Andrés R. Masegosa

Luis A. Ortega, Andrés R. Masegosa, Thomas D. Nielsen

Implicit-process priors define distributions over functions through flexible generative mechanisms, making them attractive for Bayesian function-space modelling. However, performing posterior inference with such priors is challenging because their induced function-space distributions are typically not available in closed form. One practical strategy is to approximate the prior using a finite collection of sampled functions, and then represent posterior functions as learned combinations of these samples. Existing approaches commonly place a Gaussian variational distribution over the combination weights. While tractable, this choice limits the shapes of posterior uncertainty that can be represented, especially when the true posterior is asymmetric, heavy-tailed, or multimodal. We propose Flow-Transformed Implicit Processes (FTIP), a variational inference method that makes this finite-dimensional function-space approximation more expressive. Instead of using a Gaussian distribution over the combination weights, FTIP uses a normalizing flow to define a richer variational distribution. This induces a flexible posterior distribution over functions while preserving tractable optimization. We train the model using a Black-Box α objective, allowing us to compare mass-covering and mode-seeking variational behaviour. Experiments show that FTIP captures asymmetric and multimodal posterior structure in function space that Gaussian coefficient approximations tend to smooth or collapse.

Andrés R. Masegosa, Luis A. Ortega

This paper introduces a distribution-dependent PAC-Chernoff bound that exhibits perfect tightness for interpolators, even within over-parameterized model classes. This bound, which relies on basic principles of Large Deviation Theory, defines a natural measure of the smoothness of a model, characterized by simple real-valued functions. Building upon this bound and the new concept of smoothness, we present an unified theoretical framework revealing why certain interpolators show an exceptional generalization, while others falter. We theoretically show how a wide spectrum of modern learning methodologies, encompassing techniques such as $\ell_2$-norm, distance-from-initialization and input-gradient regularization, in combination with data augmentation, invariant architectures, and over-parameterization, collectively guide the optimizer toward smoother interpolators, which, according to our theoretical framework, are the ones exhibiting superior generalization performance. This study shows that distribution-dependent bounds serve as a powerful tool to understand the complex dynamics behind the generalization capabilities of over-parameterized interpolators.

Yijie Zhang, Yi-Shan Wu, Luis A. Ortega et al.

The cold posterior effect (CPE) (Wenzel et al., 2020) in Bayesian deep learning shows that, for posteriors with a temperature $T<1$, the resulting posterior predictive could have better performances than the Bayesian posterior ($T=1$). As the Bayesian posterior is known to be optimal under perfect model specification, many recent works have studied the presence of CPE as a model misspecification problem, arising from the prior and/or from the likelihood function. In this work, we provide a more nuanced understanding of the CPE as we show that misspecification leads to CPE only when the resulting Bayesian posterior underfits. In fact, we theoretically show that if there is no underfitting, there is no CPE.

Andrés R. Masegosa, Ana M. Martínez, Darío Ramos-López et al.

The AMIDST Toolbox is a software for scalable probabilistic machine learning with a spe- cial focus on (massive) streaming data. The toolbox supports a flexible modeling language based on probabilistic graphical models with latent variables and temporal dependencies. The specified models can be learnt from large data sets using parallel or distributed implementa- tions of Bayesian learning algorithms for either streaming or batch data. These algorithms are based on a flexible variational message passing scheme, which supports discrete and continu- ous variables from a wide range of probability distributions. AMIDST also leverages existing functionality and algorithms by interfacing to software tools such as Flink, Spark, MOA, Weka, R and HUGIN. AMIDST is an open source toolbox written in Java and available at http://www.amidsttoolbox.com under the Apache Software License version 2.0.

Ioar Casado, Luis A. Ortega, Aritz Pérez et al.

We introduce a new PAC-Bayes oracle bound for unbounded losses that extends Cramér-Chernoff bounds to the PAC-Bayesian setting. The proof technique relies on controlling the tails of certain random variables involving the Cramér transform of the loss. Our approach naturally leverages properties of Cramér-Chernoff bounds, such as exact optimization of the free parameter in many PAC-Bayes bounds. We highlight several applications of the main theorem. Firstly, we show that our bound recovers and generalizes previous results. Additionally, our approach allows working with richer assumptions that result in more informative and potentially tighter bounds. In this direction, we provide a general bound under a new \textit{model-dependent} assumption from which we obtain bounds based on parameter norms and log-Sobolev inequalities. Notably, many of these bounds can be minimized to obtain distributions beyond the Gibbs posterior and provide novel theoretical coverage to existing regularization techniques.

Luis A. Ortega, Rafael Cabañas, Andrés R. Masegosa

Ensembles are widely used in machine learning and, usually, provide state-of-the-art performance in many prediction tasks. From the very beginning, the diversity of an ensemble has been identified as a key factor for the superior performance of these models. But the exact role that diversity plays in ensemble models is poorly understood, specially in the context of neural networks. In this work, we combine and expand previously published results in a theoretically sound framework that describes the relationship between diversity and ensemble performance for a wide range of ensemble methods. More precisely, we provide sound answers to the following questions: how to measure diversity, how diversity relates to the generalization error of an ensemble, and how diversity is promoted by neural network ensemble algorithms. This analysis covers three widely used loss functions, namely, the squared loss, the cross-entropy loss, and the 0-1 loss; and two widely used model combination strategies, namely, model averaging and weighted majority vote. We empirically validate this theoretical analysis with neural network ensembles.

Yi-Shan Wu, Andrés R. Masegosa, Stephan S. Lorenzen et al.

We present a new second-order oracle bound for the expected risk of a weighted majority vote. The bound is based on a novel parametric form of the Chebyshev- Cantelli inequality (a.k.a. one-sided Chebyshev's), which is amenable to efficient minimization. The new form resolves the optimization challenge faced by prior oracle bounds based on the Chebyshev-Cantelli inequality, the C-bounds [Germain et al., 2015], and, at the same time, it improves on the oracle bound based on second order Markov's inequality introduced by Masegosa et al. [2020]. We also derive a new concentration of measure inequality, which we name PAC-Bayes-Bennett, since it combines PAC-Bayesian bounding with Bennett's inequality. We use it for empirical estimation of the oracle bound. The PAC-Bayes-Bennett inequality improves on the PAC-Bayes-Bernstein inequality of Seldin et al. [2012]. We provide an empirical evaluation demonstrating that the new bounds can improve on the work of Masegosa et al. [2020]. Both the parametric form of the Chebyshev-Cantelli inequality and the PAC-Bayes-Bennett inequality may be of independent interest for the study of concentration of measure in other domains.

Andrés R. Masegosa, Stephan S. Lorenzen, Christian Igel et al.

We present a novel analysis of the expected risk of weighted majority vote in multiclass classification. The analysis takes correlation of predictions by ensemble members into account and provides a bound that is amenable to efficient minimization, which yields improved weighting for the majority vote. We also provide a specialized version of our bound for binary classification, which allows to exploit additional unlabeled data for tighter risk estimation. In experiments, we apply the bound to improve weighting of trees in random forests and show that, in contrast to the commonly used first order bound, minimization of the new bound typically does not lead to degradation of the test error of the ensemble.

Javier Cózar, Rafael Cabañas, Antonio Salmerón et al.

InferPy is a Python package for probabilistic modeling with deep neural networks. It defines a user-friendly API that trades-off model complexity with ease of use, unlike other libraries whose focus is on dealing with very general probabilistic models at the cost of having a more complex API. In particular, this package allows to define, learn and evaluate general hierarchical probabilistic models containing deep neural networks in a compact and simple way. InferPy is built on top of Tensorflow Probability and Keras.

Andrés R. Masegosa, Rafael Cabañas, Helge Langseth et al.

Recent advances in statistical inference have significantly expanded the toolbox of probabilistic modeling. Historically, probabilistic modeling has been constrained to (i) very restricted model classes where exact or approximate probabilistic inference were feasible, and (ii) small or medium-sized data sets which fit within the main memory of the computer. However, developments in variational inference, a general form of approximate probabilistic inference originated in statistical physics, are allowing probabilistic modeling to overcome these restrictions: (i) Approximate probabilistic inference is now possible over a broad class of probabilistic models containing a large number of parameters, and (ii) scalable inference methods based on stochastic gradient descent and distributed computation engines allow to apply probabilistic modeling over massive data sets. One important practical consequence of these advances is the possibility to include deep neural networks within a probabilistic model to capture complex non-linear stochastic relationships between random variables. These advances in conjunction with the release of novel probabilistic modeling toolboxes have greatly expanded the scope of application of probabilistic models, and allow these models to take advantage of the recent strides made by the deep learning community. In this paper we review the main concepts, methods and tools needed to use deep neural networks within a probabilistic modeling framework.