Model Evaluation, Model Selection, and Algorithm Selection in Machine Learning

The correct use of model evaluation, model selection, and algorithm selection techniques is vital in academic machine learning research as well as in many industrial settings. This article reviews different techniques that can be used for each of these three subtasks and discusses the main advantages and disadvantages of each technique with references to theoretical and empirical studies. Further, recommendations are given to encourage best yet feasible practices in research and applications of machine learning. Common methods such as the holdout method for model evaluation and selection are covered, which are not recommended when working with small datasets. Different flavors of the bootstrap technique are introduced for estimating the uncertainty of performance estimates, as an alternative to confidence intervals via normal approximation if bootstrapping is computationally feasible. Common cross-validation techniques such as leave-one-out cross-validation and k-fold cross-validation are reviewed, the bias-variance trade-off for choosing k is discussed, and practical tips for the optimal choice of k are given based on empirical evidence. Different statistical tests for algorithm comparisons are presented, and strategies for dealing with multiple comparisons such as omnibus tests and multiple-comparison corrections are discussed. Finally, alternative methods for algorithm selection, such as the combined F-test 5x2 cross-validation and nested cross-validation, are recommended for comparing machine learning algorithms when datasets are small.Comment: v2: minor typo fixe

Efficient Estimation of Generalization Error and Bias-Variance Components of Ensembles

For many applications, an ensemble of base classifiers is an effective solution. The tuning of its parameters(number of classes, amount of data on which each classifier is to be trained on, etc.) requires G, the generalization error of a given ensemble. The efficient estimation of G is the focus of this paper. The key idea is to approximate the variance of the class scores/probabilities of the base classifiers over the randomness imposed by the training subset by normal/beta distribution at each point x in the input feature space. We estimate the parameters of the distribution using a small set of randomly chosen base classifiers and use those parameters to give efficient estimation schemes for G. We give empirical evidence for the quality of the various estimators. We also demonstrate their usefulness in making design choices such as the number of classifiers in the ensemble and the size of a subset of data used for training that is needed to achieve a certain value of generalization error. Our approach also has great potential for designing distributed ensemble classifiers.Comment: 12 Pages, 4 Figures, 12 Pages, Under Review in SDM 201

PaloBoost: An Overfitting-robust TreeBoost with Out-of-Bag Sample Regularization Techniques

Stochastic Gradient TreeBoost is often found in many winning solutions in public data science challenges. Unfortunately, the best performance requires extensive parameter tuning and can be prone to overfitting. We propose PaloBoost, a Stochastic Gradient TreeBoost model that uses novel regularization techniques to guard against overfitting and is robust to parameter settings. PaloBoost uses the under-utilized out-of-bag samples to perform gradient-aware pruning and estimate adaptive learning rates. Unlike other Stochastic Gradient TreeBoost models that use the out-of-bag samples to estimate test errors, PaloBoost treats the samples as a second batch of training samples to prune the trees and adjust the learning rates. As a result, PaloBoost can dynamically adjust tree depths and learning rates to achieve faster learning at the start and slower learning as the algorithm converges. We illustrate how these regularization techniques can be efficiently implemented and propose a new formula for calculating feature importance to reflect the node coverages and learning rates. Extensive experimental results on seven datasets demonstrate that PaloBoost is robust to overfitting, is less sensitivity to the parameters, and can also effectively identify meaningful features

Penalized Split Criteria for Interpretable Trees

This paper describes techniques for growing classification and regression trees designed to induce visually interpretable trees. This is achieved by penalizing splits that extend the subset of features used in a particular branch of the tree. After a brief motivation, we summarize existing methods and introduce new ones, providing illustrative examples throughout. Using a number of real classification and regression datasets, we find that these procedures can offer more interpretable fits than the CART methodology with very modest increases in out-of-sample loss.Comment: 25 page

A no-regret generalization of hierarchical softmax to extreme multi-label classification

Extreme multi-label classification (XMLC) is a problem of tagging an instance with a small subset of relevant labels chosen from an extremely large pool of possible labels. Large label spaces can be efficiently handled by organizing labels as a tree, like in the hierarchical softmax (HSM) approach commonly used for multi-class problems. In this paper, we investigate probabilistic label trees (PLTs) that have been recently devised for tackling XMLC problems. We show that PLTs are a no-regret multi-label generalization of HSM when precision@k is used as a model evaluation metric. Critically, we prove that pick-one-label heuristic - a reduction technique from multi-label to multi-class that is routinely used along with HSM - is not consistent in general. We also show that our implementation of PLTs, referred to as extremeText (XT), obtains significantly better results than HSM with the pick-one-label heuristic and XML-CNN, a deep network specifically designed for XMLC problems. Moreover, XT is competitive to many state-of-the-art approaches in terms of statistical performance, model size and prediction time which makes it amenable to deploy in an online system.Comment: Accepted at NIPS 201

Convex Formulation of Multiple Instance Learning from Positive and Unlabeled Bags

Multiple instance learning (MIL) is a variation of traditional supervised learning problems where data (referred to as bags) are composed of sub-elements (referred to as instances) and only bag labels are available. MIL has a variety of applications such as content-based image retrieval, text categorization and medical diagnosis. Most of the previous work for MIL assume that the training bags are fully labeled. However, it is often difficult to obtain an enough number of labeled bags in practical situations, while many unlabeled bags are available. A learning framework called PU learning (positive and unlabeled learning) can address this problem. In this paper, we propose a convex PU learning method to solve an MIL problem. We experimentally show that the proposed method achieves better performance with significantly lower computational costs than an existing method for PU-MIL

Predicting the direction of stock market prices using random forest

Predicting trends in stock market prices has been an area of interest for researchers for many years due to its complex and dynamic nature. Intrinsic volatility in stock market across the globe makes the task of prediction challenging. Forecasting and diffusion modeling, although effective can't be the panacea to the diverse range of problems encountered in prediction, short-term or otherwise. Market risk, strongly correlated with forecasting errors, needs to be minimized to ensure minimal risk in investment. The authors propose to minimize forecasting error by treating the forecasting problem as a classification problem, a popular suite of algorithms in Machine learning. In this paper, we propose a novel way to minimize the risk of investment in stock market by predicting the returns of a stock using a class of powerful machine learning algorithms known as ensemble learning. Some of the technical indicators such as Relative Strength Index (RSI), stochastic oscillator etc are used as inputs to train our model. The learning model used is an ensemble of multiple decision trees. The algorithm is shown to outperform existing algo- rithms found in the literature. Out of Bag (OOB) error estimates have been found to be encouraging. Key Words: Random Forest Classifier, stock price forecasting, Exponential smoothing, feature extraction, OOB error and convergence

Towards Automatic Construction of Diverse, High-quality Image Dataset

The availability of labeled image datasets has been shown critical for high-level image understanding, which continuously drives the progress of feature designing and models developing. However, constructing labeled image datasets is laborious and monotonous. To eliminate manual annotation, in this work, we propose a novel image dataset construction framework by employing multiple textual queries. We aim at collecting diverse and accurate images for given queries from the Web. Specifically, we formulate noisy textual queries removing and noisy images filtering as a multi-view and multi-instance learning problem separately. Our proposed approach not only improves the accuracy but also enhances the diversity of the selected images. To verify the effectiveness of our proposed approach, we construct an image dataset with 100 categories. The experiments show significant performance gains by using the generated data of our approach on several tasks, such as image classification, cross-dataset generalization, and object detection. The proposed method also consistently outperforms existing weakly supervised and web-supervised approaches.Comment: Accepted by IEEE Transactions on Knowledge and Data Engineerin

Efficient Training on Very Large Corpora via Gramian Estimation

We study the problem of learning similarity functions over very large corpora using neural network embedding models. These models are typically trained using SGD with sampling of random observed and unobserved pairs, with a number of samples that grows quadratically with the corpus size, making it expensive to scale to very large corpora. We propose new efficient methods to train these models without having to sample unobserved pairs. Inspired by matrix factorization, our approach relies on adding a global quadratic penalty to all pairs of examples and expressing this term as the matrix-inner-product of two generalized Gramians. We show that the gradient of this term can be efficiently computed by maintaining estimates of the Gramians, and develop variance reduction schemes to improve the quality of the estimates. We conduct large-scale experiments that show a significant improvement in training time and generalization quality compared to traditional sampling methods

Effective Representations of Clinical Notes

Clinical notes are a rich source of information about patient state. However, using them to predict clinical events with machine learning models is challenging. They are very high dimensional, sparse and have complex structure. Furthermore, training data is often scarce because it is expensive to obtain reliable labels for many clinical events. These difficulties have traditionally been addressed by manual feature engineering encoding task specific domain knowledge. We explored the use of neural networks and transfer learning to learn representations of clinical notes that are useful for predicting future clinical events of interest, such as all causes mortality, inpatient admissions, and emergency room visits. Our data comprised 2.7 million notes and 115 thousand patients at Stanford Hospital. We used the learned representations, along with commonly used bag of words and topic model representations, as features for predictive models of clinical events. We evaluated the effectiveness of these representations with respect to the performance of the models trained on small datasets. Models using the neural network derived representations performed significantly better than models using the baseline representations with small ($N < 1000$) training datasets. The learned representations offer significant performance gains over commonly used baseline representations for a range of predictive modeling tasks and cohort sizes, offering an effective alternative to task specific feature engineering when plentiful labeled training data is not available