Entropy regularization in optimal transport (OT) has been the driver of many recent interests for Wasserstein metrics and barycenters in machine learning. It allows to keep the appealing geometrical properties of the unregularized Wasserstein distance while having a significantly lower complexity thanks to Sinkhorn's algorithm. However, entropy brings some inherent smoothing bias, resulting for example in blurred barycenters. This side effect has prompted an increasing temptation in the community to settle for a slower algorithm such as log-domain stabilized Sinkhorn which breaks the parallel structure that can be leveraged on GPUs, or even go back to unregularized OT. Here we show how this bias is tightly linked to the reference measure that defines the entropy regularizer and propose debiased Sinkhorn barycenters that preserve the best of worlds: fast Sinkhorn-like iterations without entropy smoothing. Theoretically, we prove that this debiasing is perfect for Gaussian distributions with equal variance. Empirically, we illustrate the reduced blurring and the computational advantage.

In this paper we propose a scalable, unsupervised approach for detecting anomalies in the Internet of Things (IoT). Complex devices are connected daily and eagerly generate vast streams of multidimensional telemetry. These devices often operate in distinct modes based on external conditions (day/night, occupied/vacant, etc.), and to prevent complete or partial system outage, we would like to recognize as early as possible when these devices begin to operate outside the normal modes. We propose an unsupervised anomaly detection method that creates a negative sample from the positive, observed sample, and trains a classifier to distinguish between positive and negative samples. Using the Concentration Phenomenon, we explain why such a classifier ought to establish suitable decision boundaries between normal and anomalous regions, and show how Integrated Gradients can attribute the anomaly to specific dimensions within the anomalous state vector. We have demonstrated that negative sampling with random forest or neural network classifiers yield significantly higher AUC scores compared to state-of-the-art approaches against benchmark anomaly detection datasets, and a multidimensional, multimodal dataset from real climate control devices. Finally, we describe how negative sampling with neural network classifiers have been successfully deployed at large scale to predict failures in real time in over 15,000 climate-control and power meter devices in 145 office buildings within the California Bay Area.

Bayesian optimization has demonstrated impressive success in finding the optimum input x∗ and output f∗ = f(x∗) = max f(x) of a black-box function f. In some applications, however, the optimum output is known in advance and the goal is to find the corresponding optimum input. Existing work in Bayesian optimization (BO) has not effectively exploited the knowledge of f∗ for optimization. In this paper, we consider a new setting in BO in which the knowledge of the optimum output is available. Our goal is to exploit the knowledge about f∗ to search for the input x∗ efficiently. To achieve this goal, we first transform the Gaussian process surrogate using the information about the optimum output. Then, we propose two acquisition functions, called confidence bound minimization and expected regret minimization, which exploit the knowledge about the optimum output to identify the optimum input more efficient. We show that our approaches work intuitively and quantitatively better performance against standard BO methods. We demonstrate real applications in tuning a deep reinforcement learning algorithm on the CartPole problem and XGBoost on Skin Segmentation dataset in which the optimum values are publicly available.

We study a general class of bilevel problems, consisting in the minimization of an upper-level objective which depends on the solution to a parametric fixed-point equation. Important instances arising in machine learning include hyperparameter optimization, meta-learning, and certain graph and recurrent neural networks. Typically the gradient of the upper-level objective (hypergradient) is hard or even impossible to compute exactly, which has raised the interest in approximation methods. We investigate some popular approaches to compute the hypergradient, based on reverse mode iterative differentiation and approximate implicit differentiation. Under the hypothesis that the fixed point equation is defined by a contraction mapping, we present a unified analysis which allows for the first time to quantitatively compare these methods, providing explicit bounds for their iteration complexity. This analysis suggests a hierarchy in terms of computational efficiency among the above methods, with approximate implicit differentiation based on conjugate gradient performing best. We present an extensive experimental comparison among the methods which confirm the theoretical findings.

Un-trained convolutional neural networks have emerged as highly successful tools for image recovery and restoration. They are capable of solving standard inverse problems such as denoising and compressive sensing with excellent results by simply fitting a neural network model to measurements from a single image or signal without the need for any additional training data. For some applications, this critically requires additional regularization in the form of early stopping the optimization. For signal recovery from a few measurements, however, un-trained convolutional networks have an intriguing self-regularizing property: Even though the network can perfectly fit any image, the network recovers a natural image from few measurements when trained with gradient descent until convergence. In this paper, we provide numerical evidence for this property and study it theoretically. We show that---without any further regularization---an un-trained convolutional neural network can approximately reconstruct signals and images that are sufficiently structured, from a near minimal number of random measurements.

Existing domain adaptation focuses on transferring knowledge between domains with categorical indices (e.g., between datasets A and B). However, many tasks involve continuously indexed domains. For example, in medical applications, one often needs to transfer disease analysis and prediction across patients of different ages, where age acts as a continuous domain index. Such tasks are challenging for prior domain adaptation methods since they ignore the underlying relation among domains. In this paper, we propose the first method for continuously indexed domain adaptation. Our approach combines traditional adversarial adaptation with a novel discriminator that models the encoding-conditioned domain index distribution. Our theoretical analysis demonstrates the value of leveraging the domain index to generate invariant features across a continuous range of domains. Our empirical results show that our approach outperforms the state-of-the-art domain adaption methods on both synthetic and real-world medical datasets.

We investigate the generalisation performance of Distributed Gradient Descent with implicit regularisation and random features in the homogenous setting where a network of agents are given data sampled independently from the same unknown distribution. Along with reducing the memory footprint, random features are particularly convenient in this setting as they provide a common parameterisation across agents that allows to overcome previous difficulties in implementing decentralised kernel regression. Under standard source and capacity assumptions, we establish high probability bounds on the predictive performance for each agent as a function of the step size, number of iterations, inverse spectral gap of the communication matrix and number of random features. By tuning these parameters, we obtain statistical rates that are minimax optimal with respect to the total number of samples in the network. The algorithm provides a linear improvement over single-machine gradient descent in memory cost and, when agents hold enough data with respect to the network size and inverse spectral gap, a linear speed up in computational run-time for any network topology. We present simulations that show how the number of random features, iterations and samples impact predictive performance.

Extreme multi-label classification (XMC) is the problem of finding the relevant labels for an input, from a very large universe of possible labels. We consider XMC in the setting where labels are available only for groups of samples - but not for individual ones. Current XMC approaches are not built for such multi-instance multi-label (MIML) training data, and MIML approaches do not scale to XMC sizes. We develop a new and scalable algorithm to impute individual-sample labels from the group labels; this can be paired with any existing XMC method to solve the aggregated label problem. We characterize the statistical properties of our algorithm under mild assumptions, and provide a new end-to-end framework for MIML as an extension. Experiments on both aggregated label XMC and MIML tasks show the advantages over existing approaches.

The sorting operation is one of the most commonly used building blocks in computer programming. In machine learning, it is often used for robust statistics. However, seen as a function, it is piecewise linear and as a result includes many kinks where it is non-differentiable. More problematic is the related ranking operator, often used for order statistics and ranking metrics. It is a piecewise constant function, meaning that its derivatives are null or undefined. While numerous works have proposed differentiable proxies to sorting and ranking, they do not achieve the $O(n \log n)$ time complexity one would expect from sorting and ranking operations. In this paper, we propose the first differentiable sorting and ranking operators with $O(n \log n)$ time and $O(n)$ space complexity. Our proposal in addition enjoys exact computation and differentiation. We achieve this feat by constructing differentiable operators as projections onto the permutahedron, the convex hull of permutations, and using a reduction to isotonic optimization. Empirically, we confirm that our approach is an order of magnitude faster than existing approaches and showcase two novel applications: differentiable Spearman's rank correlation coefficient and least trimmed squares.

To accelerate kernel methods, we propose a near input sparsity time method for sampling the high-dimensional space implicitly defined by a kernel transformation. Our main contribution is an importance sampling method for subsampling the feature space of a degree $q$ tensoring of data points in almost input sparsity time, improving the recent oblivious sketching of (Ahle et al., 2020) by a factor of $q^{5/2}/\epsilon^2$. This leads to a subspace embedding for the polynomial kernel as well as the Gaussian kernel with a target dimension that is only linearly dependent on the statistical dimension of the kernel and in time which is only linearly dependent on the sparsity of the input dataset. We show how our subspace embedding bounds imply new statistical guarantees for kernel ridge regression. Furthermore, we empirically show that in large-scale regression tasks, our algorithm outperforms state-of-the-art kernel approximation methods.

We present a simple analysis of k-means|| (Bahmani et al., PVLDB 2012) - a distributed variant of the k-means++ algorithm (Arthur and Vassilvitskii, SODA 2007). Moreover, the bound on the number of rounds is improved from $O(\log n)$ to $O(\log n / \log\log n)$, which we show to be tight.

We present a new method for separating a mixed audio sequence, in which multiple voices speak simultaneously. The new method employs gated neural networks that are trained to separate the voices at multiple processing steps, while maintaining the speaker in each output channel fixed. A different model is trained for every number of possible speakers, and the model with the largest number of speakers is employed to select the actual number of speakers in a given sample. Our method greatly outperforms the current state of the art, which, as we show, is not competitive for more than two speakers.

We study the model selection problem in \textit{conditional average treatment effect} (CATE) prediction. Unlike previous works on this topic, we focus on preserving the rank order of the performance of candidate CATE predictors to enable accurate and stable model selection. To this end, we analyze the model performance ranking problem and formulate guidelines to obtain a better evaluation metric. We then propose a novel metric that can identify the ranking of the performance of CATE predictors with high confidence. Empirical evaluations demonstrate that our metric outperforms existing metrics in both model selection and hyperparameter tuning tasks.