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We propose new simultaneous inference methods for diagnostic trials with elaborate factorial designs. Instead of the commonly used total area under the receiver operating characteristic curve, we focus on partial areas under the curve as parameters of interest. We construct a nonparametric multiple contrast test for these parameters and show that it asymptotically controls the family-wise type one error rate. Finite sample properties of this test are investigated in a series of computer experiments. We provide empirical and theoretical evidence supporting the conjecture that statistical inference about partial areas under the curve is more efficient than inference about the total area under the curve.

In supervised learning, training and test datasets are often sampled from distinct distributions. Domain adaptation techniques are thus required. Covariate shift adaptation yields good generalization performance when domains differ only by the marginal distribution of features. Covariate shift adaptation is usually implemented using importance weighting, which may fail, according to common wisdom, due to small effective sample sizes (ESS). Previous research argues this scenario is more common in high-dimensional settings. However, how effective sample size, dimensionality, and model performance/generalization are formally related in supervised learning, considering the context of covariate shift adaptation, is still somewhat obscure in the literature. Thus, a main challenge is presenting a unified theory connecting those points. Hence, in this paper, we focus on building a unified view connecting the ESS, data dimensionality, and generalization in the context of covariate shift adaptation. Moreover, we also demonstrate how dimensionality reduction or feature selection can increase the ESS, and argue that our results support dimensionality reduction before covariate shift adaptation as a good practice.

Deep neural networks are notorious for defying theoretical treatment. However, when the number of parameters in each layer tends to infinity the network function is a Gaussian process (GP) and quantitatively predictive description is possible. Gaussian approximation allows to formulate criteria for selecting hyperparameters, such as variances of weights and biases, as well as the learning rate. These criteria rely on the notion of criticality defined for deep neural networks. In this work we describe a new way to diagnose (both theoretically and empirically) this criticality. To that end, we introduce partial Jacobians of a network, defined as derivatives of preactivations in layer $l$ with respect to preactivations in layer $l_0<l$. These quantities are particularly useful when the network architecture involves many different layers. We discuss various properties of the partial Jacobians such as their scaling with depth and relation to the neural tangent kernel (NTK). We derive the recurrence relations for the partial Jacobians and utilize them to analyze criticality of deep MLP networks with (and without) LayerNorm. We find that the normalization layer changes the optimal values of hyperparameters and critical exponents. We argue that LayerNorm is more stable when applied to preactivations, rather than activations due to larger correlation depth.

We study the problem of density estimation for a random vector ${\boldsymbol X}$ in $\mathbb R^d$ with probability density $f(\boldsymbol x)$. For a spanning tree $T$ defined on the vertex set $\{1,\dots ,d\}$, the tree density $f_{T}$ is a product of bivariate conditional densities. The optimal spanning tree $T^*$ is the spanning tree $T$, for which the Kullback-Leibler divergence of $f$ and $f_{T}$ is the smallest. From i.i.d. data we identify the optimal tree $T^*$ and computationally efficiently construct a tree density estimate $f_n$ such that, without any regularity conditions on the density $f$, one has that $\lim_{n\to \infty} \int |f_n(\boldsymbol x)-f_{T^*}(\boldsymbol x)|d\boldsymbol x=0$ a.s. For Lipschitz continuous $f$ with bounded support, $\mathbb E\{ \int |f_n(\boldsymbol x)-f_{T^*}(\boldsymbol x)|d\boldsymbol x\}=O(n^{-1/4})$.

Although neural networks are powerful function approximators, the underlying modelling assumptions ultimately define the likelihood and thus the hypothesis class they are parameterizing. In classification, these assumptions are minimal as the commonly employed softmax is capable of representing any categorical distribution. In regression, however, restrictive assumptions on the type of continuous distribution to be realized are typically placed, like the dominant choice of training via mean-squared error and its underlying Gaussianity assumption. Recently, modelling advances allow to be agnostic to the type of continuous distribution to be modelled, granting regression the flexibility of classification models. While past studies stress the benefit of such flexible regression models in terms of performance, here we study the effect of the model choice on uncertainty estimation. We highlight that under model misspecification, aleatoric uncertainty is not properly captured, and that a Bayesian treatment of a misspecified model leads to unreliable epistemic uncertainty estimates. Overall, our study provides an overview on how modelling choices in regression may influence uncertainty estimation and thus any downstream decision making process.

Approximate Bayesian Computation (ABC) enables statistical inference in complex models whose likelihoods are difficult to calculate but easy to simulate from. ABC constructs a kernel-type approximation to the posterior distribution through an accept/reject mechanism which compares summary statistics of real and simulated data. To obviate the need for summary statistics, we directly compare empirical distributions with a Kullback-Leibler (KL) divergence estimator obtained via classification. In particular, we blend flexible machine learning classifiers within ABC to automate fake/real data comparisons. We consider the traditional accept/reject kernel as well as an exponential weighting scheme which does not require the ABC acceptance threshold. Our theoretical results show that the rate at which our ABC posterior distributions concentrate around the true parameter depends on the estimation error of the classifier. We derive limiting posterior shape results and find that, with a properly scaled exponential kernel, asymptotic normality holds. We demonstrate the usefulness of our approach on simulated examples as well as real data in the context of stock volatility estimation.

The rapid recent progress in machine learning (ML) has raised a number of scientific questions that challenge the longstanding dogma of the field. One of the most important riddles is the good empirical generalization of overparameterized models. Overparameterized models are excessively complex with respect to the size of the training dataset, which results in them perfectly fitting (i.e., interpolating) the training data, which is usually noisy. Such interpolation of noisy data is traditionally associated with detrimental overfitting, and yet a wide range of interpolating models -- from simple linear models to deep neural networks -- have recently been observed to generalize extremely well on fresh test data. Indeed, the recently discovered double descent phenomenon has revealed that highly overparameterized models often improve over the best underparameterized model in test performance. Understanding learning in this overparameterized regime requires new theory and foundational empirical studies, even for the simplest case of the linear model. The underpinnings of this understanding have been laid in very recent analyses of overparameterized linear regression and related statistical learning tasks, which resulted in precise analytic characterizations of double descent. This paper provides a succinct overview of this emerging theory of overparameterized ML (henceforth abbreviated as TOPML) that explains these recent findings through a statistical signal processing perspective. We emphasize the unique aspects that define the TOPML research area as a subfield of modern ML theory and outline interesting open questions that remain.

Residual networks (ResNets) have displayed impressive results in pattern recognition and, recently, have garnered considerable theoretical interest due to a perceived link with neural ordinary differential equations (neural ODEs). This link relies on the convergence of network weights to a smooth function as the number of layers increases. We investigate the properties of weights trained by stochastic gradient descent and their scaling with network depth through detailed numerical experiments. We observe the existence of scaling regimes markedly different from those assumed in neural ODE literature. Depending on certain features of the network architecture, such as the smoothness of the activation function, one may obtain an alternative ODE limit, a stochastic differential equation or neither of these. These findings cast doubts on the validity of the neural ODE model as an adequate asymptotic description of deep ResNets and point to an alternative class of differential equations as a better description of the deep network limit.

Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we prove new universality theorems. More precisely, we consider networks with a single hidden layer, obtained by summing channels formed by applying an equivariant linear operator, a pointwise non-linearity and either an invariant or equivariant linear operator. Recently, Maron et al. (2019) showed that by allowing higher-order tensorization inside the network, universal invariant GNNs can be obtained. As a first contribution, we propose an alternative proof of this result, which relies on the Stone-Weierstrass theorem for algebra of real-valued functions. Our main contribution is then an extension of this result to the equivariant case, which appears in many practical applications but has been less studied from a theoretical point of view. The proof relies on a new generalized Stone-Weierstrass theorem for algebra of equivariant functions, which is of independent interest. Finally, unlike many previous settings that consider a fixed number of nodes, our results show that a GNN defined by a single set of parameters can approximate uniformly well a function defined on graphs of varying size.

In this work, we compare three different modeling approaches for the scores of soccer matches with regard to their predictive performances based on all matches from the four previous FIFA World Cups 2002 - 2014: Poisson regression models, random forests and ranking methods. While the former two are based on the teams' covariate information, the latter method estimates adequate ability parameters that reflect the current strength of the teams best. Within this comparison the best-performing prediction methods on the training data turn out to be the ranking methods and the random forests. However, we show that by combining the random forest with the team ability parameters from the ranking methods as an additional covariate we can improve the predictive power substantially. Finally, this combination of methods is chosen as the final model and based on its estimates, the FIFA World Cup 2018 is simulated repeatedly and winning probabilities are obtained for all teams. The model slightly favors Spain before the defending champion Germany. Additionally, we provide survival probabilities for all teams and at all tournament stages as well as the most probable tournament outcome.