We consider the off-policy evaluation problem of reinforcement learning using deep neural networks. We analyze the deep fitted Q-evaluation method for estimating the expected cumulative reward of a target policy, when the data are generated from an unknown behavior policy. We show that, by choosing network size appropriately, one can leverage the low-dimensional manifold structure in the Markov decision process and obtain a sample-efficient estimator without suffering from the curse of high representation dimensionality. Specifically, we establish a sharp error bound for the fitted Q-evaluation that depends on the intrinsic low dimension, the smoothness of the state-action space, and a function class-restricted $\chi^2$-divergence. It is noteworthy that the restricted $\chi^2$-divergence measures the behavior and target policies' {\it mismatch in the function space}, which can be small even if the two policies are not close to each other in their tabular forms. Numerical experiments are provided to support our theoretical analysis.
When learning disconnected distributions, Generative adversarial networks (GANs) are known to face model misspecification. Indeed, a continuous mapping from a unimodal latent distribution to a disconnected one is impossible, so GANs necessarily generate samples outside of the support of the target distribution. This raises a fundamental question: what is the latent space partition that minimizes the measure of these areas? Building on a recent result of geometric measure theory, we prove that an optimal GANs must structure its latent space as a 'simplicial cluster' - a Voronoi partition where cells are convex cones - when the dimension of the latent space is larger than the number of modes. In this configuration, each Voronoi cell maps to a distinct mode of the data. We derive both an upper and a lower bound on the optimal precision of GANs learning disconnected manifolds. Interestingly, these two bounds have the same order of decrease: $\sqrt{\log m}$, $m$ being the number of modes. Finally, we perform several experiments to exhibit the geometry of the latent space and experimentally show that GANs have a geometry with similar properties to the theoretical one.
Spatial data can exhibit dependence structures more complicated than can be represented using models that rely on the traditional assumptions of stationarity and isotropy. Several statistical methods have been developed to relax these assumptions. One in particular, the "spatial deformation approach" defines a transformation from the geographic space in which data are observed, to a latent space in which stationarity and isotropy are assumed to hold. Taking inspiration from this class of models, we develop a new model for spatially dependent data observed on graphs. Our method implies an embedding of the graph into Euclidean space wherein the covariance can be modeled using traditional covariance functions such as those from the Mat\'{e}rn family. This is done via a class of graph metrics compatible with such covariance functions. By estimating the edge weights which underlie these metrics, we can recover the "intrinsic distance" between nodes of a graph. We compare our model to existing methods for spatially dependent graph data, primarily conditional autoregressive (CAR) models and their variants and illustrate the advantages our approach has over traditional methods. We fit our model and competitors to bird abundance data for several species in North Carolina. We find that our model fits the data best, and provides insight into the interaction between species-specific spatial distributions and geography.
In this work, we introduce a Variational Multi-Scale (VMS) method for the numerical approximation of parabolic problems, where sub-grid scales are approximated from the eigenpairs of associated elliptic operator. The abstract method is particularized to the one-dimensional advection-diffusion equations, for which the sub-grid components are exactly calculated in terms of a spectral expansion when the advection velocity is approximated by piecewise constant velocities on the grid elements. We prove error estimates that in particular imply that when Lagrange finite element discretisations in space are used, the spectral VMS method coincides with the exact solution of the implicit Euler semi-discretisation of the advection-diffusion problem at the Lagrange interpolation nodes. We also build a feasible method to solve the evolutive advection-diffusion problems by means of an offline/online strategy with reduced computational complexity. We perform some numerical tests in good agreement with the theoretical expectations, that show an improved accuracy with respect to several stabilised methods.
Inference of the marginal probability distribution is defined as the calculation of the probability of a subset of the variables and is relevant for handling missing data and hidden variables. While inference of the marginal probability distribution is crucial for various problems in machine learning and statistics, its exact computation is generally not feasible for categorical variables in Bayesian networks due to the NP-hardness of this task. We develop a divide-and-conquer approach using the graphical properties of Bayesian networks to split the computation of the marginal probability distribution into sub-calculations of lower dimensionality, thus reducing the overall computational complexity. Exploiting this property, we present an efficient and scalable algorithm for calculating the marginal probability distribution for categorical variables. The novel method is compared against state-of-the-art approximate inference methods in a benchmarking study, where it displays superior performance. As an immediate application, we demonstrate how our method can be used to classify incomplete data against Bayesian networks and use this approach for identifying the cancer subtype of kidney cancer patient samples.
We showcase a variety of functions and classes that implement sampling procedures with improved exploration of the parameter space assisted by machine learning. Special attention is paid to setting sane defaults with the objective that adjustments required by different problems remain minimal. This collection of routines can be employed for different types of analysis, from finding bounds on the parameter space to accumulating samples in areas of interest. In particular, we discuss two methods assisted by incorporating different machine learning models: regression and classification. We show that a machine learning classifier can provide higher efficiency for exploring the parameter space. Also, we introduce a boosting technique to improve the slow convergence at the start of the process. The use of these routines is better explained with the help of a few examples that illustrate the type of results one can obtain. We also include examples of the code used to obtain the examples as well as descriptions of the adjustments that can be made to adapt the calculation to other problems. We finalize by showing the impact of these techniques when exploring the parameter space of the two Higgs doublet model that matches the measured Higgs Boson signal strength. The code used for this paper and instructions on how to use it are available on the web.
Node classification on graphs is an important task in many practical domains. It usually requires labels for training, which can be difficult or expensive to obtain in practice. Given a budget for labelling, active learning aims to improve performance by carefully choosing which nodes to label. Previous graph active learning methods learn representations using labelled nodes and select some unlabelled nodes for label acquisition. However, they do not fully utilize the representation power present in unlabelled nodes. We argue that the representation power in unlabelled nodes can be useful for active learning and for further improving performance of active learning for node classification. In this paper, we propose a latent space clustering-based active learning framework for node classification (LSCALE), where we fully utilize the representation power in both labelled and unlabelled nodes. Specifically, to select nodes for labelling, our framework uses the K-Medoids clustering algorithm on a latent space based on a dynamic combination of both unsupervised features and supervised features. In addition, we design an incremental clustering module to avoid redundancy between nodes selected at different steps. Extensive experiments on five datasets show that our proposed framework LSCALE consistently and significantly outperforms the stateof-the-art approaches by a large margin.
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.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.
Spectral clustering is a leading and popular technique in unsupervised data analysis. Two of its major limitations are scalability and generalization of the spectral embedding (i.e., out-of-sample-extension). In this paper we introduce a deep learning approach to spectral clustering that overcomes the above shortcomings. Our network, which we call SpectralNet, learns a map that embeds input data points into the eigenspace of their associated graph Laplacian matrix and subsequently clusters them. We train SpectralNet using a procedure that involves constrained stochastic optimization. Stochastic optimization allows it to scale to large datasets, while the constraints, which are implemented using a special-purpose output layer, allow us to keep the network output orthogonal. Moreover, the map learned by SpectralNet naturally generalizes the spectral embedding to unseen data points. To further improve the quality of the clustering, we replace the standard pairwise Gaussian affinities with affinities leaned from unlabeled data using a Siamese network. Additional improvement can be achieved by applying the network to code representations produced, e.g., by standard autoencoders. Our end-to-end learning procedure is fully unsupervised. In addition, we apply VC dimension theory to derive a lower bound on the size of SpectralNet. State-of-the-art clustering results are reported on the Reuters dataset. Our implementation is publicly available at //github.com/kstant0725/SpectralNet .