (CI) of a response $Y$ and a predictor $X$ given covariates $Z$, the recently introduced model-X (MX) framework has been the subject of active methodological research, especially in the context of MX knockoffs and their successful application to genome-wide association studies. In this paper, we build a theoretical foundation for the MX CI problem, yielding quantitative explanations for empirically observed phenomena and novel insights to guide the design of MX methodology. We focus our analysis on the conditional randomization test (CRT), whose validity conditional on $Y,Z$ allows us to view it as a test of a point null hypothesis involving the conditional distribution of $X$. We use the Neyman-Pearson lemma to derive the most powerful CRT statistic against a point alternative as well as an analogous result for MX knockoffs. We define CRT-style analogs of $t$- and $F$-tests with explicit critical values, and show that they have uniform asymptotic Type-I error control under the assumption that only the first two moments of $X$ given $Z$ are known, a significant relaxation of MX. We derive expressions for the power of these tests against local semiparametric alternatives using Le Cam's local asymptotic normality theory, explicitly capturing the prediction error of the underlying learning algorithm. Finally, we pave the way for estimation in the MX setting by drawing connections to semiparametric statistics and causal inference. Thus, this work forms explicit bridges from MX to both classical statistics (testing) and modern causal inference (estimation).

Graphs are ubiquitous in modelling relational structures. Recent endeavours in machine learning for graph-structured data have led to many architectures and learning algorithms. However, the graph used by these algorithms is often constructed based on inaccurate modelling assumptions and/or noisy data. As a result, it fails to represent the true relationships between nodes. A Bayesian framework which targets posterior inference of the graph by considering it as a random quantity can be beneficial. In this paper, we propose a novel non-parametric graph model for constructing the posterior distribution of graph adjacency matrices. The proposed model is flexible in the sense that it can effectively take into account the output of graph-based learning algorithms that target specific tasks. In addition, model inference scales well to large graphs. We demonstrate the advantages of this model in three different problem settings: node classification, link prediction and recommendation.

We propose a novel framework that unifies and extends existing methods of transfer learning (TL) for regression. To bridge a pretrained source model to the model on a target task, we introduce a density-ratio reweighting function, which is estimated through the Bayesian framework with a specific prior distribution. By changing two intrinsic hyperparameters and the choice of the density-ratio model, the proposed method can integrate three popular methods of TL: TL based on cross-domain similarity regularization, a probabilistic TL using the density-ratio estimation, and fine-tuning of pretrained neural networks. Moreover, the proposed method can benefit from its simple implementation without any additional cost; the model can be fully trained using off-the-shelf libraries for supervised learning in which the original output variable is simply transformed to a new output. We demonstrate its simplicity, generality, and applicability using various real data applications.

This article reviews how organisms learn and recognize the world through the dynamics of neural networks from the perspective of Bayesian inference, and introduces a view on how such dynamics is described by the laws for the entropy of neural activity, a paradigm that we call thermodynamics of the Bayesian brain. The Bayesian brain hypothesis sees the stimulus-evoked activity of neurons as an act of constructing the Bayesian posterior distribution based on the generative model of the external world that an organism possesses. A closer look at the stimulus-evoked activity at early sensory cortices reveals that feedforward connections initially mediate the stimulus-response, which is later modulated by input from recurrent connections. Importantly, not the initial response, but the delayed modulation expresses animals' cognitive states such as awareness and attention regarding the stimulus. Using a simple generative model made of a spiking neural population, we reproduce the stimulus-evoked dynamics with the delayed feedback modulation as the process of the Bayesian inference that integrates the stimulus evidence and a prior knowledge with time-delay. We then introduce a thermodynamic view on this process based on the laws for the entropy of neural activity. This view elucidates that the process of the Bayesian inference works as the recently-proposed information-theoretic engine (neural engine, an analogue of a heat engine in thermodynamics), which allows us to quantify the perceptual capacity expressed in the delayed modulation in terms of entropy.

With the abundance of machine learning methods available and the temptation of using them all in an ensemble method, having a model-agnostic method of feature selection is incredibly alluring. Principal component analysis was developed in 1901 and has been a strong contender in this role since, but in the end is an unsupervised method. It offers no guarantee that the features that are selected have good predictive power because it does not know what is being predicted. To this end, Peng et al. developed the minimum redundancy-maximum relevance (mRMR) method in 2005. It uses the mutual information not only between predictors but also includes the mutual information with the response in its calculation. Estimating mutual information and entropy tend to be expensive and problematic endeavors, which leads to excessive processing times even for dataset that is approximately 750 by 750 in a Leave-One-Subject-Out jackknife situation. To remedy this, we use a method from 2012 called Distance Correlation Sure Independence Screening (DC-SIS) which uses the distance correlation measure of Sz\'ekely et al. to select features that have the greatest dependence with the response. We show that this method produces statistically indistinguishable results to the mRMR selection method on Parkinson's Disease vocal diagnosis data 90 times faster.

When a missing process depends on the missing values themselves, it needs to be explicitly modelled and taken into account while doing likelihood-based inference. We present an approach for building and fitting deep latent variable models (DLVMs) in cases where the missing process is dependent on the missing data. Specifically, a deep neural network enables us to flexibly model the conditional distribution of the missingness pattern given the data. This allows for incorporating prior information about the type of missingness (e.g. self-censoring) into the model. Our inference technique, based on importance-weighted variational inference, involves maximising a lower bound of the joint likelihood. Stochastic gradients of the bound are obtained by using the reparameterisation trick both in latent space and data space. We show on various kinds of data sets and missingness patterns that explicitly modelling the missing process can be invaluable.

Community detection methods attempt to divide a network into groups of nodes that share similar properties, thus revealing its large-scale structure. A major challenge when employing such methods is that they are often degenerate, typically yielding a complex landscape of competing answers. As an attempt to extract understanding from a population of alternative solutions, many methods exist to establish a consensus among them in the form of a single partition "point estimate" that summarizes the whole distribution. Here we show that it is in general not possible to obtain a consistent answer from such point estimates when the underlying distribution is too heterogeneous. As an alternative, we provide a comprehensive set of methods designed to characterize and summarize complex populations of partitions in a manner that captures not only the existing consensus, but also the dissensus between elements of the population. Our approach is able to model mixed populations of partitions where multiple consensuses can coexist, representing different competing hypotheses for the network structure. We also show how our methods can be used to compare pairs of partitions, how they can be generalized to hierarchical divisions, and be used to perform statistical model selection between competing hypotheses.

Density-ratio estimation via classification is a cornerstone of unsupervised learning. It has provided the foundation for state-of-the-art methods in representation learning and generative modelling, with the number of use-cases continuing to proliferate. However, it suffers from a critical limitation: it fails to accurately estimate ratios p/q for which the two densities differ significantly. Empirically, we find this occurs whenever the KL divergence between p and q exceeds tens of nats. To resolve this limitation, we introduce a new framework, telescoping density-ratio estimation (TRE), that enables the estimation of ratios between highly dissimilar densities in high-dimensional spaces. Our experiments demonstrate that TRE can yield substantial improvements over existing single-ratio methods for mutual information estimation, representation learning and energy-based modelling.

Out of the recent advances in systems and control (S\&C)-based analysis of optimization algorithms, not enough work has been specifically dedicated to machine learning (ML) algorithms and its applications. This paper addresses this gap by illustrating how (discrete-time) Lyapunov stability theory can serve as a powerful tool to aid, or even lead, in the analysis (and potential design) of optimization algorithms that are not necessarily gradient-based. The particular ML problem that this paper focuses on is that of parameter estimation in an incomplete-data Bayesian framework via the popular optimization algorithm known as maximum a posteriori expectation-maximization (MAP-EM). Following first principles from dynamical systems stability theory, conditions for convergence of MAP-EM are developed. Furthermore, if additional assumptions are met, we show that fast convergence (linear or quadratic) is achieved, which could have been difficult to unveil without our adopted S\&C approach. The convergence guarantees in this paper effectively expand the set of sufficient conditions for EM applications, thereby demonstrating the potential of similar S\&C-based convergence analysis of other ML algorithms.

Many modern data analyses benefit from explicitly modeling dependence structure in data - such as measurements across time or space, ordered words in a sentence, or genes in a genome. A gold standard evaluation technique is structured cross-validation (CV), which leaves out some data subset (such as data within a time interval or data in a geographic region) in each fold. But CV here can be prohibitively slow due to the need to rerun already-expensive learning algorithms many times. Previous work has shown approximate cross-validation (ACV) methods provide a fast and provably accurate alternative in the setting of empirical risk minimization. But this existing ACV work is restricted to simpler models by the assumptions that (i) data across CV folds are independent and (ii) an exact initial model fit is available. In structured data analyses, both these assumptions are often untrue. In the present work, we address (i) by extending ACV to CV schemes with dependence structure between the folds. To address (ii), we verify - both theoretically and empirically - that ACV quality deteriorates smoothly with noise in the initial fit. We demonstrate the accuracy and computational benefits of our proposed methods on a diverse set of real-world applications.