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We design a new myopic strategy for a wide class of sequential design of experiment (DOE) problems, where the goal is to collect data in order to to fulfil a certain problem specific goal. Our approach, Myopic Posterior Sampling (MPS), is inspired by the classical posterior (Thompson) sampling algorithm for multi-armed bandits and leverages the flexibility of probabilistic programming and approximate Bayesian inference to address a broad set of problems. Empirically, this general-purpose strategy is competitive with more specialised methods in a wide array of DOE tasks, and more importantly, enables addressing complex DOE goals where no existing method seems applicable. On the theoretical side, we leverage ideas from adaptive submodularity and reinforcement learning to derive conditions under which MPS achieves sublinear regret against natural benchmark policies.

A grand challenge of the 21st century cosmology is to accurately estimate the cosmological parameters of our Universe. A major approach to estimating the cosmological parameters is to use the large-scale matter distribution of the Universe. Galaxy surveys provide the means to map out cosmic large-scale structure in three dimensions. Information about galaxy locations is typically summarized in a "single" function of scale, such as the galaxy correlation function or power-spectrum. We show that it is possible to estimate these cosmological parameters directly from the distribution of matter. This paper presents the application of deep 3D convolutional networks to volumetric representation of dark-matter simulations as well as the results obtained using a recently proposed distribution regression framework, showing that machine learning techniques are comparable to, and can sometimes outperform, maximum-likelihood point estimates using "cosmological models". This opens the way to estimating the parameters of our Universe with higher accuracy., Comment: ICML 2016

This paper presents the recurrent estimation of distributions (RED) for modeling real-valued data in a semiparametric fashion. RED models make two novel uses of recurrent neural networks (RNNs) for density estimation of general real-valued data. First, RNNs are used to transform input covariates into a latent space to better capture conditional dependencies in inputs. After, an RNN is used to compute the conditional distributions of the latent covariates. The resulting model is efficient to train, compute, and sample from, whilst producing normalized pdfs. The effectiveness of RED is shown via several real-world data experiments. Our results show that RED models achieve a lower held-out negative log-likelihood than other neural network approaches across multiple dataset sizes and dimensionalities. Further context of the efficacy of RED is provided by considering anomaly detection tasks, where we also observe better performance over alternative models.

We design and analyse variations of the classical Thompson sampling (TS) procedure for Bayesian optimisation (BO) in settings where function evaluations are expensive, but can be performed in parallel. Our theoretical analysis shows that a direct application of the sequential Thompson sampling algorithm in either synchronous or asynchronous parallel settings yields a surprisingly powerful result: making $n$ evaluations distributed among $M$ workers is essentially equivalent to performing $n$ evaluations in sequence. Further, by modeling the time taken to complete a function evaluation, we show that, under a time constraint, asynchronously parallel TS achieves asymptotically lower regret than both the synchronous and sequential versions. These results are complemented by an experimental analysis, showing that asynchronous TS outperforms a suite of existing parallel BO algorithms in simulations and in a hyper-parameter tuning application in convolutional neural networks. In addition to these, the proposed procedure is conceptually and computationally much simpler than existing work for parallel BO.

Active Search has become an increasingly useful tool in information retrieval problems where the goal is to discover as many target elements as possible using only limited label queries. With the advent of big data, there is a growing emphasis on the scalability of such techniques to handle very large and very complex datasets. In this paper, we consider the problem of Active Search where we are given a similarity function between data points. We look at an algorithm introduced by Wang et al. [2013] for Active Search over graphs and propose crucial modifications which allow it to scale significantly. Their approach selects points by minimizing an energy function over the graph induced by the similarity function on the data. Our modifications require the similarity function to be a dot-product between feature vectors of data points, equivalent to having a linear kernel for the adjacency matrix. With this, we are able to scale tremendously: for $n$ data points, the original algorithm runs in $O(n^2)$ time per iteration while ours runs in only $O(nr + r^2)$ given $r$-dimensional features. We also describe a simple alternate approach using a weighted-neighbor predictor which also scales well. In our experiments, we show that our method is competitive with existing semi-supervised approaches. We also briefly discuss conditions under which our algorithm performs well., Comment: To be published as conference paper at IJCAI 2017, 11 pages, 2 figures

Sophisticated gated recurrent neural network architectures like LSTMs and GRUs have been shown to be highly effective in a myriad of applications. We develop an un-gated unit, the statistical recurrent unit (SRU), that is able to learn long term dependencies in data by only keeping moving averages of statistics. The SRU's architecture is simple, un-gated, and contains a comparable number of parameters to LSTMs; yet, SRUs perform favorably to more sophisticated LSTM and GRU alternatives, often outperforming one or both in various tasks. We show the efficacy of SRUs as compared to LSTMs and GRUs in an unbiased manner by optimizing respective architectures' hyperparameters in a Bayesian optimization scheme for both synthetic and real-world tasks.

Autonomous systems can be used to search for sparse signals in a large space; e.g., aerial robots can be deployed to localize threats, detect gas leaks, or respond to distress calls. Intuitively, search algorithms may increase efficiency by collecting aggregate measurements summarizing large contiguous regions. However, most existing search methods either ignore the possibility of such region observations (e.g., Bayesian optimization and multi-armed bandits) or make strong assumptions about the sensing mechanism that allow each measurement to arbitrarily encode all signals in the entire environment (e.g., compressive sensing). We propose an algorithm that actively collects data to search for sparse signals using only noisy measurements of the average values on rectangular regions (including single points), based on the greedy maximization of information gain. We analyze our algorithm in 1d and show that it requires $\tilde{O}(\frac{n}{\mu^2}+k^2)$ measurements to recover all of $k$ signal locations with small Bayes error, where $\mu$ and $n$ are the signal strength and the size of the search space, respectively. We also show that active designs can be fundamentally more efficient than passive designs with region sensing, contrasting with the results of Arias-Castro, Candes, and Davenport (2013). We demonstrate the empirical performance of our algorithm on a search problem using satellite image data and in high dimensions., Comment: aaai 2017 preprint; nips exhibition of rejections

We introduce a simple permutation equivariant layer for deep learning with set structure.This type of layer, obtained by parameter-sharing, has a simple implementation and linear-time complexity in the size of each set. We use deep permutation-invariant networks to perform point-could classification and MNIST-digit summation, where in both cases the output is invariant to permutations of the input. In a semi-supervised setting, where the goal is make predictions for each instance within a set, we demonstrate the usefulness of this type of layer in set-outlier detection as well as semi-supervised learning with clustering side-information.

We study a variant of the classical stochastic $K$-armed bandit where observing the outcome of each arm is expensive, but cheap approximations to this outcome are available. For example, in online advertising the performance of an ad can be approximated by displaying it for shorter time periods or to narrower audiences. We formalise this task as a multi-fidelity bandit, where, at each time step, the forecaster may choose to play an arm at any one of $M$ fidelities. The highest fidelity (desired outcome) expends cost $\lambda^{(m)}$. The $m^{\text{th}}$ fidelity (an approximation) expends $\lambda^{(m)} < \lambda^{(M)}$ and returns a biased estimate of the highest fidelity. We develop MF-UCB, a novel upper confidence bound procedure for this setting and prove that it naturally adapts to the sequence of available approximations and costs thus attaining better regret than naive strategies which ignore the approximations. For instance, in the above online advertising example, MF-UCB would use the lower fidelities to quickly eliminate suboptimal ads and reserve the larger expensive experiments on a small set of promising candidates. We complement this result with a lower bound and show that MF-UCB is nearly optimal under certain conditions., Comment: To appear at NIPS 2016

We propose a Laplace approximation that creates a stochastic unit from any smooth monotonic activation function, using only Gaussian noise. This paper investigates the application of this stochastic approximation in training a family of Restricted Boltzmann Machines (RBM) that are closely linked to Bregman divergences. This family, that we call exponential family RBM (Exp-RBM), is a subset of the exponential family Harmoniums that expresses family members through a choice of smooth monotonic non-linearity for each neuron. Using contrastive divergence along with our Gaussian approximation, we show that Exp-RBM can learn useful representations using novel stochastic units., Comment: AISTATS 2016

Bayesian Optimisation (BO) is a technique used in optimising a $D$-dimensional function which is typically expensive to evaluate. While there have been many successes for BO in low dimensions, scaling it to high dimensions has been notoriously difficult. Existing literature on the topic are under very restrictive settings. In this paper, we identify two key challenges in this endeavour. We tackle these challenges by assuming an additive structure for the function. This setting is substantially more expressive and contains a richer class of functions than previous work. We prove that, for additive functions the regret has only linear dependence on $D$ even though the function depends on all $D$ dimensions. We also demonstrate several other statistical and computational benefits in our framework. Via synthetic examples, a scientific simulation and a face detection problem we demonstrate that our method outperforms naive BO on additive functions and on several examples where the function is not additive., Comment: Proceedings of The 32nd International Conference on Machine Learning 2015

We analyze the problem of regression when both input covariates and output responses are functions from a nonparametric function class. Function to function regression (FFR) covers a large range of interesting applications including time-series prediction problems, and also more general tasks like studying a mapping between two separate types of distributions. However, previous nonparametric estimators for FFR type problems scale badly computationally with the number of input/output pairs in a data-set. Given the complexity of a mapping between general functions it may be necessary to consider large data-sets in order to achieve a low estimation risk. To address this issue, we develop a novel scalable nonparametric estimator, the Triple-Basis Estimator (3BE), which is capable of operating over datasets with many instances. To the best of our knowledge, the 3BE is the first nonparametric FFR estimator that can scale to massive datasets. We analyze the 3BE's risk and derive an upperbound rate. Furthermore, we show an improvement of several orders of magnitude in terms of prediction speed and a reduction in error over previous estimators in various real-world data-sets.

We study the problem of distribution to real-value regression, where one aims to regress a mapping $f$ that takes in a distribution input covariate $P\in \mathcal{I}$ (for a non-parametric family of distributions $\mathcal{I}$) and outputs a real-valued response $Y=f(P) + \epsilon$. This setting was recently studied, and a "Kernel-Kernel" estimator was introduced and shown to have a polynomial rate of convergence. However, evaluating a new prediction with the Kernel-Kernel estimator scales as $\Omega(N)$. This causes the difficult situation where a large amount of data may be necessary for a low estimation risk, but the computation cost of estimation becomes infeasible when the data-set is too large. To this end, we propose the Double-Basis estimator, which looks to alleviate this big data problem in two ways: first, the Double-Basis estimator is shown to have a computation complexity that is independent of the number of of instances $N$ when evaluating new predictions after training; secondly, the Double-Basis estimator is shown to have a fast rate of convergence for a general class of mappings $f\in\mathcal{F}$.

We present the FuSSO, a functional analogue to the LASSO, that efficiently finds a sparse set of functional input covariates to regress a real-valued response against. The FuSSO does so in a semi-parametric fashion, making no parametric assumptions about the nature of input functional covariates and assuming a linear form to the mapping of functional covariates to the response. We provide a statistical backing for use of the FuSSO via proof of asymptotic sparsistency under various conditions. Furthermore, we observe good results on both synthetic and real-world data.

Many real-world datasets can be represented in the form of a graph whose edge weights designate similarities between instances. A discrete Gaussian random field (GRF) model is a finite-dimensional Gaussian process (GP) whose prior covariance is the inverse of a graph Laplacian. Minimizing the trace of the predictive covariance Sigma (V-optimality) on GRFs has proven successful in batch active learning classification problems with budget constraints. However, its worst-case bound has been missing. We show that the V-optimality on GRFs as a function of the batch query set is submodular and hence its greedy selection algorithm guarantees an (1-1/e) approximation ratio. Moreover, GRF models have the absence-of-suppressor (AofS) condition. For active survey problems, we propose a similar survey criterion which minimizes 1'(Sigma)1. In practice, V-optimality criterion performs better than GPs with mutual information gain criteria and allows nonuniform costs for different nodes.

In this paper we study output coding for multi-label prediction. For a multi-label output coding to be discriminative, it is important that codewords for different label vectors are significantly different from each other. In the meantime, unlike in traditional coding theory, codewords in output coding are to be predicted from the input, so it is also critical to have a predictable label encoding. To find output codes that are both discriminative and predictable, we first propose a max-margin formulation that naturally captures these two properties. We then convert it to a metric learning formulation, but with an exponentially large number of constraints as commonly encountered in structured prediction problems. Without a label structure for tractable inference, we use overgenerating (i.e., relaxation) techniques combined with the cutting plane method for optimization. In our empirical study, the proposed output coding scheme outperforms a variety of existing multi-label prediction methods for image, text and music classification., Comment: Appears in Proceedings of the 29th International Conference on Machine Learning (ICML 2012)

We consider two active binary-classification problems with atypical objectives. In the first, active search, our goal is to actively uncover as many members of a given class as possible. In the second, active surveying, our goal is to actively query points to ultimately predict the proportion of a given class. Numerous real-world problems can be framed in these terms, and in either case typical model-based concerns such as generalization error are only of secondary importance. We approach these problems via Bayesian decision theory; after choosing natural utility functions, we derive the optimal policies. We provide three contributions. In addition to introducing the active surveying problem, we extend previous work on active search in two ways. First, we prove a novel theoretical result, that less-myopic approximations to the optimal policy can outperform more-myopic approximations by any arbitrary degree. We then derive bounds that for certain models allow us to reduce (in practice dramatically) the exponential search space required by a naive implementation of the optimal policy, enabling further lookahead while still ensuring that optimal decisions are always made., Comment: Appears in Proceedings of the 29th International Conference on Machine Learning (ICML 2012)

Low-dimensional embedding, manifold learning, clustering, classification, and anomaly detection are among the most important problems in machine learning. The existing methods usually consider the case when each instance has a fixed, finite-dimensional feature representation. Here we consider a different setting. We assume that each instance corresponds to a continuous probability distribution. These distributions are unknown, but we are given some i.i.d. samples from each distribution. Our goal is to estimate the distances between these distributions and use these distances to perform low-dimensional embedding, clustering/classification, or anomaly detection for the distributions. We present estimation algorithms, describe how to apply them for machine learning tasks on distributions, and show empirical results on synthetic data, real word images, and astronomical data sets.