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.

Non-negative Matrix Factorization (NMF) has proven to be a powerful unsupervised learning method for uncovering hidden features in complex and noisy data sets with applications in data mining, text recognition, dimension reduction, face recognition, anomaly detection, blind source separation, and many other fields. An important input for NMF is the latent dimensionality of the data, that is, the number of hidden features, K, present in the explored data set. Unfortunately, this quantity is rarely known a priori. We utilize a supervised machine learning approach in combination with a recent method for model determination, called NMFk, to determine the number of hidden features automatically. NMFk performs a set of NMF simulations on an ensemble of matrices, obtained by bootstrapping the initial data set, and determines which K produces stable groups of latent features that reconstruct the initial data set well. We then train a Multi-Layer Perceptron (MLP) classifier network to determine the correct number of latent features utilizing the statistics and characteristics of the NMF solutions, obtained from NMFk. In order to train the MLP classifier, a training set of 58,660 matrices with predetermined latent features were factorized with NMFk. The MLP classifier in conjunction with NMFk maintains a greater than 95% success rate when applied to a held out test set. Additionally, when applied to two well-known benchmark data sets, the swimmer and MIT face data, NMFk/MLP correctly recovered the established number of hidden features. Finally, we compared the accuracy of our method to the ARD, AIC and Stability-based methods.

Beyond the possible misuses of technology, there is an increased awareness that these processes are not neutral and can reproduce and amplify past and current structural inequalities [1, 2]. Within this context, particular interest is paid to the role of machine learning (ML) with well known examples of models biased against historically discriminated groups [3, 4, 5] or the intersection of these groups [6, 7]. Fairness in ML has emerged as a community initially motivated to develop technological solutions to the disparate impact and treatment by biased algorithms [8, 9, 10, 11, 5] that also moves to a broader and multi-disciplinary understanding of the issues of socio-technological interventions [12, 13, 14, 15]. This work contribute to this field by studying how far bias mitigation can go whilst satisfying the accuracy and transparency of the models, thus providing a tool for a wider understanding of the technological boundaries of socio-technical proposals. Bias mitigation techniques can broadly be divided into three non-exclusive categories [16]: (1) preprocessing, (2) inprocessing, and (3) postprocessing. The preprocessing techniques attempt to learn new representations of data to satisfy fairness definitions. The inprocessing methods involve modifying the classifier algorithm by adding a fairness constraint to the optimization problem. The postprocessing methods aim at removing discriminatory decisions after the model is trained. Normally, in inprocessing approaches the fairness criteria are used as an optimization constraint rather than as a guide to build a more equitable prediction model.

Huge amount of applications in various fields, such as gene expression analysis or computer vision, undergo data sets with high-dimensional low-sample-size (HDLSS), which has putted forward great challenges for standard statistical and modern machine learning methods. In this paper, we propose a novel classification criterion on HDLSS, tolerance similarity, which emphasizes the maximization of within-class variance on the premise of class separability. According to this criterion, a novel linear binary classifier is designed, denoted by No-separated Data Maximum Dispersion classifier (NPDMD). The objective of NPDMD is to find a projecting direction w in which all of training samples scatter in as large an interval as possible. NPDMD has several characteristics compared to the state-of-the-art classification methods. First, it works well on HDLSS. Second, it combines the sample statistical information and local structural information (supporting vectors) into the objective function to find the solution of projecting direction in the whole feature spaces. Third, it solves the inverse of high dimensional matrix in low dimensional space. Fourth, it is relatively simple to be implemented based on Quadratic Programming. Fifth, it is robust to the model specification for various real applications. The theoretical properties of NPDMD are deduced. We conduct a series of evaluations on one simulated and six real-world benchmark data sets, including face classification and mRNA classification. NPDMD outperforms those widely used approaches in most cases, or at least obtains comparable results.

The recent advent of powerful generative models has triggered the renewed development of quantitative measures to assess the proximity of two probability distributions. As the scalar Frechet inception distance remains popular, several methods have explored computing entire curves, which reveal the trade-off between the fidelity and variability of the first distribution with respect to the second one. Several of such variants have been proposed independently and while intuitively similar, their relationship has not yet been made explicit. In an effort to make the emerging picture of generative evaluation more clear, we propose a unification of four curves known respectively as: the precision-recall (PR) curve, the Lorenz curve, the receiver operating characteristic (ROC) curve and a special case of R\'enyi divergence frontiers.

Deep Convolutional Neural Networks (DCNNs) are currently the method of choice both for generative, as well as for discriminative learning in computer vision and machine learning. The success of DCNNs can be attributed to the careful selection of their building blocks (e.g., residual blocks, rectifiers, sophisticated normalization schemes, to mention but a few). In this paper, we propose $\Pi$-Nets, a new class of DCNNs. $\Pi$-Nets are polynomial neural networks, i.e., the output is a high-order polynomial of the input. The unknown parameters, which are naturally represented by high-order tensors, are estimated through a collective tensor factorization with factors sharing. We introduce three tensor decompositions that significantly reduce the number of parameters and show how they can be efficiently implemented by hierarchical neural networks. We empirically demonstrate that $\Pi$-Nets are very expressive and they even produce good results without the use of non-linear activation functions in a large battery of tasks and signals, i.e., images, graphs, and audio. When used in conjunction with activation functions, $\Pi$-Nets produce state-of-the-art results in three challenging tasks, i.e. image generation, face verification and 3D mesh representation learning.

Fast reactions to changes in the surrounding visual environment require efficient attention mechanisms to reallocate computational resources to most relevant locations in the visual field. While current computational models keep improving their predictive ability thanks to the increasing availability of data, they still struggle approximating the effectiveness and efficiency exhibited by foveated animals. In this paper, we present a biologically-plausible computational model of focus of attention that exhibits spatiotemporal locality and that is very well-suited for parallel and distributed implementations. Attention emerges as a wave propagation process originated by visual stimuli corresponding to details and motion information. The resulting field obeys the principle of "inhibition of return" so as not to get stuck in potential holes. An accurate experimentation of the model shows that it achieves top level performance in scanpath prediction tasks. This can easily be understood at the light of a theoretical result that we establish in the paper, where we prove that as the velocity of wave propagation goes to infinity, the proposed model reduces to recently proposed state of the art gravitational models of focus of attention.

Motivated by industrial-scale applications, we consider two specific areas of fairness, one connected to the notion of equality of opportunity, and the other one generally tied to fair model performance. Throughout the paper, we consider only methods that can be scaled to Internet-industry size datasets. With this in mind, we propose a simple post-processing method to achieve equality of opportunity and discuss challenges and some solutions in the specific cases of recommendation systems and rankings. We then discuss a class of model performance fairness measures based on conditional ROC curves. We propose both scalable uncertainty assessment tools (that improve upon recent research) as well as scalable penalized methods to improve fairness with respect to these metrics. We provide fast algorithms with an emphasis on making few passes over the data when possible.

Background/introduction: Cross-validation is still uncommon in time series modeling. Echo State Networks (ESNs), as a prime example of Reservoir Computing (RC) models, are known for their fast and precise one-shot learning, that often benefit from good hyper-parameter tuning. This makes them ideal to change the status quo. Methods: We suggest several schemes for cross-validating ESNs and introduce an efficient algorithm for implementing them. This algorithm is presented as two levels of optimizations of doing $k$-fold cross-validation. Training an RC model typically consists of two stages: (i) running the reservoir with the data and (ii) computing the optimal readouts. The first level of our proposed optimization addresses the most computationally expensive part (i) and makes it remain constant irrespective of $k$. It dramatically reduces reservoir computations in any type of RC system and is enough if $k$ is small. The second level of optimization also makes the (ii) part remain constant irrespective of large $k$, as long as the dimension of the output is low. We discuss when the proposed validation schemes for ESNs could be beneficial, three options for producing the final model and empirically investigate them on six different real-world datasets, as well as do empirical computation time experiments. We provide the code in an online repository. Results: Proposed cross-validation schemes give better and more stable test performance in all the six different real-world datasets, three task types. Empirical run times confirm our complexity analysis. Conclusions: In most situations $k$-fold cross-validation of ESNs and many other RC models can be done for virtually the same time complexity as a simple single-split validation. Space complexity can also remain the same in all the cases. This enables cross-validation to become a standard practice in reservoir computing.

Exploratory landscape analysis (ELA) supports supervised learning approaches for automated algorithm selection and configuration by providing sets of features that quantify the most relevant characteristics of the optimization problem at hand. In black-box optimization, where an explicit problem representation is not available, the feature values need to be approximated from a small number of sample points. In practice, uniformly sampled random point sets and Latin hypercube constructions are commonly used sampling strategies. In this work, we analyze how the sampling method and the sample size influence the quality of the feature value approximations and how this quality impacts the accuracy of a standard classification task. While, not unexpectedly, increasing the number of sample points gives more robust estimates for the feature values, to our surprise we find that the feature value approximations for different sampling strategies do not converge to the same value. This implies that approximated feature values cannot be interpreted independently of the underlying sampling strategy. As our classification experiments show, this also implies that the feature approximations used for training a classifier must stem from the same sampling strategy as those used for the actual classification tasks. As a side result we show that classifiers trained with feature values approximated by Sobol' sequences achieve higher accuracy than any of the standard sampling techniques. This may indicate improvement potential for ELA-trained machine learning models.