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 Cross Validation


Review for NeurIPS paper: Approximate Cross-Validation for Structured Models

Neural Information Processing Systems

Correctness: Mostly correct with some misleading wording used as explained below. "But this existing ACV work is restricted to simpler models by the assumptions that (i) data are independent and (ii) an exact initial model fit is available. In structured data analyses, (i) is always untrue, and (ii) is often untrue." If we assume complete independence, there is no common model. It would be better to discuss conditional independence.


A New Flexible Train-Test Split Algorithm, an approach for choosing among the Hold-out, K-fold cross-validation, and Hold-out iteration

Bami, Zahra, Behnampour, Ali, Doosti, Hassan

arXiv.org Artificial Intelligence

Artificial Intelligent transformed industries, like engineering, medicine, finance. Predictive models use supervised learning, a vital Machine learning subset. Crucial for model evaluation, cross-validation includes re-substitution, hold-out, and K-fold. This study focuses on improving the accuracy of ML algorithms across three different datasets. To evaluate Hold-out, Hold-out with iteration, and K-fold Cross-Validation techniques, we created a flexible Python program. By modifying parameters like test size, Random State, and 'k' values, we were able to improve accuracy assessment. The outcomes demonstrate the Hold-out validation method's persistent superiority, particularly with a test size of 10%. With iterations and Random State settings, hold-out with iteration shows little accuracy variance. It suggests that there are variances according to algorithm, with Decision Tree doing best for Framingham and Naive Bayes and K Nearest Neighbors for COVID-19. Different datasets require different optimal K values in K-Fold Cross Validation, highlighting these considerations. This study challenges the universality of K values in K-Fold Cross Validation and suggests a 10% test size and 90% training size for better outcomes. It also emphasizes the contextual impact of dataset features, sample size, feature count, and selected methodologies. Researchers can adapt these codes for their dataset to obtain highest accuracy with specific evaluation.


Simultaneous analysis of approximate leave-one-out cross-validation and mean-field inference

Bellec, Pierre C

arXiv.org Machine Learning

Approximate Leave-One-Out Cross-Validation (ALO-CV) is a method that has been proposed to estimate the generalization error of a regularized estimator in the high-dimensional regime where dimension and sample size are of the same order, the so called ``proportional regime''. A new analysis is developed to derive the consistency of ALO-CV for non-differentiable regularizer under Gaussian covariates and strong-convexity of the regularizer. Using a conditioning argument, the difference between the ALO-CV weights and their counterparts in mean-field inference is shown to be small. Combined with upper bounds between the mean-field inference estimate and the leave-one-out quantity, this provides a proof that ALO-CV approximates the leave-one-out quantity as well up to negligible error terms. Linear models with square loss, robust linear regression and single-index models are explicitly treated.


e-Fold Cross-Validation for Recommender-System Evaluation

Baumgart, Moritz, Wegmeth, Lukas, Vente, Tobias, Beel, Joeran

arXiv.org Artificial Intelligence

To combat the rising energy consumption of recommender systems we implement a novel alternative for k-fold cross validation. This alternative, named e-fold cross validation, aims to minimize the number of folds to achieve a reduction in power usage while keeping the reliability and robustness of the test results high. We tested our method on 5 recommender system algorithms across 6 datasets and compared it with 10-fold cross validation. On average e-fold cross validation only needed 41.5% of the energy that 10-fold cross validation would need, while it's results only differed by 1.81%. We conclude that e-fold cross validation is a promising approach that has the potential to be an energy efficient but still reliable alternative to k-fold cross validation.


Evaluating K-Fold Cross Validation for Transformer Based Symbolic Regression Models

Kislay, Kaustubh, Singh, Shlok, Joshi, Soham, Dutta, Rohan, Flint, Jay Shim George, Zhu, Kevin

arXiv.org Artificial Intelligence

Symbolic Regression remains an NP-Hard problem, with extensive research focusing on AI models for this task. Transformer models have shown promise in Symbolic Regression, but performance suffers with smaller datasets. We propose applying k-fold cross-validation to a transformer-based symbolic regression model trained on a significantly reduced dataset (15,000 data points, down from 500,000). This technique partitions the training data into multiple subsets (folds), iteratively training on some while validating on others. Our aim is to provide an estimate of model generalization and mitigate overfitting issues associated with smaller datasets. Results show that this process improves the model's output consistency and generalization by a relative improvement in validation loss of 53.31%. Potentially enabling more efficient and accessible symbolic regression in resource-constrained environments.


From Theory to Practice: Implementing and Evaluating e-Fold Cross-Validation

Mahlich, Christopher, Vente, Tobias, Beel, Joeran

arXiv.org Artificial Intelligence

This paper introduces e-fold cross-validation, an energy-efficient alternative to k-fold cross-validation. It dynamically adjusts the number of folds based on a stopping criterion. The criterion checks after each fold whether the standard deviation of the evaluated folds has consistently decreased or remained stable. Once met, the process stops early. We tested e-fold cross-validation on 15 datasets and 10 machine-learning algorithms. On average, it required 4 fewer folds than 10-fold cross-validation, reducing evaluation time, computational resources, and energy use by about 40%. Performance differences between e-fold and 10-fold cross-validation were less than 2% for larger datasets. More complex models showed even smaller discrepancies. In 96% of iterations, the results were within the confidence interval, confirming statistical significance. E-fold cross-validation offers a reliable and efficient alternative to k-fold, reducing computational costs while maintaining comparable accuracy.


Regularization Path of Cross-Validation Error Lower Bounds

Neural Information Processing Systems

Careful tuning of a regularization parameter is indispensable in many machine learning tasks because it has a significant impact on generalization performances.Nevertheless, current practice of regularization parameter tuning is more of an art than a science, e.g., it is hard to tell how many grid-points would be needed in cross-validation (CV) for obtaining a solution with sufficiently small CV error.In this paper we propose a novel framework for computing a lower bound of the CV errors as a function of the regularization parameter, which we call regularization path of CV error lower bounds.The proposed framework can be used for providing a theoretical approximation guarantee on a set of solutions in the sense that how far the CV error of the current best solution could be away from best possible CV error in the entire range of the regularization parameters.We demonstrate through numerical experiments that a theoretically guaranteed a choice of regularization parameter in the above sense is possible with reasonable computational costs.


Bayes beats Cross Validation: Efficient and Accurate Ridge Regression via Expectation Maximization

Neural Information Processing Systems

We present a novel method for tuning the regularization hyper-parameter, \lambda, of a ridge regression that is faster to compute than leave-one-out cross-validation (LOOCV) while yielding estimates of the regression parameters of equal, or particularly in the setting of sparse covariates, superior quality to those obtained by minimising the LOOCV risk. The LOOCV risk can suffer from multiple and bad local minima for finite n and thus requires the specification of a set of candidate \lambda, which can fail to provide good solutions. In contrast, we show that the proposed method is guaranteed to find a unique optimal solution for large enough n, under relatively mild conditions, without requiring the specification of any difficult to determine hyper-parameters. This is based on a Bayesian formulation of ridge regression that we prove to have a unimodal posterior for large enough n, allowing for both the optimal \lambda and the regression coefficients to be jointly learned within an iterative expectation maximization (EM) procedure. Importantly, we show that by utilizing an appropriate preprocessing step, a single iteration of the main EM loop can be implemented in O(\min(n, p)) operations, for input data with n rows and p columns.


Cross-validation Confidence Intervals for Test Error

Neural Information Processing Systems

This work develops central limit theorems for cross-validation and consistent estimators of the asymptotic variance under weak stability conditions on the learning algorithm. Together, these results provide practical, asymptotically-exact confidence intervals for k-fold test error and valid, powerful hypothesis tests of whether one learning algorithm has smaller k-fold test error than another. These results are also the first of their kind for the popular choice of leave-one-out cross-validation. In our experiments with diverse learning algorithms, the resulting intervals and tests outperform the most popular alternative methods from the literature.


SOAK: Same/Other/All K-fold cross-validation for estimating similarity of patterns in data subsets

Hocking, Toby Dylan, Thibault, Gabrielle, Bodine, Cameron Scott, Arellano, Paul Nelson, Shenkin, Alexander F, Lindly, Olivia Jasmine

arXiv.org Machine Learning

In many real-world applications of machine learning, we are interested to know if it is possible to train on the data that we have gathered so far, and obtain accurate predictions on a new test data subset that is qualitatively different in some respect (time period, geographic region, etc). Another question is whether data subsets are similar enough so that it is beneficial to combine subsets during model training. We propose SOAK, Same/Other/All K-fold cross-validation, a new method which can be used to answer both questions. SOAK systematically compares models which are trained on different subsets of data, and then used for prediction on a fixed test subset, to estimate the similarity of learnable/predictable patterns in data subsets. We show results of using SOAK on six new real data sets (with geographic/temporal subsets, to check if predictions are accurate on new subsets), 3 image pair data sets (subsets are different image types, to check that we get smaller prediction error on similar images), and 11 benchmark data sets with predefined train/test splits (to check similarity of predefined splits).