We propose an active set selection framework for Gaussian process classification for cases when the dataset is large enough to render its inference prohibitive. Our scheme consists of a two step alternating procedure of active set update rules and hyperparameter optimization based upon marginal likelihood maximization. The active set update rules rely on the ability of the predictive distributions of a Gaussian process classifier to estimate the relative contribution of a datapoint when being either included or removed from the model. This means that we can use it to include points with potentially high impact to the classifier decision process while removing those that are less relevant. We introduce two active set rules based on different criteria, the first one prefers a model with interpretable active set parameters whereas the second puts computational complexity first, thus a model with active set parameters that directly control its complexity. We also provide both theoretical and empirical support for our active set selection strategy being a good approximation of a full Gaussian process classifier. Our extensive experiments show that our approach can compete with state-of-the-art classification techniques with reasonable time complexity. Source code publicly available at http://cogsys.imm.dtu.dk/passgp.
Variable selection for Gaussian process models is often done using automatic relevance determination, which uses the inverse length-scale parameter of each input variable as a proxy for variable relevance. This implicitly determined relevance has several drawbacks that prevent the selection of optimal input variables in terms of predictive performance. To improve on this, we propose two novel variable selection methods for Gaussian process models that utilize the predictions of a full model in the vicinity of the training points and thereby rank the variables based on their predictive relevanc…
Principled Bayesian deep learning (BDL) does not live up to its potential when we only focus on marginal predictive distributions (marginal predictives). Recent works have highlighted the importance of joint predictives for (Bayesian) sequential decision making from a theoretical and synthetic perspective. We provide additional practical arguments grounded in real-world applications for focusing on joint predictives: we discuss online Bayesian inference, which would allow us to make predictions while taking into account additional data without retraining, and we propose new challenging evaluat…
In this paper we consider the problem of Gaussian process classifier (GPC) model selection with different Leave-One-Out (LOO) Cross Validation (CV) based optimization criteria and provide a practical algorithm using LOO predictive distributions with such criteria to select hyperparameters. Apart from the standard average negative logarithm of predictive probability (NLP), we also consider smoothed versions of criteria such as F-measure and Weighted Error Rate (WER), which are useful for handling imbalanced data. Unlike the regression case, LOO predictive distributions for the classifier case a…
Bayesian Neural Networks (BNNs) have recently received increasing attention for their ability to provide well-calibrated posterior uncertainties. However, model selection---even choosing the number of nodes---remains an open question. In this work, we apply a horseshoe prior over node pre-activations of a Bayesian neural network, which effectively turns off nodes that do not help explain the data. We demonstrate that our prior prevents the BNN from under-fitting even when the number of nodes required is grossly over-estimated. Moreover, this model selection over the number of nodes doesn't com…
Often the goal of model selection is to choose a model for future prediction, and it is natural to measure the accuracy of a future prediction by squared error loss. Under the Bayesian approach, it is commonly perceived that the optimal predictive model is the model with highest posterior probability, but this is not necessarily the case. In this paper we show that, for selection among normal linear models, the optimal predictive model is often the median probability model, which is defined as the model consisting of those variables which have overall posterior probability greater than or equa…
A predictive Bayesian model selection approach is presented to discriminate coupled models used to predict an unobserved quantity of interest (QoI). The need for accurate predictions arises in a variety of critical applications such as climate, aerospace and defense. A model problem is introduced to study the prediction yielded by the coupling of two physics/sub-components. For each single physics domain, a set of model classes and a set of sensor observations are available. A goal-oriented algorithm using a predictive approach to Bayesian model selection is then used to select the combination…
Gaussian graphical models are used for determining conditional relationships between variables. This is accomplished by identifying off-diagonal elements in the inverse-covariance matrix that are non-zero. When the ratio of variables (p) to observations (n) approaches one, the maximum likelihood estimator of the covariance matrix becomes unstable and requires shrinkage estimation. Whereas several classical (frequentist) methods have been introduced to address this issue, fully Bayesian methods remain relatively uncommon in practice and methodological literatures. Here we introduce a Bayesian m…
We propose a new method for simplification of Gaussian process (GP) models by projecting the information contained in the full encompassing model and selecting a reduced number of variables based on their predictive relevance. Our results on synthetic and real world datasets show that the proposed method improves the assessment of variable relevance compared to the automatic relevance determination (ARD) via the length-scale parameters. We expect the method to be useful for improving explainability of the models, reducing the future measurement costs and reducing the computation time for makin…
Mercedes-Benz AG（梅赛德斯-奔驰股份公司）；Institute of Automotive Technology Dresden（德累斯顿汽车技术研究所）
The test bench time needed for model-based calibration can be reduced with active learning methods for test design. This paper presents an improved strategy for active output selection. This is the task of learning multiple models in the same input dimensions and suits the needs of calibration tasks. Compared to an existing strategy, we take into account the noise estimate, which is inherent to Gaussian processes. The method is validated on three different toy examples. The performance compared to the existing best strategy is the same or better in each example. In a best case scenario, the ne…
Projection predictive inference is a decision theoretic Bayesian approach that decouples model estimation from decision making. Given a reference model previously built including all variables present in the data, projection predictive inference projects its posterior onto a constrained space of a subset of variables. Variable selection is then performed by sequentially adding relevant variables until predictive performance is satisfactory. Previously, projection predictive inference has been demonstrated only for generalized linear models (GLMs) and Gaussian processes (GPs) where it showed su…
The goal of this paper is to compare several widely used Bayesian model selection methods in practical model selection problems, highlight their differences and give recommendations about the preferred approaches. We focus on the variable subset selection for regression and classification and perform several numerical experiments using both simulated and real world data. The results show that the optimization of a utility estimate such as the cross-validation (CV) score is liable to finding overfitted models due to relatively high variance in the utility estimates when the data is scarce. This…
Given a set of possible models (e.g., Bayesian network structures) and a data sample, in the unsupervised model selection problem the task is to choose the most accurate model with respect to the domain joint probability distribution. In contrast to this, in supervised model selection it is a priori known that the chosen model will be used in the future for prediction tasks involving more ``focused' predictive distributions. Although focused predictive distributions can be produced from the joint probability distribution by marginalization, in practice the best model in the unsupervised sense …
Washington University in St. Louis（圣路易斯华盛顿大学）；SigOpt（SigOpt公司）
Classical methods for psychometric function estimation either require excessive measurements or produce only a low-resolution approximation of the target psychometric function. In this paper, we propose a novel solution for rapid screening for a change in the psychometric function estimation of a given patient. We use Bayesian active model selection to perform an automated pure-tone audiogram test with the goal of quickly finding if the current audiogram will be different from a previous audiogram. We validate our approach using audiometric data from the National Institute for Occupational Saf…
We investigate Bayesian predictive inference for finite population quantities when there are unequal probabilities of selection. Only limited information about the sample design is available; i.e., only the first-order selection probabilities corresponding to the sample units are known. Our methodology, unlike that of Chambers, Dorfman and Wang (1998), can be used to make inference for finite population quantities and provides measures of precision and intervals. Moreover, our methodology, using Markov chain Monte Carlo methods, avoids the necessity of using asymptotic closed form approximatio…
The development of molecular diagnostic tools to achieve individualized medicine requires identifying predictive biomarkers associated with subgroups of individuals who might receive beneficial or harmful effects from different available treatments. However, due to the large number of candidate biomarkers in the large-scale genetic and molecular studies, and complex relationships among clinical outcome, biomarkers and treatments, the ordinary statistical tests for the interactions between treatments and covariates have difficulties from their limited statistical powers. In this paper, we propo…
Rice University（莱斯大学）；Department of Statistics（统计系）
Subset selection is a valuable tool for interpretable learning, scientific discovery, and data compression. However, classical subset selection is often avoided due to selection instability, lack of regularization, and difficulties with post-selection inference. We address these challenges from a Bayesian perspective. Given any Bayesian predictive model $\mathcal{M}$, we extract a family of near-optimal subsets of variables for linear prediction or classification. This strategy deemphasizes the role of a single "best" subset and instead advances the broader perspective that often many subsets …
Approximate Bayesian computation (ABC) is a class of algorithmic methods in Bayesian inference using statistical summaries and computer simulations. ABC has become popular in evolutionary genetics and in other branches of biology. However model selection under ABC algorithms has been a subject of intense debate during the recent years. Here we propose novel approaches to model selection based on posterior predictive distributions and approximations of the deviance. We argue that this framework can settle some contradictions between the computation of model probabilities and posterior predictiv…
Consider the problem of modeling memory effects in discrete-state random walks using higher-order Markov chains. This paper explores cross validation and information criteria as proxies for a model's predictive accuracy. Our objective is to select, from data, the number of prior states of recent history upon which a trajectory is statistically dependent. Through simulations, I evaluate these criteria in the case where data are drawn from systems with fixed orders of history, noting trends in the relative performance of the criteria. As a real-world illustrative example of these methods, this m…
Discovering statistically significant patterns from databases is an important challenging problem. The main obstacle of this problem is in the difficulty of taking into account the selection bias, i.e., the bias arising from the fact that patterns are selected from extremely large number of candidates in databases. In this paper, we introduce a new approach for predictive pattern mining problems that can address the selection bias issue. Our approach is built on a recently popularized statistical inference framework called selective inference. In selective inference, statistical inferences (su…
This paper computationally demonstrates a sharp improvement in predictive performance for $k$ nearest neighbors thanks to an efficient forward selection of the predictor variables. We show both simulated and real-world data that this novel repeatedly approaches outperformance regression models under stepwise selection
Recursive partitioning approaches producing tree-like models are a long standing staple of predictive modeling, in the last decade mostly as ``sub-learners'' within state of the art ensemble methods like Boosting and Random Forest. However, a fundamental flaw in the partitioning (or splitting) rule of commonly used tree building methods precludes them from treating different types of variables equally. This most clearly manifests in these methods' inability to properly utilize categorical variables with a large number of categories, which are ubiquitous in the new age of big data. Such variabl…
The statistically equivalent signature (SES) algorithm is a method for feature selection inspired by the principles of constrained-based learning of Bayesian Networks. Most of the currently available feature-selection methods return only a single subset of features, supposedly the one with the highest predictive power. We argue that in several domains multiple subsets can achieve close to maximal predictive accuracy, and that arbitrarily providing only one has several drawbacks. The SES method attempts to identify multiple, predictive feature subsets whose performances are statistically equiva…
We study active feature selection, a novel feature selection setting in which unlabeled data is available, but the budget for labels is limited, and the examples to label can be actively selected by the algorithm. We focus on feature selection using the classical mutual information criterion, which selects the $k$ features with the largest mutual information with the label. In the active feature selection setting, the goal is to use significantly fewer labels than the data set size and still find $k$ features whose mutual information with the label based on the \emph{entire} data set is large.…
University of Pennsylvania（宾夕法尼亚大学）；University of California San Diego（加利福尼亚大学圣迭戈分校）
This work presents an explicit-implicit procedure to compute a model predictive control (MPC) law with guarantees on recursive feasibility and asymptotic stability. The approach combines an offline-trained fully-connected neural network with an online primal active set solver. The neural network provides a control input initialization while the primal active set method ensures recursive feasibility and asymptotic stability. The neural network is trained with a primal-dual loss function, aiming to generate control sequences that are primal feasible and meet a desired level of suboptimality. Sin…
In supervised learning, acquiring labeled training data for a predictive model can be very costly, but acquiring a large amount of unlabeled data is often quite easy. Active learning is a method of obtaining predictive models with high precision at a limited cost through the adaptive selection of samples for labeling. This paper explains the basic problem settings of active learning and recent research trends. In particular, research on learning acquisition functions to select samples from the data for labeling, theoretical work on active learning algorithms, and stopping criteria for sequenti…
We study a seemingly unexpected and relatively less understood overfitting aspect of a fundamental tool in sparse linear modeling - best subset selection, which minimizes the residual sum of squares subject to a constraint on the number of nonzero coefficients. While the best subset selection procedure is often perceived as the "gold standard" in sparse learning when the signal to noise ratio (SNR) is high, its predictive performance deteriorates when the SNR is low. In particular, it is outperformed by continuous shrinkage methods, such as ridge regression and the Lasso. We investigate the be…
Fitting models with high predictive accuracy that include all relevant but no irrelevant or redundant features is a challenging task on data sets with similar (e.g. highly correlated) features. We propose the approach of tuning the hyperparameters of a predictive model in a multi-criteria fashion with respect to predictive accuracy and feature selection stability. We evaluate this approach based on both simulated and real data sets and we compare it to the standard approach of single-criteria tuning of the hyperparameters as well as to the state-of-the-art technique "stability selection". We c…
Feature selection for predictive analytics is the problem of identifying a minimal-size subset of features that is maximally predictive of an outcome of interest. To apply to molecular data, feature selection algorithms need to be scalable to tens of thousands of available features. In this paper, we propose gOMP, a highly-scalable generalisation of the Orthogonal Matching Pursuit feature selection algorithm to several directions: (a) different types of outcomes, such as continuous, binary, nominal, and time-to-event, (b) different types of predictive models (e.g., linear least squares, logist…
In this thesis we discuss machine learning methods performing automated variable selection for learning sparse predictive models. There are multiple reasons for promoting sparsity in the predictive models. By relying on a limited set of input variables the models naturally counteract the overfitting problem ubiquitous in learning from finite sets of training points. Sparse models are cheaper to use for predictions, they usually require lower computational resources and by relying on smaller sets of inputs can possibly reduce costs for data collection and storage. Sparse models can also contrib…
We address challenges of active learning under scarce informational resources in non-stationary environments. In real-world settings, data labeled and integrated into a predictive model may become invalid over time. However, the data can become informative again with switches in context and such changes may indicate unmodeled cyclic or other temporal dynamics. We explore principles for discarding, caching, and recalling labeled data points in active learning based on computations of value of information. We review key concepts and study the value of the methods via investigations of predictive…
Given $k$ pre-trained classifiers and a stream of unlabeled data examples, how can we actively decide when to query a label so that we can distinguish the best model from the rest while making a small number of queries? Answering this question has a profound impact on a range of practical scenarios. In this work, we design an online selective sampling approach that actively selects informative examples to label and outputs the best model with high probability at any round. Our algorithm can be used for online prediction tasks for both adversarial and stochastic streams. We establish several th…
This paper studies graphical model selection, i.e., the problem of estimating a graph of statistical relationships among a collection of random variables. Conventional graphical model selection algorithms are passive, i.e., they require all the measurements to have been collected before processing begins. We propose an active learning algorithm that uses junction tree representations to adapt future measurements based on the information gathered from prior measurements. We prove that, under certain conditions, our active learning algorithm requires fewer scalar measurements than any passive al…
Stability selection (Meinshausen and Buhlmann, 2010) makes any feature selection method more stable by returning only those features that are consistently selected across many subsamples. We prove (in what is, to our knowledge, the first result of its kind) that for data containing highly correlated proxies for an important latent variable, the lasso typically selects one proxy, yet stability selection with the lasso can fail to select any proxy, leading to worse predictive performance than the lasso alone. We introduce cluster stability selection, which exploits the practitioner's knowledge t…
In this paper, we consider active information acquisition when the prediction model is meant to be applied on a targeted subset of the population. The goal is to label a pre-specified fraction of customers in the target or test set by iteratively querying for information from the non-target or training set. The number of queries is limited by an overall budget. Arising in the context of two rather disparate applications- banking and medical diagnosis, we pose the active information acquisition problem as a constrained optimization problem. We propose two greedy iterative algorithms for solving…
A principled approach to understand network structures is to formulate generative models. Given a collection of models, however, an outstanding key task is to determine which one provides a more accurate description of the network at hand, discounting statistical fluctuations. This problem can be approached using two principled criteria that at first may seem equivalent: selecting the most plausible model in terms of its posterior probability; or selecting the model with the highest predictive performance in terms of identifying missing links. Here we show that while these two approaches yield…
Hard optimisation problems such as Boolean Satisfiability typically have long solving times and can usually be solved by many algorithms, although the performance can vary widely in practice. Research has shown that no single algorithm outperforms all the others; thus, it is crucial to select the best algorithm for a given problem. Supervised machine learning models can accurately predict which solver is best for a given problem, but they require first to run every solver in the portfolio for all examples available to create labelled data. As this approach cannot scale, we developed an active …
Supervised machine learning based state-of-the-art computer vision techniques are in general data hungry and pose the challenges of not having adequate computing resources and of high costs involved in human labeling efforts. Training data subset selection and active learning techniques have been proposed as possible solutions to these challenges respectively. A special class of subset selection functions naturally model notions of diversity, coverage and representation and they can be used to eliminate redundancy and thus lend themselves well for training data subset selection. They can also …
This paper investigates and evaluates support vector machine active learning algorithms for use with imbalanced datasets, which commonly arise in many applications such as information extraction applications. Algorithms based on closest-to-hyperplane selection and query-by-committee selection are combined with methods for addressing imbalance such as positive amplification based on prevalence statistics from initial random samples. Three algorithms (ClosestPA, QBagPA, and QBoostPA) are presented and carefully evaluated on datasets for text classification and relation extraction. The ClosestPA …
