Ridge regularized sparse regression involves selecting a subset of features that explains the relationship between a design matrix and an output vector in an interpretable manner. To select the sparsity and robustness of linear regressors, techniques like leave-one-out cross-validation are commonly used for hyperparameter tuning. However, cross-validation typically increases the cost of sparse regression by several orders of magnitude. Additionally, validation metrics are noisy estimators of the test-set error, with different hyperparameter combinations giving models with different amounts of noise. Therefore, optimizing over these metrics is vulnerable to out-of-sample disappointment, especially in underdetermined settings. To address this, we make two contributions. First, we leverage the generalization theory literature to propose confidence-adjusted variants of leave-one-out that display less propensity to out-of-sample disappointment. Second, we leverage ideas from the mixed-integer literature to obtain computationally tractable relaxations of confidence-adjusted leave-one-out, thereby minimizing it without solving as many MIOs. Our relaxations give rise to an efficient coordinate descent scheme which allows us to obtain significantly lower leave-one-out errors than via other methods in the literature. We validate our theory by demonstrating we obtain significantly sparser and comparably accurate solutions than via popular methods like GLMNet and suffer from less out-of-sample disappointment. On synthetic datasets, our confidence adjustment procedure generates significantly fewer false discoveries, and improves out-of-sample performance by 2-5% compared to cross-validating without confidence adjustment. Across a suite of 13 real datasets, a calibrated version of our procedure improves the test set error by an average of 4% compared to cross-validating without confidence adjustment.

Label noise is prevalent in machine learning datasets. It is crucial to identify and remove label noise because models trained on noisy data can have substantially reduced accuracy and generalizability. Most existing label noise detection approaches are designed for classification tasks, and data cleaning for outcome prediction analysis is relatively unexplored. Inspired by the fluctuations in performance across different folds in cross-validation, we propose Repeated Cross-Validations for label noise estimation (ReCoV) to address this gap. ReCoV constructs a noise histogram that ranks the noise level of samples based on a large number of cross-validations by recording sample IDs in each worst-performing fold. We further propose three approaches for identifying noisy samples based on noise histograms to address increasingly complex noise distributions. We show that ReCoV outperforms state-of-the-art algorithms for label cleaning in a classification task benchmark. More importantly, we show that removing ReCoV-identified noisy samples in two medical imaging outcome prediction datasets significantly improves model performance on test sets. As a statistical approach that does not rely on hyperparameters, noise distributions, or model structures, ReCoV is compatible with any machine learning analysis.

Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.

Two theorems and a lemma are presented about the use of jackknife es(cid:173) timator and the cross-validation method for model selection. Theorem 1 gives the asymptotic form for the jackknife estimator. Combined with the model selection criterion, this asymptotic form can be used to obtain the fit of a model. The model selection criterion we used is the negative of the average predictive likehood, the choice of which is based on the idea of the cross-validation method. Lemma 1 provides a formula for further explo(cid:173) ration of the asymptotics of the model selection criterion.

Let zN denote a given set of N training examples. Let QN(zN) denote the expected squared error (the expectation taken over all possible examples) of the network after being trained on zN. This measures the quality of fit afforded by training on a given set of N examples. Let IMSEN denote the Integrated Mean Squared Error for training sets of size N. Given reasonable assumptions, it is straightforward to show that IMSEN E[Q N(ZN)] - 0"2, where the expectation is now over all training sets of size N, ZN is a random training set of size N, and 0"2 is the noise variance. Let CN CN(zN) denote the "delete-one cross-validation" squared error measure for a network trained on zN.

Learning of continuous valued functions using neural network en(cid:173) sembles (committees) can give improved accuracy, reliable estima(cid:173) tion of the generalization error, and active learning. The ambiguity is defined as the variation of the output of ensemble members aver(cid:173) aged over unlabeled data, so it quantifies the disagreement among the networks. It is discussed how to use the ambiguity in combina(cid:173) tion with cross-validation to give a reliable estimate of the ensemble generalization error, and how this type of ensemble cross-validation can sometimes improve performance. It is shown how to estimate the optimal weights of the ensemble members using unlabeled data. By a generalization of query by committee, it is finally shown how the ambiguity can be used to select new training data to be labeled in an active learning scheme.

A statistical theory for overtraining is proposed. The analysis treats realizable stochastic neural networks, trained with Kullback(cid:173) Leibler loss in the asymptotic case. It is shown that the asymptotic gain in the generalization error is small if we perform early stop(cid:173) ping, even if we have access to the optimal stopping time. Consider(cid:173) ing cross-validation stopping we answer the question: In what ratio the examples should be divided into training and testing sets in or(cid:173) der to obtain the optimum performance. In the non-asymptotic region cross-validated early stopping always decreases the general(cid:173) ization error.

We propose a highly efficient framework for kernel multi-class models with a large and structured set of classes. Kernel parameters are learned automatically by maximizing the cross-validation log likelihood, and predictive probabilities are estimated. We demonstrate our approach on large scale text classification tasks with hierarchical class structure, achieving state-of-the-art results in an order of magnitude less time than previous work.

Cross-validation techniques for risk estimation and model selection are widely used in statistics and machine learning. However, the understanding of the theoretical properties of learning via model selection with cross-validation risk estimation is quite low in face of its widespread use. In this context, this paper presents learning via model selection with cross-validation risk estimation as a general systematic learning framework within classical statistical learning theory and establishes distribution-free deviation bounds in terms of VC dimension, giving detailed proofs of the results and considering both bounded and unbounded loss functions. We also deduce conditions under which the deviation bounds of learning via model selection are tighter than that of learning via empirical risk minimization in the whole hypotheses space, supporting the better performance of model selection frameworks observed empirically in some instances.

Regressing the vector field of a dynamical system from a finite number of observed states is a natural way to learn surrogate models for such systems. A simple and interpretable way to learn a dynamical system from data is to interpolate its vector-field with a data-adapted kernel which can be learned by using Kernel Flows. The method of Kernel Flows is a trainable machine learning method that learns the optimal parameters of a kernel based on the premise that a kernel is good if there is no significant loss in accuracy if half of the data is used. The objective function could be a short-term prediction or some other objective for other variants of Kernel Flows). However, this method is limited by the choice of the base kernel. In this paper, we introduce the method of \emph{Sparse Kernel Flows } in order to learn the ``best'' kernel by starting from a large dictionary of kernels. It is based on sparsifying a kernel that is a linear combination of elemental kernels. We apply this approach to a library of 132 chaotic systems.