Structural and topological information play a key role in modeling flow and transport through fractured rock in the subsurface. Discrete fracture network (DFN) computational suites such as dfnWorks are designed to simulate flow and transport in such porous media. Flow and transport calculations reveal that a small backbone of fractures exists, where most flow and transport occurs. Restricting the flowing fracture network to this backbone provides a significant reduction in the network's effective size. However, the particle tracking simulations needed to determine the reduction are computationally intensive. Such methods may be impractical for large systems or for robust uncertainty quantification of fracture networks, where thousands of forward simulations are needed to bound system behavior. In this paper, we develop an alternative network reduction approach to characterizing transport in DFNs, by combining graph theoretical and machine learning methods. We consider a graph representation where nodes signify fractures and edges denote their intersections. Using random forest and support vector machines, we rapidly identify a subnetwork that captures the flow patterns of the full DFN, based primarily on node centrality features in the graph. Our supervised learning techniques train on particle-tracking backbone paths found by dfnWorks, but run in negligible time compared to those simulations. We find that our predictions can reduce the network to approximately 20% of its original size, while still generating breakthrough curves consistent with those of the original network.

Grouping objects into clusters based on similarities or weights between them is one of the most important problems in science and engineering. In this work, by extending message passing algorithms and spectral algorithms proposed for unweighted community detection problem, we develop a non-parametric method based on statistical physics, by mapping the problem to Potts model at the critical temperature of spin glass transition and applying belief propagation to solve the marginals corresponding to the Boltzmann distribution. Our algorithm is robust to over-fitting and gives a principled way to determine whether there are significant clusters in the data and how many clusters there are. We apply our method to different clustering tasks and use extensive numerical experiments to illustrate the advantage of our method over existing algorithms. In the community detection problem in weighted and directed networks, we show that our algorithm significantly outperforms existing algorithms. In the clustering problem when the data was generated by mixture models in the sparse regime we show that our method works to the theoretical limit of detectability and gives accuracy very close to that of the optimal Bayesian inference. In the semi-supervised clustering problem, our method only needs several labels to work perfectly in classic datasets. Finally, we further develop Thouless-Anderson-Palmer equations which reduce heavily the computation complexity in dense-networks but gives almost the same performance as belief propagation.

Kernel methods are ubiquitous tools in machine learning. However, there is often little reason for the common practice of selecting a kernel a priori. Even if a universal approximating kernel is selected, the quality of the finite sample estimator may be greatly affected by the choice of kernel. Furthermore, when directly applying kernel methods, one typically needs to compute a $N \times N$ Gram matrix of pairwise kernel evaluations to work with a dataset of $N$ instances. The computation of this Gram matrix precludes the direct application of kernel methods on large datasets, and makes kernel learning especially difficult. In this paper we introduce Bayesian nonparmetric kernel-learning (BaNK), a generic, data-driven framework for scalable learning of kernels. BaNK places a nonparametric prior on the spectral distribution of random frequencies allowing it to both learn kernels and scale to large datasets. We show that this framework can be used for large scale regression and classification tasks. Furthermore, we show that BaNK outperforms several other scalable approaches for kernel learning on a variety of real world datasets.

In this era of data deluge, many signal processing and machine learning tasks are faced with high-dimensional datasets, including images, videos, as well as time series generated from social, commercial and brain network interactions. Their efficient processing calls for dimensionality reduction techniques capable of properly compressing the data while preserving task-related characteristics, going beyond pairwise data correlations. The present paper puts forth a nonlinear dimensionality reduction framework that accounts for data lying on known graphs. The novel framework turns out to encompass most of the existing dimensionality reduction methods as special cases, and it is capable of capturing and preserving possibly nonlinear correlations that are ignored by linear methods, as well as taking into account information from multiple graphs. An efficient algorithm admitting closed-form solution is developed and tested on synthetic datasets to corroborate its effectiveness.

The vanishing ideal is a set of polynomials that takes zero value on the given data points. Originally proposed in computer algebra, the vanishing ideal has been recently exploited for extracting the nonlinear structures of data in many applications. To avoid overfitting to noisy data, the polynomials are often designed to approximately rather than exactly equal zero on the designated data. Although such approximations empirically demonstrate high performance, the sound algebraic structure of the vanishing ideal is lost. The present paper proposes a vanishing ideal that is tolerant to noisy data and also pursued to have a better algebraic structure. As a new problem, we simultaneously find a set of polynomials and data points for which the polynomials approximately vanish on the input data points, and almost exactly vanish on the discovered data points. In experimental classification tests, our method discovered much fewer and lower-degree polynomials than an existing state-of-the-art method. Consequently, our method accelerated the runtime of the classification tasks without degrading the classification accuracy.

We provide novel theoretical insights on structured prediction in the context of efficient convex surrogate loss minimization with consistency guarantees. For any task loss, we construct a convex surrogate that can be optimized via stochastic gradient descent and we prove tight bounds on the so-called "calibration function" relating the excess surrogate risk to the actual risk. In contrast to prior related work, we carefully monitor the effect of the exponential number of classes in the learning guarantees as well as on the optimization complexity. As an interesting consequence, we formalize the intuition that some task losses make learning harder than others, and that the classical 0-1 loss is ill-suited for general structured prediction.

Abstract--Monge-Kantorovich distances, otherwise known as Wasserstein distances, have received a growing attention in statistics and machine learning as a powerful discrepancy measure for probability distributions. In this paper, we focus on forecasting a Gaussian process indexed by probability distributions. For this, we provide a family of positive definite kernels built using transportation based distances. We provide a probabilistic understanding of these kernels and characterize the corresponding stochastic processes. We prove that the Gaussian processes indexed by distributions corresponding to these kernels can be efficiently forecast, opening new perspectives in Gaussian process modeling. RIGINALLY used in spatial statistics (see for instance [2] and references therein), Kriging has become very popular in many fields such as machine learning or computer experiment, as described in [3]. It consists in predicting the value of a function at some point by a linear combination of observed values at different points. The unknown function is modeled as the realization of a random process, usually Gaussian, and the Kriging forecast can be seen as the posterior mean, leading to the optimal linear unbiased predictor of the random process. Gaussian process models rely on the definition of a covariance function that characterizes the correlations between values of the process at different observation points. As the notion of similarity between data points is crucial, i.e. close location inputs are likely to have similar target values, covariance functions are the key ingredient in using Gaussian processes, since they define nearness or similarity.

We present theoretical guarantees for an alternating minimization algorithm for the dictionary learning/sparse coding problem. The dictionary learning problem is to factorize vector samples $y^{1},y^{2},\ldots, y^{n}$ into an appropriate basis (dictionary) $A^*$ and sparse vectors $x^{1*},\ldots,x^{n*}$. Our algorithm is a simple alternating minimization procedure that switches between $\ell_1$ minimization and gradient descent in alternate steps. Dictionary learning and specifically alternating minimization algorithms for dictionary learning are well studied both theoretically and empirically. However, in contrast to previous theoretical analyses for this problem, we replace the condition on the operator norm (that is, the largest magnitude singular value) of the true underlying dictionary $A^*$ with a condition on the matrix infinity norm (that is, the largest magnitude term). This not only allows us to get convergence rates for the error of the estimated dictionary measured in the matrix infinity norm, but also ensures that a random initialization will provably converge to the global optimum. Our guarantees are under a reasonable generative model that allows for dictionaries with growing operator norms, and can handle an arbitrary level of overcompleteness, while having sparsity that is information theoretically optimal. We also establish upper bounds on the sample complexity of our algorithm.

Gaussian process regression generally does not scale to beyond a few thousands data points without applying some sort of kernel approximation method. Most approximations focus on the high eigenvalue part of the spectrum of the kernel matrix, $K$, which leads to bad performance when the length scale of the kernel is small. In this paper we introduce Multiresolution Kernel Approximation (MKA), the first true broad bandwidth kernel approximation algorithm. Important points about MKA are that it is memory efficient, and it is a direct method, which means that it also makes it easy to approximate $K^{-1}$ and $\mathop{\textrm{det}}(K)$.

We introduce contextual explanation networks (CENs)---a class of models that learn to predict by generating and leveraging intermediate explanations. CENs are deep networks that generate parameters for context-specific probabilistic graphical models which are further used for prediction and play the role of explanations. Contrary to the existing post-hoc model-explanation tools, CENs learn to predict and to explain jointly. Our approach offers two major advantages: (i) for each prediction, valid instance-specific explanations are generated with no computational overhead and (ii) prediction via explanation acts as a regularization and boosts performance in low-resource settings. We prove that local approximations to the decision boundary of our networks are consistent with the generated explanations. Our results on image and text classification and survival analysis tasks demonstrate that CENs are competitive with the state-of-the-art while offering additional insights behind each prediction, valuable for decision support.