Tree-structured Parzen estimator: Understanding its algorithm components and their roles for better empirical performance

Recent advances in many domains require more and more complicated experiment design. Such complicated experiments often have many parameters, which necessitate parameter tuning. Tree-structured Parzen estimator (TPE), a Bayesian optimization method, is widely used in recent parameter tuning frameworks. Despite its popularity, the roles of each control parameter and the algorithm intuition have not been discussed so far. In this tutorial, we will identify the roles of each control parameter and their impacts on hyperparameter optimization using a diverse set of benchmarks. We compare our recommended setting drawn from the ablation study with baseline methods and demonstrate that our recommended setting improves the performance of TPE. Our TPE implementation is available at https://github.com/nabenabe0928/tpe/tree/single-opt

c-TPE: Tree-structured Parzen Estimator with Inequality Constraints for Expensive Hyperparameter Optimization

Hyperparameter optimization (HPO) is crucial for strong performance of deep learning algorithms and real-world applications often impose some constraints, such as memory usage, or latency on top of the performance requirement. In this work, we propose constrained TPE (c-TPE), an extension of the widely-used versatile Bayesian optimization method, tree-structured Parzen estimator (TPE), to handle these constraints. Our proposed extension goes beyond a simple combination of an existing acquisition function and the original TPE, and instead includes modifications that address issues that cause poor performance. We thoroughly analyze these modifications both empirically and theoretically, providing insights into how they effectively overcome these challenges. In the experiments, we demonstrate that c-TPE exhibits the best average rank performance among existing methods with statistical significance on 81 expensive HPO settings.Comment: Accepted to IJCAI 202

CMA – a comprehensive Bioconductor package for supervised classification with high dimensional data

For the last eight years, microarray-based class prediction has been a major topic in statistics, bioinformatics and biomedicine research. Traditional methods often yield unsatisfactory results or may even be inapplicable in the p > n setting where the number of predictors by far exceeds the number of observations, hence the term “ill-posed-problem”. Careful model selection and evaluation satisfying accepted good-practice standards is a very complex task for inexperienced users with limited statistical background or for statisticians without experience in this area. The multiplicity of available methods for class prediction based on high-dimensional data is an additional practical challenge for inexperienced researchers. In this article, we introduce a new Bioconductor package called CMA (standing for “Classification for MicroArrays”) for automatically performing variable selection, parameter tuning, classifier construction, and unbiased evaluation of the constructed classifiers using a large number of usual methods. Without much time and effort, users are provided with an overview of the unbiased accuracy of most top-performing classifiers. Furthermore, the standardized evaluation framework underlying CMA can also be beneficial in statistical research for comparison purposes, for instance if a new classifier has to be compared to existing approaches. CMA is a user-friendly comprehensive package for classifier construction and evaluation implementing most usual approaches. It is freely available from the Bioconductor website at http://bioconductor.org/packages/2.3/bioc/html/CMA.html

CMA – a comprehensive Bioconductor package for supervised classification with high dimensional data

For the last eight years, microarray-based class prediction has been a major topic in statistics, bioinformatics and biomedicine research. Traditional methods often yield unsatisfactory results or may even be inapplicable in the p > n setting where the number of predictors by far exceeds the number of observations, hence the term “ill-posed-problem”. Careful model selection and evaluation satisfying accepted good-practice standards is a very complex task for inexperienced users with limited statistical background or for statisticians without experience in this area. The multiplicity of available methods for class prediction based on high-dimensional data is an additional practical challenge for inexperienced researchers. In this article, we introduce a new Bioconductor package called CMA (standing for “Classification for MicroArrays”) for automatically performing variable selection, parameter tuning, classifier construction, and unbiased evaluation of the constructed classifiers using a large number of usual methods. Without much time and effort, users are provided with an overview of the unbiased accuracy of most top-performing classifiers. Furthermore, the standardized evaluation framework underlying CMA can also be beneficial in statistical research for comparison purposes, for instance if a new classifier has to be compared to existing approaches. CMA is a user-friendly comprehensive package for classifier construction and evaluation implementing most usual approaches. It is freely available from the Bioconductor website at http://bioconductor.org/packages/2.3/bioc/html/CMA.html

Weighted Random Search for CNN Hyperparameter Optimization

Nearly all model algorithms used in machine learning use two different sets of parameters: the training parameters and the meta-parameters (hyperparameters). While the training parameters are learned during the training phase, the values of the hyperparameters have to be specified before learning starts. For a given dataset, we would like to find the optimal combination of hyperparameter values, in a reasonable amount of time. This is a challenging task because of its computational complexity. In previous work, we introduced the Weighted Random Search (WRS) method, a combination of Random Search (RS) and probabilistic greedy heuristic. In the current paper, we compare the WRS method with several state-of-the art hyperparameter optimization methods with respect to Convolutional Neural Network (CNN) hyperparameter optimization. The criterion is the classification accuracy achieved within the same number of tested combinations of hyperparameter values. According to our experiments, the WRS algorithm outperforms the other methods

Accounting for variance and hyperparameter optimization in machine learning benchmarks

La récente révolution de l'apprentissage automatique s'est fortement appuyée sur l'utilisation de bancs de test standardisés. Ces derniers sont au centre de la méthodologie scientifique en apprentissage automatique, fournissant des cibles et mesures indéniables des améliorations des algorithmes d'apprentissage. Ils ne garantissent cependant pas la validité des résultats ce qui implique que certaines conclusions scientifiques sur les avancées en intelligence artificielle peuvent s'avérer erronées. Nous abordons cette question dans cette thèse en soulevant d'abord la problématique (Chapitre 5), que nous étudions ensuite plus en profondeur pour apporter des solutions (Chapitre 6) et finalement developpons un nouvel outil afin d'amélioration la méthodologie des chercheurs (Chapitre 7). Dans le premier article, chapitre 5, nous démontrons la problématique de la reproductibilité pour des bancs de test stables et consensuels, impliquant que ces problèmes sont endémiques aussi à de grands ensembles d'applications en apprentissage automatique possiblement moins stable et moins consensuels. Dans cet article, nous mettons en évidence l'impact important de la stochasticité des bancs de test, et ce même pour les plus stables tels que la classification d'images. Nous soutenons d'après ces résultats que les solutions doivent tenir compte de cette stochasticité pour améliorer la reproductibilité des bancs de test. Dans le deuxième article, chapitre 6, nous étudions les différentes sources de variation typiques aux bancs de test en apprentissage automatique, mesurons l'effet de ces variations sur les méthodes de comparaison d'algorithmes et fournissons des recommandations sur la base de nos résultats. Une contribution importante de ce travail est la mesure de la fiabilité d'estimateurs peu coûteux à calculer mais biaisés servant à estimer la performance moyenne des algorithmes. Tel qu'expliqué dans l'article, un estimateur idéal implique plusieurs exécution d'optimisation d'hyperparamètres ce qui le rend trop coûteux à calculer. La plupart des chercheurs doivent donc recourir à l'alternative biaisée, mais nous ne savions pas jusqu'à présent la magnitude de la dégradation de cet estimateur. Sur la base de nos résultats, nous fournissons des recommandations pour la comparison d'algorithmes sur des bancs de test avec des budgets de calculs limités. Premièrement, les sources de variations devraient être randomisé autant que possible. Deuxièmement, la randomization devrait inclure le partitionnement aléatoire des données pour les ensembles d'entraînement, de validation et de test, qui s'avère être la plus importante des sources de variance. Troisièmement, des tests statistiques tel que la version du Mann-Withney U-test présenté dans notre article devrait être utilisé plutôt que des comparisons sur la simple base de moyennes afin de prendre en considération l'incertitude des mesures de performance. Dans le chapitre 7, nous présentons un cadriciel d'optimisation d'hyperparamètres développé avec principal objectif de favoriser les bonnes pratiques d'optimisation des hyperparamètres. Le cadriciel est conçu de façon à privilégier une interface simple et intuitive adaptée aux habitudes de travail des chercheurs en apprentissage automatique. Il inclut un nouveau système de versionnage d'expériences afin d'aider les chercheurs à organiser leurs itérations expérimentales et tirer profit des résultats antérieurs pour augmenter l'efficacité de l'optimisation des hyperparamètres. L'optimisation des hyperparamètres joue un rôle important dans les bancs de test, les hyperparamètres étant un facteur confondant significatif. Fournir aux chercheurs un instrument afin de bien contrôler ces facteurs confondants est complémentaire aux recommandations pour tenir compte des sources de variation dans le chapitre 6. Nos recommendations et l'outil pour l'optimisation d'hyperparametre offre une base solide pour une méthodologie robuste et fiable.The recent revolution in machine learning has been strongly based on the use of standardized benchmarks. Providing clear target metrics and undeniable measures of improvements of learning algorithms, they are at the center of the scientific methodology in machine learning. They do not ensure validity of results however, therefore some scientific conclusions based on flawed methodology may prove to be wrong. In this thesis we address this question by first raising the issue (Chapter 5), then we study it to find solutions and recommendations (Chapter 6) and build tools to help improve the methodology of researchers (Chapter 7). In first article, Chapter 5, we demonstrate the issue of reproducibility in stable and consensual benchmarks, implying that these issues are endemic to a large ensemble of machine learning applications that are possibly less stable or less consensual. We raise awareness of the important impact of stochasticity even in stable image classification tasks and contend that solutions for reproducible benchmarks should account for this stochasticity. In second article, Chapter 6, we study the different sources of variation that are typical in machine learning benchmarks, measure their effect on comparison methods to benchmark algorithms and provide recommendations based on our results. One important contribution of this work is that we measure the reliability of a cheaper but biased estimator for the average performance of algorithms. As explained in the article, an ideal estimator involving multiple rounds of hyperparameter optimization is too computationally expensive. Most researchers must resort to use the biased alternative, but it has been unknown until now how serious a degradation of the quality of estimation this leads to. Our investigations provides guidelines for benchmarks on practical budgets. First, as many sources of variations as possible should be randomized. Second, the partitioning of data in training, validation and test sets should be randomized as well, since this is the most important source of variation. Finally, statistical tests should be used instead of ad-hoc average comparisons so that the uncertainty of performance estimation can be accounted for when comparing machine learning algorithms. In Chapter 7, we present a framework for hyperparameter optimization that has been developed with the main goal of encouraging best practices for hyperparameter optimization. The framework is designed to favor a simple and intuitive interface adapted to the workflow of machine learning researchers. It includes a new version control system for experiments to help researchers organize their rounds of experimentations and leverage prior results for more efficient hyperparameter optimization. Hyperparameter optimization plays an important role in benchmarking, with the effect of hyperparameters being a serious confounding factor. Providing an instrument for researchers to properly control this confounding factor is complementary to our guidelines to account for sources of variation in Chapter 7. Our recommendations together with our tool for hyperparameter optimization provides a solid basis for a reliable methodology in machine learning benchmarks

Gradient boosting in automatic machine learning: feature selection and hyperparameter optimization

Das Ziel des automatischen maschinellen Lernens (AutoML) ist es, alle Aspekte der Modellwahl in prädiktiver Modellierung zu automatisieren. Diese Arbeit beschäftigt sich mit Gradienten Boosting im Kontext von AutoML mit einem Fokus auf Gradient Tree Boosting und komponentenweisem Boosting. Beide Techniken haben eine gemeinsame Methodik, aber ihre Zielsetzung ist unterschiedlich. Während Gradient Tree Boosting im maschinellen Lernen als leistungsfähiger Vorhersagealgorithmus weit verbreitet ist, wurde komponentenweises Boosting im Rahmen der Modellierung hochdimensionaler Daten entwickelt. Erweiterungen des komponentenweisen Boostings auf multidimensionale Vorhersagefunktionen werden in dieser Arbeit ebenfalls untersucht. Die Herausforderung der Hyperparameteroptimierung wird mit Fokus auf Bayesianische Optimierung und effiziente Stopping-Strategien diskutiert. Ein groß angelegter Benchmark über Hyperparameter verschiedener Lernalgorithmen, zeigt den kritischen Einfluss von Hyperparameter Konfigurationen auf die Qualität der Modelle. Diese Daten können als Grundlage für neue AutoML- und Meta-Lernansätze verwendet werden. Darüber hinaus werden fortgeschrittene Strategien zur Variablenselektion zusammengefasst und eine neue Methode auf Basis von permutierten Variablen vorgestellt. Schließlich wird ein AutoML-Ansatz vorgeschlagen, der auf den Ergebnissen und Best Practices für die Variablenselektion und Hyperparameteroptimierung basiert. Ziel ist es AutoML zu vereinfachen und zu stabilisieren sowie eine hohe Vorhersagegenauigkeit zu gewährleisten. Dieser Ansatz wird mit AutoML-Methoden, die wesentlich komplexere Suchräume und Ensembling Techniken besitzen, verglichen. Vier Softwarepakete für die statistische Programmiersprache R sind Teil dieser Arbeit, die neu entwickelt oder erweitert wurden: mlrMBO: Ein generisches Paket für die Bayesianische Optimierung; autoxgboost: Ein AutoML System, das sich vollständig auf Gradient Tree Boosting fokusiert; compboost: Ein modulares, in C++ geschriebenes Framework für komponentenweises Boosting; gamboostLSS: Ein Framework für komponentenweises Boosting additiver Modelle für Location, Scale und Shape.The goal of automatic machine learning (AutoML) is to automate all aspects of model selection in (supervised) predictive modeling. This thesis deals with gradient boosting techniques in the context of AutoML with a focus on gradient tree boosting and component-wise gradient boosting. Both techniques have a common methodology, but their goal is quite different. While gradient tree boosting is widely used in machine learning as a powerful prediction algorithm, component-wise gradient boosting strength is in feature selection and modeling of high-dimensional data. Extensions of component-wise gradient boosting to multidimensional prediction functions are considered as well. Focusing on Bayesian optimization and efficient early stopping strategies the challenge of hyperparameter optimization for these algorithms is discussed. Difficulty in the optimization of these algorithms is shown by a large scale random search on hyperparameters for machine learning algorithms, that can build the foundation of new AutoML and metalearning approaches. Furthermore, advanced feature selection strategies are summarized and a new method based on shadow features is introduced. Finally, an AutoML approach based on the results and best practices for feature selection and hyperparameter optimization is proposed, with the goal of simplifying and stabilizing AutoML while maintaining high prediction accuracy. This is compared to AutoML approaches using much more complex search spaces and ensembling techniques. Four software packages for the statistical programming language R have been newly developed or extended as a part of this thesis: mlrMBO: A general framework for Bayesian optimization; autoxgboost: An automatic machine learning framework that heavily utilizes gradient tree boosting; compboost: A modular framework for component-wise boosting written in C++; gamboostLSS: A framework for component-wise boosting for generalized additive models for location scale and shape