Models that employ latent variables to capture structure in observed data lie at the heart of many current unsupervised learning algorithms, but exact maximum-likelihood learning for powerful and flexible latent-variable models is almost always intractable. Thus, state-of-the-art approaches either abandon the maximum-likelihood framework entirely, or else rely on a variety of variational approximations to the posterior distribution over the latents. Here, we propose an alternative approach that we call amortised learning. Rather than computing an approximation to the posterior over latents, we use a wake-sleep Monte-Carlo strategy to learn a function that directly estimates the maximum-likelihood parameter updates. Amortised learning is possible whenever samples of latents and observations can be simulated from the generative model, treating the model as a ``black box''. We demonstrate its effectiveness on a wide range of complex models, including those with latents that are discrete or supported on non-Euclidean spaces.

We introduce a family of multilayer graph kernels and establish new links between graph convolutional neural networks and kernel methods. Our approach generalizes convolutional kernel networks to graph-structured data, by representing graphs as a sequence of kernel feature maps, where each node carries information about local graph substructures. On the one hand, the kernel point of view offers an unsupervised, expressive, and easy-to-regularize data representation, which is useful when limited samples are available. On the other hand, our model can also be trained end-to-end on large-scale data, leading to new types of graph convolutional neural networks. We show that our method achieves state-of-the-art performance on several graph classification benchmarks, while offering simple model interpretation. Our code is freely available at https://github.com/claying/GCKN.

In this work, we pose the question whether it is possible to design and train an autoencoder model in an end-to-end fashion to learn representations in the multivariate Bernoulli latent space, and achieve performance comparable with the state-of-the-art variational methods. Moreover, we investigate how to generate novel samples and perform smooth interpolation and attributes modification in the binary latent space. To meet our objective, we propose a simplified, deterministic model with a straight-through gradient estimator to learn the binary latents and show its competitiveness with the latest VAE methods. Furthermore, we propose a novel method based on a random hyperplane rounding for sampling and smooth interpolation in the latent space. Our method performs on a par or better than the current state-of-the-art methods on common CelebA, CIFAR-10 and MNIST datasets.

A classic problem in unsupervised learning and data analysis is to find simpler and easy-to-visualize representations of the data that preserve its essential properties. A widely-used method to preserve the underlying hierarchical structure of the data while reducing its complexity is to find an embedding of the data into a tree or an ultrametric, but computing such an embedding on a data set of $n$ points in $\Omega(\log n)$ dimensions incurs a quite prohibitive running time of $\Theta(n^2)$. In this paper, we provide a new algorithm which takes as input a set of points $P$ in $\R^d$, and for every $c\ge 1$, runs in time $n^{1+\frac{\rho}{c^2}}$ (for some universal constant $\rho>1$) to output an ultrametric $\Delta$ such that for any two points $u,v$ in $P$, we have $\Delta(u,v)$ is within a multiplicative factor of $5c$ to the distance between $u$ and $v$ in the best ultrametric representation of $P$. Here, the best ultrametric is the ultrametric $\tilde\Delta$ that minimizes the maximum distance distortion with respect to the $\ell_2$ distance, namely that minimizes $\underset{u,v \in P}{\max}\ \nicefrac{\tilde\Delta(u,v)}{\|u-v\|_2}$. We complement the above result by showing that under popular complexity theoretic assumptions, for every constant $\varepsilon>0$, no algorithm with running time $n^{2-\varepsilon}$ can distinguish between inputs in $\ell_\infty$-metric that admit isometric embedding and those that incur a distortion of $\nicefrac{3}{2}$. Finally, we present empirical evaluation on classic machine learning datasets and show that the output of our algorithm is comparable to the output of the linkage algorithms while achieving a much faster running time.

In this paper, we introduce the Preselection Bandit problem, in which the learner preselects a subset of arms (choice alternatives) for a user, which then chooses the final arm from this subset. The learner is not aware of the user's preferences, but can learn them from observed choices. In our concrete setting, we allow these choices to be stochastic and model the user's actions by means of the Plackett-Luce model. The learner's main task is to preselect subsets that eventually lead to highly preferred choices. To formalize this goal, we introduce a reasonable notion of regret and derive lower bounds on the expected regret. Moreover, we propose algorithms for which the upper bound on expected regret matches the lower bound up to a logarithmic term of the time horizon.

Computing equilibrium states for many-body systems, such as molecules, is a long-standing challenge. In the absence of methods for generating statistically independent samples, great computational effort is invested in simulating these systems using, for example, Markov chain Monte Carlo. We present a probabilistic model that generates such samples for molecules from their graph representations. Our model learns a low-dimensional manifold that preserves the geometry of local atomic neighborhoods through a principled learning representation that is based on Euclidean distance geometry. In a new benchmark for molecular conformation generation, we show experimentally that our generative model achieves state-of-the-art accuracy. Finally, we show how to use our model as a proposal distribution in an importance sampling scheme to compute molecular properties.

The seasonal epidemic of influenza costs thousands of lives each year in the US. While influenza epidemics occur every year, timing and size of the epidemic vary strongly from season to season. This complicates the public health efforts to adequately respond to such epidemics. Forecasting techniques to predict the development of seasonal epidemics such as influenza, are of great help to public health decision making. Therefore, the US Center for Disease Control and Prevention (CDC) has initiated a yearly challenge to forecast influenza-like illness. Here, we propose a new framework based on Gaussian process (GP) for seasonal epidemics forecasting and demonstrate its capability on the CDC reference data on influenza like illness: our framework leads to accurate forecasts with small but reliable uncertainty estimation. We compare our framework to several state of the art benchmarks and show competitive performance. We, therefore, believe that our GP based framework for seasonal epidemics forecasting will play a key role for future influenza forecasting and, lead to further research in the area.

A fundamental task in kernel methods is to pick nodes and weights, so as to approximate a given function from an RKHS by the weighted sum of kernel translates located at the nodes. This is the crux of kernel density estimation, kernel quadrature, or interpolation from discrete samples. Furthermore, RKHSs offer a convenient mathematical and computational framework. We introduce and analyse continuous volume sampling (VS), the continuous counterpart -for choosing node locations- of a discrete distribution introduced in (Deshpande & Vempala, 2006). Our contribution is theoretical: we prove almost optimal bounds for interpolation and quadrature under VS. While similar bounds already exist for some specific RKHSs using ad-hoc node constructions, VS offers bounds that apply to any Mercer kernel and depend on the spectrum of the associated integration operator. We emphasize that, unlike previous randomized approaches that rely on regularized leverage scores or determinantal point processes, evaluating the pdf of VS only requires pointwise evaluations of the kernel. VS is thus naturally amenable to MCMC samplers.

Bayesian optimization (BO) methods often rely on the assumption that the objective function is well-behaved, but in practice, this is seldom true for real-world objectives even if noise-free observations can be collected. Common approaches, which try to model the objective as precisely as possible, often fail to make progress by spending too many evaluations modeling irrelevant details. We address this issue by proposing surrogate models that focus on the well-behaved structure in the objective function, which is informative for search, while ignoring detrimental structure that is challenging to model from few observations. First, we demonstrate that surrogate models with appropriate noise distributions can absorb challenging structures in the objective function by treating them as irreducible uncertainty. Secondly, we show that a latent Gaussian process is an excellent surrogate for this purpose, comparing with Gaussian processes with standard noise distributions. We perform numerous experiments on a range of BO benchmarks and find that our approach improves reliability and performance when faced with challenging objective functions.

Bayesian optimization is an effective method for finding extrema of a black-box function. We propose a new type of Bayesian optimization for learning user preferences in high-dimensional spaces. The central assumption is that the underlying objective function cannot be evaluated directly, but instead a minimizer along a projection can be queried, which we call a projective preferential query. The form of the query allows for feedback that is natural for a human to give, and which enables interaction. This is demonstrated in a user experiment in which the user feedback comes in the form of optimal position and orientation of a molecule adsorbing to a surface. We demonstrate that our framework is able to find a global minimum of a high-dimensional black-box function, which is an infeasible task for existing preferential Bayesian optimization frameworks that are based on pairwise comparisons.

Machine Teaching studies how efficiently a Teacher can guide a Learner to a target hypothesis. We focus on the model of Machine Teaching with a black box learner introduced in [Dasgupta et al., ICML 2019], where the teaching is done interactively without having any knowledge of the Learner's algorithm and class of hypotheses, apart from the fact that it contains the target hypothesis $h^*$. We first refine some existing results for this model and, then, we study new variants of it. Motivated by the realistic possibility that $h^*$ is not available to the learner, we consider the case where the teacher can only aim at having the learner converge to a best available approximation of $h^*$. We also consider weaker black box learners, where, in each round, the choice of the consistent hypothesis returned to the Teacher is not adversarial, and in particular, we show that better provable bounds can be obtained for a type of Learner that moves to the next hypothesis smoothly, preferring hypotheses that are close to the current one; and for another type of Learner that can provide to the Teacher hypotheses chosen at random among those consistent with the examples received so far. Finally, we present an empirical evaluation of our basic interactive teacher on real datasets.

In this paper we describe a new parallel algorithm called Fast Adaptive Sequencing Technique (FAST) for maximizing a monotone submodular function under a cardinality constraint k. This algorithm achieves the optimal 1-1/e approximation guarantee and is orders of magnitude faster than the state-of-the-art on a variety of experiments over real-world data sets. Following recent work by Balkanski and Singer (2018), there has been a great deal of research on algorithms whose theoretical parallel runtime is exponentially faster than algorithms used for submodular maximization over the past 40 years. However, while these new algorithms are fast in terms of asymptotic worst-case guarantees, it is computationally infeasible to use them in practice even on small data sets because the number of rounds and queries they require depend on large constants and high-degree polynomials in terms of precision and confidence. The design principles behind the FAST algorithm we present here are a significant departure from those of recent theoretically fast algorithms. Rather than optimize for asymptotic theoretical guarantees, the design of FAST introduces several new techniques that achieve remarkable practical and theoretical parallel runtimes. The approximation guarantee obtained by FAST is arbitrarily close to 1 - 1/e, and its asymptotic parallel runtime (adaptivity) is O(log(n) log^2(log k)) using O(n log log(k)) total queries. We show that FAST is orders of magnitude faster than any algorithm for submodular maximization we are aware of, including hyper-optimized parallel versions of state-of-the-art serial algorithms, by running experiments on large data sets.

In pursuit of resource-economical machine learning, attempts have been made to dynamically adjust computation workloads in different training stages, i.e., starting with a shallow network and gradually increasing the model depth (and computation workloads) during training. However, there is neither guarantee nor guidance on designing such network grow, due to the lack of its theoretical underpinnings. In this work, to explore the theory behind, we conduct theoretical analyses from an ordinary differential equation perspective. Specifically, we illustrate the dynamics of network growth and propose a novel performance measure specific to the depth increase. Illuminated by our analyses, we move towards theoretically sound growing operations and schedulers, giving rise to an adaptive training algorithm for residual networks, LipGrow, which automatically increases network depth thus accelerates training. In our experiments, it achieves comparable performance while reducing ∼ 50% of training time.

The notion of concept drift refers to the phenomenon that the distribution, which is underlying the observed data, changes over time; as a consequence machine learning models may become inaccurate and need adjustment. Many online learning schemes include drift detection to actively detect and react to observed changes. Yet, reliable drift detection constitutes a challenging problem in particular in the context of high dimensional data, varying drift characteristics, and the absence of a parametric model such as a classification scheme which reflects the drift. In this paper we present a novel concept drift detection method, Dynamic Adapting Window Independence Drift Detection (DAWIDD), which aims for non-parametric drift detection of diverse drift characteristics. For this purpose, we establish a mathematical equivalence of the presence of drift to the dependency of specific random variables in an according drift process. This allows us to rely on independence tests rather than parametric models or the classification loss, resulting in a fairly robust scheme to universally detect different types of drift, as it is also confirmed in experiments.

Neural networks with binary weights are computation-efficient and hardware-friendly, but their training is challenging because it involves a discrete optimization problem. Surprisingly, ignoring the discrete nature of the problem and using gradient-based methods, such as Straight-Through Estimator, still works well in practice. This raises the question: are there principled approaches which justify such methods? In this paper, we propose such an approach using the Bayesian learning rule. The rule, when applied to estimate a Bernoulli distribution over the binary weights, results in an algorithm which justifies some of the algorithmic choices made by the previous approaches. The algorithm not only obtains state-of-the-art performance, but also enables uncertainty estimation and continual learning to avoid catastrophic forgetting. Our work provides a principled approach for training binary neural networks which also justifies and extends existing approaches.

Policy optimization methods are one of the most widely used classes of Reinforcement Learning (RL) algorithms. Yet, so far, such methods have been mostly analyzed from an optimization perspective, without addressing the problem of exploration, or by making strong assumptions on the interaction with the environment. In this paper we consider model-based RL in the tabular finite-horizon MDP setting with unknown transitions and bandit feedback. For this setting, we propose an optimistic trust region policy optimization (TRPO) algorithm for which we establish $\tilde O(\sqrt{S^2 A H^4 K})$ regret for stochastic rewards. Furthermore, we prove $\tilde O( \sqrt{ S^2 A H^4 } K^{2/3} ) $ regret for adversarial rewards. Interestingly, this result matches previous bounds derived for the bandit feedback case, yet with known transitions. To the best of our knowledge, the two results are the first sub-linear regret bounds obtained for policy optimization algorithms with unknown transitions and bandit feedback.

Optimal transport is a foundational problem in optimization, that allows to compare probability distributions while taking into account geometric aspects. Its optimal objective value, the Wasserstein distance, provides an important loss between distributions that has been used in many applications throughout machine learning and statistics. Recent algorithmic progress on this problem and its regularized versions have made these tools increasingly popular. However, existing techniques require solving an optimization problem to obtain a single gradient of the loss, thus slowing down first-order methods to minimize the sum of losses, that require many such gradient computations. In this work, we introduce an algorithm to solve a regularized version of this problem of Wasserstein estimators, with a time per step which is sublinear in the natural dimensions of the problem. We introduce a dual formulation, and optimize it with stochastic gradient steps that can be computed directly from samples, without solving additional optimization problems at each step. Doing so, the estimation and computation tasks are performed jointly. We show that this algorithm can be extended to other tasks, including estimation of Wasserstein barycenters. We provide theoretical guarantees and illustrate the performance of our algorithm with experiments on synthetic data.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Frechet Inception Distance (FID) score. Since it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics.