In geostatistical problems with massive sample size, Gaussian processes (GP) can be approximated using sparse directed acyclic graphs to achieve scalable $O(n)$ computational complexity. In these models, data at each location are typically assumed conditionally dependent on a small set of parents which usually include a subset of the nearest neighbors. These methodologies often exhibit excellent empirical performance, but the lack of theoretical validation leads to unclear guidance in specifying the underlying graphical model and may result in sensitivity to graph choice. We address these issues by introducing radial neighbors Gaussian processes and corresponding theoretical guarantees. We propose to approximate GPs using a sparse directed acyclic graph in which a directed edge connects every location to all of its neighbors within a predetermined radius. Using our novel construction, we show that one can accurately approximate a Gaussian process in Wasserstein-2 distance, with an error rate determined by the approximation radius, the spatial covariance function, and the spatial dispersion of samples. Our method is also insensitive to specific graphical model choice. We offer further empirical validation of our approach via applications on simulated and real world data showing state-of-the-art performance in posterior inference of spatial random effects.
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We consider the setting of online convex optimization (OCO) with \textit{exp-concave} losses. The best regret bound known for this setting is $O(n\log{}T)$, where $n$ is the dimension and $T$ is the number of prediction rounds (treating all other quantities as constants and assuming $T$ is sufficiently large), and is attainable via the well-known Online Newton Step algorithm (ONS). However, ONS requires on each iteration to compute a projection (according to some matrix-induced norm) onto the feasible convex set, which is often computationally prohibitive in high-dimensional settings and when the feasible set admits a non-trivial structure. In this work we consider projection-free online algorithms for exp-concave and smooth losses, where by projection-free we refer to algorithms that rely only on the availability of a linear optimization oracle (LOO) for the feasible set, which in many applications of interest admits much more efficient implementations than a projection oracle. We present an LOO-based ONS-style algorithm, which using overall $O(T)$ calls to a LOO, guarantees in worst case regret bounded by $\widetilde{O}(n^{2/3}T^{2/3})$ (ignoring all quantities except for $n,T$). However, our algorithm is most interesting in an important and plausible low-dimensional data scenario: if the gradients (approximately) span a subspace of dimension at most $\rho$, $\rho << n$, the regret bound improves to $\widetilde{O}(\rho^{2/3}T^{2/3})$, and by applying standard deterministic sketching techniques, both the space and average additional per-iteration runtime requirements are only $O(\rho{}n)$ (instead of $O(n^2)$). This improves upon recently proposed LOO-based algorithms for OCO which, while having the same state-of-the-art dependence on the horizon $T$, suffer from regret/oracle complexity that scales with $\sqrt{n}$ or worse.
Suppose we are given access to $n$ independent samples from distribution $\mu$ and we wish to output one of them with the goal of making the output distributed as close as possible to a target distribution $\nu$. In this work we show that the optimal total variation distance as a function of $n$ is given by $\tilde\Theta(\frac{D}{f'(n)})$ over the class of all pairs $\nu,\mu$ with a bounded $f$-divergence $D_f(\nu\|\mu)\leq D$. Previously, this question was studied only for the case when the Radon-Nikodym derivative of $\nu$ with respect to $\mu$ is uniformly bounded. We then consider an application in the seemingly very different field of smoothed online learning, where we show that recent results on the minimax regret and the regret of oracle-efficient algorithms still hold even under relaxed constraints on the adversary (to have bounded $f$-divergence, as opposed to bounded Radon-Nikodym derivative). Finally, we also study efficacy of importance sampling for mean estimates uniform over a function class and compare importance sampling with rejection sampling.
Bayesian posterior distributions arising in modern applications, including inverse problems in partial differential equation models in tomography and subsurface flow, are often computationally intractable due to the large computational cost of evaluating the data likelihood. To alleviate this problem, we consider using Gaussian process regression to build a surrogate model for the likelihood, resulting in an approximate posterior distribution that is amenable to computations in practice. This work serves as an introduction to Gaussian process regression, in particular in the context of building surrogate models for inverse problems, and presents new insights into a suitable choice of training points. We show that the error between the true and approximate posterior distribution can be bounded by the error between the true and approximate likelihood, measured in the $L^2$-norm weighted by the true posterior, and that efficiently bounding the error between the true and approximate likelihood in this norm suggests choosing the training points in the Gaussian process surrogate model based on the true posterior.
The periodic Gaussian process (PGP) has been increasingly used to model periodic data due to its high accuracy. Yet, computing the likelihood of PGP has a high computational complexity of $\mathcal{O}\left(n^{3}\right)$ ($n$ is the data size), which hinders its wide application. To address this issue, we propose a novel circulant PGP (CPGP) model for large-scale periodic data collected at grids that are commonly seen in signal processing applications. The proposed CPGP decomposes the log-likelihood of PGP into the sum of two computationally scalable composite log-likelihoods, which do not involve any approximations. Computing the likelihood of CPGP requires only $\mathcal{O}\left(p^{2}\right)$ (or $\mathcal{O}\left(p\log p\right)$ in some special cases) time for grid observations, where the segment length $p$ is independent of and much smaller than $n$. Simulations and real case studies are presented to show the superiority of CPGP over some state-of-the-art methods, especially for applications requiring periodicity estimation. This new modeling technique can greatly advance the applicability of PGP in many areas and allow the modeling of many previously intractable problems.
In day-ahead electricity markets based on uniform marginal pricing, small variations in the offering and bidding curves may substantially modify the resulting market outcomes. In this work, we deal with the problem of finding the optimal offering curve for a risk-averse profit-maximizing generating company (GENCO) in a data-driven context. In particular, a large GENCO's market share may imply that her offering strategy can alter the marginal price formation, which can be used to increase profit. We tackle this problem from a novel perspective. First, we propose a optimization-based methodology to summarize each GENCO's step-wise supply curves into a subset of representative price-energy blocks. Then, the relationship between the market price and the resulting energy block offering prices is modeled through a Bayesian linear regression approach, which also allows us to generate stochastic scenarios for the sensibility of the market towards the GENCO strategy, represented by the regression coefficient probabilistic distributions. Finally, this predictive model is embedded in the stochastic optimization model by employing a constraint learning approach. Results show how allowing the GENCO to deviate from her true marginal costs renders significant changes in her profits and the market marginal price. Furthermore, these results have also been tested in an out-of-sample validation setting, showing how this optimal offering strategy is also effective in a real-world market contest.
This paper is concerned with orthonormal systems in real intervals, given with zero Dirichlet boundary conditions. More specifically, our interest is in systems with a skew-symmetric differentiation matrix (this excludes orthonormal polynomials). We consider a simple construction of such systems and pursue its ramifications. In general, given any $\mathrm{C}^1(a,b)$ weight function such that $w(a)=w(b)=0$, we can generate an orthonormal system with a skew-symmetric differentiation matrix. Except for the case $a=-\infty$, $b=+\infty$, only a limited number of powers of that matrix is bounded and we establish a connection between properties of the weight function and boundedness. In particular, we examine in detail two weight functions: the Laguerre weight function $x^\alpha \mathrm{e}^{-x}$ for $x>0$ and $\alpha>0$ and the ultraspherical weight function $(1-x^2)^\alpha$, $x\in(-1,1)$, $\alpha>0$, and establish their properties. Both weights share a most welcome feature of {\em separability,\/} which allows for fast computation. The quality of approximation is highly sensitive to the choice of $\alpha$ and we discuss how to choose optimally this parameter, depending on the number of zero boundary conditions.
Inverse Models for Estimating the Initial Condition of Spatio-Temporal Advection-Diffusion Processes
Inverse problems involve making inference about unknown parameters of a physical process using observational data. This paper investigates an important class of inverse problems -- the estimation of the initial condition of a spatio-temporal advection-diffusion process using spatially sparse data streams. Three spatial sampling schemes are considered, including irregular, non-uniform and shifted uniform sampling. The irregular sampling scheme is the general scenario, while computationally efficient solutions are available in the spectral domain for non-uniform and shifted uniform sampling. For each sampling scheme, the inverse problem is formulated as a regularized convex optimization problem that minimizes the distance between forward model outputs and observations. The optimization problem is solved by the Alternating Direction Method of Multipliers algorithm, which also handles the situation when a linear inequality constraint (e.g., non-negativity) is imposed on the model output. Numerical examples are presented, code is made available on GitHub, and discussions are provided to generate some useful insights of the proposed inverse modeling approaches.
Multiple Instance Learning (MIL) is a weakly supervised learning paradigm that is becoming increasingly popular because it requires less labeling effort than fully supervised methods. This is especially interesting for areas where the creation of large annotated datasets remains challenging, as in medicine. Although recent deep learning MIL approaches have obtained state-of-the-art results, they are fully deterministic and do not provide uncertainty estimations for the predictions. In this work, we introduce the Attention Gaussian Process (AGP) model, a novel probabilistic attention mechanism based on Gaussian Processes for deep MIL. AGP provides accurate bag-level predictions as well as instance-level explainability, and can be trained end-to-end. Moreover, its probabilistic nature guarantees robustness to overfitting on small datasets and uncertainty estimations for the predictions. The latter is especially important in medical applications, where decisions have a direct impact on the patient's health. The proposed model is validated experimentally as follows. First, its behavior is illustrated in two synthetic MIL experiments based on the well-known MNIST and CIFAR-10 datasets, respectively. Then, it is evaluated in three different real-world cancer detection experiments. AGP outperforms state-of-the-art MIL approaches, including deterministic deep learning ones. It shows a strong performance even on a small dataset with less than 100 labels and generalizes better than competing methods on an external test set. Moreover, we experimentally show that predictive uncertainty correlates with the risk of wrong predictions, and therefore it is a good indicator of reliability in practice. Our code is publicly available.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
Clustering is one of the most fundamental and wide-spread techniques in exploratory data analysis. Yet, the basic approach to clustering has not really changed: a practitioner hand-picks a task-specific clustering loss to optimize and fit the given data to reveal the underlying cluster structure. Some types of losses---such as k-means, or its non-linear version: kernelized k-means (centroid based), and DBSCAN (density based)---are popular choices due to their good empirical performance on a range of applications. Although every so often the clustering output using these standard losses fails to reveal the underlying structure, and the practitioner has to custom-design their own variation. In this work we take an intrinsically different approach to clustering: rather than fitting a dataset to a specific clustering loss, we train a recurrent model that learns how to cluster. The model uses as training pairs examples of datasets (as input) and its corresponding cluster identities (as output). By providing multiple types of training datasets as inputs, our model has the ability to generalize well on unseen datasets (new clustering tasks). Our experiments reveal that by training on simple synthetically generated datasets or on existing real datasets, we can achieve better clustering performance on unseen real-world datasets when compared with standard benchmark clustering techniques. Our meta clustering model works well even for small datasets where the usual deep learning models tend to perform worse.
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