One challenge impeding the analysis of terabyte scale x-ray scattering data from the Linac Coherent Light Source LCLS, is determining the number of clusters required for the execution of traditional clustering algorithms. Here we demonstrate that previous work using bi-cross validation (BCV) to determine the number of singular vectors directly maps to the spectral clustering problem of estimating both the number of clusters and hyper parameter values. These results indicate that the process of estimating the number of clusters should not be divorced from the process of estimating other hyper parameters. Applying this method to LCLS x-ray scattering data enables the identification of dropped shots without manually setting boundaries on detector fluence and provides a path towards identifying rare and anomalous events.
In this article, we derive concentration inequalities for the cross-validation estimate of the generalization error for subagged estimators, both for classification and regressor. General loss functions and class of predictors with both finite and infinite VC-dimension are considered. We slightly generalize the formalism introduced by \cite{DUD03} to cover a large variety of cross-validation procedures including leave-one-out cross-validation, $k$-fold cross-validation, hold-out cross-validation (or split sample), and the leave-$\upsilon$-out cross-validation. \bigskip \noindent An interesting…
We investigate the accuracy of the two most common estimators for the maximum expected value of a general set of random variables: a generalization of the maximum sample average, and cross validation. No unbiased estimator exists and we show that it is non-trivial to select a good estimator without knowledge about the distributions of the random variables. We investigate and bound the bias and variance of the aforementioned estimators and prove consistency. The variance of cross validation can be significantly reduced, but not without risking a large bias. The bias and variance of different va…
Baruch College City University of New York（纽约市立大学巴鲁克学院）；Columbia University（哥伦比亚大学）
We study the problem of out-of-sample risk estimation in the high dimensional regime where both the sample size $n$ and number of features $p$ are large, and $n/p$ can be less than one. Extensive empirical evidence confirms the accuracy of leave-one-out cross validation (LO) for out-of-sample risk estimation. Yet, a unifying theoretical evaluation of the accuracy of LO in high-dimensional problems has remained an open problem. This paper aims to fill this gap for penalized regression in the generalized linear family. With minor assumptions about the data generating process, and without any spa…
University of Victoria（维多利亚大学）；Helwan University（赫勒万大学）
First, we analyze the variance of the Cross Validation (CV)-based estimators used for estimating the performance of classification rules. Second, we propose a novel estimator to estimate this variance using the Influence Function (IF) approach that had been used previously very successfully to estimate the variance of the bootstrap-based estimators. The motivation for this research is that, as the best of our knowledge, the literature lacks a rigorous method for estimating the variance of the CV-based estimators. What is available is a set of ad-hoc procedures that have no mathematical foundat…
For a large class of regularized models, leave-one-out cross-validation can be efficiently estimated with an approximate leave-one-out formula (ALO). We consider the problem of adjusting hyperparameters so as to optimize ALO. We derive efficient formulas to compute the gradient and hessian of ALO and show how to apply a second-order optimizer to find hyperparameters. We demonstrate the usefulness of the proposed approach by finding hyperparameters for regularized logistic regression and ridge regression on various real-world data sets.
Institute of Landscape Ecology（景观生态研究所）；Westfälische Wilhelms-Universität Münster（明斯特大学）；Institute for Geoinformatics（地理信息学研究所）
Predictive modelling using machine learning has become very popular for spatial mapping of the environment. Models are often applied to make predictions far beyond sampling locations where new geographic locations might considerably differ from the training data in their environmental properties. However, areas in the predictor space without support of training data are problematic. Since the model has no knowledge about these environments, predictions have to be considered uncertain. Estimating the area to which a prediction model can be reliably applied is required. Here, we suggest a method…
University of Campinas（坎皮纳斯大学）；University of East Anglia（东英吉利大学）
When selecting a classification algorithm to be applied to a particular problem, one has to simultaneously select the best algorithm for that dataset \emph{and} the best set of hyperparameters for the chosen model. The usual approach is to apply a nested cross-validation procedure; hyperparameter selection is performed in the inner cross-validation, while the outer cross-validation computes an unbiased estimate of the expected accuracy of the algorithm \emph{with cross-validation based hyperparameter tuning}. The alternative approach, which we shall call `flat cross-validation', uses a single …
In the regression setting, given a set of hyper-parameters, a model-estimation procedure constructs a model from training data. The optimal hyper-parameters that minimize generalization error of the model are usually unknown. In practice they are often estimated using split-sample validation. Up to now, there is an open question regarding how the generalization error of the selected model grows with the number of hyper-parameters to be estimated. To answer this question, we establish finite-sample oracle inequalities for selection based on a single training/test split and based on cross-valida…
Department of Electrical Engineering（电气工程系）；Stanford University（斯坦福大学）
Cross-validation is the workhorse of modern applied statistics and machine learning, as it provides a principled framework for selecting the model that maximizes generalization performance. In this paper, we show that the cross-validation risk is differentiable with respect to the hyperparameters and training data for many common machine learning algorithms, including logistic regression, elastic-net regression, and support vector machines. Leveraging this property of differentiability, we propose a cross-validation gradient method (CVGM) for hyperparameter optimization. Our method enables eff…
Hyper-parameter optimization remains as the core issue of Gaussian process (GP) for machine learning nowadays. The benchmark method using maximum likelihood (ML) estimation and gradient descent (GD) is impractical for processing big data due to its $O(n^3)$ complexity. Many sophisticated global or local approximation models, for instance, sparse GP, distributed GP, have been proposed to address such complexity issue. In this paper, we propose two novel and general-purpose GP hyper-parameter training schemes (GPCV-ADMM) by replacing ML with cross-validation (CV) as the fitting criterion and rep…
Institute of Photogrammetry and Remote Sensing, Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院摄影测量与遥感研究所）
In this paper, we investigate the potential of estimating the soil-moisture content based on VNIR hyperspectral data combined with LWIR data. Measurements from a multi-sensor field campaign represent the benchmark dataset which contains measured hyperspectral, LWIR, and soil-moisture data conducted on grassland site. We introduce a regression framework with three steps consisting of feature selection, preprocessing, and well-chosen regression models. The latter are mainly supervised machine learning models. An exception are the self-organizing maps which combine unsupervised and supervised lea…
Prior design is one of the most important problems in both statistics and machine learning. The cross validation (CV) and the widely applicable information criterion (WAIC) are predictive measures of the Bayesian estimation, however, it has been difficult to apply them to find the optimal prior because their mathematical properties in prior evaluation have been unknown and the region of the hyperparameters is too wide to be examined. In this paper, we derive a new formula by which the theoretical relation among CV, WAIC, and the generalization loss is clarified and the optimal hyperparameter c…
We introduce an exploratory study on Mutation Validation (MV), a model validation method using mutated training labels for supervised learning. MV mutates training data labels, retrains the model against the mutated data, then uses the metamorphic relation that captures the consequent training performance changes to assess model fit. It does not use a validation set or test set. The intuition underpinning MV is that overfitting models tend to fit noise in the training data. We explore 8 different learning algorithms, 18 datasets, and 5 types of hyperparameter tuning tasks. Our results demonstr…
We consider the problem of estimating the parameters of the covariance function of a Gaussian process by cross-validation. We suggest using new cross-validation criteria derived from the literature of scoring rules. We also provide an efficient method for computing the gradient of a cross-validation criterion. To the best of our knowledge, our method is more efficient than what has been proposed in the literature so far. It makes it possible to lower the complexity of jointly evaluating leave-one-out criteria and their gradients.
Gaussian processes (GPs) are non-linear probabilistic models popular in many applications. However, naïve GP realizations require quadratic memory to store the covariance matrix and cubic computation to perform inference or evaluate the likelihood function. These bottlenecks have driven much investment in the development of approximate GP alternatives that scale to the large data sizes common in modern data-driven applications. We present in this manuscript MuyGPs, a novel efficient GP hyperparameter estimation method. MuyGPs builds upon prior methods that take advantage of the nearest neighbo…
University of California, Riverside（加州大学河滨分校）；University of Southern California（南加州大学）
Neural Architecture Search (NAS) is a popular method for automatically designing optimized architectures for high-performance deep learning. In this approach, it is common to use bilevel optimization where one optimizes the model weights over the training data (inner problem) and various hyperparameters such as the configuration of the architecture over the validation data (outer problem). This paper explores the statistical aspects of such problems with train-validation splits. In practice, the inner problem is often overparameterized and can easily achieve zero loss. Thus, a-priori it seems …
This text is a survey on cross-validation. We define all classical cross-validation procedures, and we study their properties for two different goals: estimating the risk of a given estimator, and selecting the best estimator among a given family. For the risk estimation problem, we compute the bias (which can also be corrected) and the variance of cross-validation methods. For estimator selection, we first provide a first-order analysis (based on expectations). Then, we explain how to take into account second-order terms (from variance computations, and by taking into account the usefulness o…
Theoretical analyses for graph learning methods often assume a complete observation of the input graph. Such an assumption might not be useful for handling any-size graphs due to the scalability issues in practice. In this work, we develop a theoretical framework for graph classification problems in the partial observation setting (i.e., subgraph samplings). Equipped with insights from graph limit theory, we propose a new graph classification model that works on a randomly sampled subgraph and a novel topology to characterize the representability of the model. Our theoretical framework contrib…
University of Victoria（维多利亚大学）；Helwan University（赫尔旺大学）
Many versions of cross-validation (CV) exist in the literature; and each version though has different variants. All are used interchangeably by many practitioners; yet, without explanation to the connection or difference among them. This article has three contributions. First, it starts by mathematical formalization of these different versions and variants that estimate the error rate and the Area Under the ROC Curve (AUC) of a classification rule, to show the connection and difference among them. Second, we prove some of their properties and prove that many variants are either redundant or "n…
Cross-validation under sample selection bias can, in principle, be done by importance-weighting the empirical risk. However, the importance-weighted risk estimator produces sub-optimal hyperparameter estimates in problem settings where large weights arise with high probability. We study its sampling variance as a function of the training data distribution and introduce a control variate to increase its robustness to problematically large weights.
Machine-learning algorithms have gained popularity in recent years in the field of ecological modeling due to their promising results in predictive performance of classification problems. While the application of such algorithms has been highly simplified in the last years due to their well-documented integration in commonly used statistical programming languages such as R, there are several practical challenges in the field of ecological modeling related to unbiased performance estimation, optimization of algorithms using hyperparameter tuning and spatial autocorrelation. We address these iss…
There is a clear need for efficient algorithms to tune hyperparameters for statistical learning schemes, since the commonly applied search methods (such as grid search with N-fold cross-validation) are inefficient and/or approximate. Previously existing algorithms that efficiently search for hyperparameters relying on the smoothness of the cost function cannot be applied in problems such as Lasso regression. In this contribution, we develop a hyperparameter optimization method that relies on the structure of proximal gradient methods and does not require a smooth cost function. Such a method i…
Department of Analytics, Marketing and Operations, Imperial Business School, UK（分析、营销与运营系，帝国商业学院，英国）；Department of Industrial and Systems Engineering, Viterbi School of Engineering, University of Southern California, CA, USA（工业与系统工程系，维特里商学院，南加州大学，美国）
University of Texas at Austin（得克萨斯大学奥斯汀分校）；University of Sydney（悉尼大学）
Selecting hyperparameters for unsupervised learning problems is challenging in general due to the lack of ground truth for validation. Despite the prevalence of this issue in statistics and machine learning, especially in clustering problems, there are not many methods for tuning these hyperparameters with theoretical guarantees. In this paper, we provide a framework with provable guarantees for selecting hyperparameters in a number of distinct models. We consider both the subgaussian mixture model and network models to serve as examples of i.i.d. and non-i.i.d. data. We demonstrate that the s…
