Scalable Meta-Learning for Bayesian Optimization

Bayesian optimization has become a standard technique for hyperparameter optimization, including data-intensive models such as deep neural networks that may take days or weeks to train. We consider the setting where previous optimization runs are available, and we wish to use their results to warm-start a new optimization run. We develop an ensemble model that can incorporate the results of past optimization runs, while avoiding the poor scaling that comes with putting all results into a single Gaussian process model. The ensemble combines models from past runs according to estimates of their generalization performance on the current optimization. Results from a large collection of hyperparameter optimization benchmark problems and from optimization of a production computer vision platform at Facebook show that the ensemble can substantially reduce the time it takes to obtain near-optimal configurations, and is useful for warm-starting expensive searches or running quick re-optimizations

PFNs Are Flexible Models for Real-World Bayesian Optimization

In this paper, we use Prior-data Fitted Networks (PFNs) as a flexible surrogate for Bayesian Optimization (BO). PFNs are neural processes that are trained to approximate the posterior predictive distribution (PPD) for any prior distribution that can be efficiently sampled from. We describe how this flexibility can be exploited for surrogate modeling in BO. We use PFNs to mimic a naive Gaussian process (GP), an advanced GP, and a Bayesian Neural Network (BNN). In addition, we show how to incorporate further information into the prior, such as allowing hints about the position of optima (user priors), ignoring irrelevant dimensions, and performing non-myopic BO by learning the acquisition function. The flexibility underlying these extensions opens up vast possibilities for using PFNs for BO. We demonstrate the usefulness of PFNs for BO in a large-scale evaluation on artificial GP samples and three different hyperparameter optimization testbeds: HPO-B, Bayesmark, and PD1. We publish code alongside trained models at http://github.com/automl/PFNs4BO.Comment: Accepted at ICML 202

Improving generalisation of AutoML systems with dynamic fitness evaluations

A common problem machine learning developers are faced with is overfitting, that is, fitting a pipeline too closely to the training data that the performance degrades for unseen data. Automated machine learning aims to free (or at least ease) the developer from the burden of pipeline creation, but this overfitting problem can persist. In fact, this can become more of a problem as we look to iteratively optimise the performance of an internal cross-validation (most often \textit{k}-fold). While this internal cross-validation hopes to reduce this overfitting, we show we can still risk overfitting to the particular folds used. In this work, we aim to remedy this problem by introducing dynamic fitness evaluations which approximate repeated \textit{k}-fold cross-validation, at little extra cost over single \textit{k}-fold, and far lower cost than typical repeated \textit{k}-fold. The results show that when time equated, the proposed fitness function results in significant improvement over the current state-of-the-art baseline method which uses an internal single \textit{k}-fold. Furthermore, the proposed extension is very simple to implement on top of existing evolutionary computation methods, and can provide essentially a free boost in generalisation/testing performance.Comment: 19 pages, 4 figure

Auto-Sklearn 2.0: Hands-free AutoML via Meta-Learning

Automated Machine Learning (AutoML) supports practitioners and researchers with the tedious task of designing machine learning pipelines and has recently achieved substantial success. In this paper, we introduce new AutoML approaches motivated by our winning submission to the second ChaLearn AutoML challenge. We develop PoSH Auto-sklearn, which enables AutoML systems to work well on large datasets under rigid time limits by using a new, simple and meta-feature-free meta-learning technique and by employing a successful bandit strategy for budget allocation. However, PoSH Auto-sklearn introduces even more ways of running AutoML and might make it harder for users to set it up correctly. Therefore, we also go one step further and study the design space of AutoML itself, proposing a solution towards truly hands-free AutoML. Together, these changes give rise to the next generation of our AutoML system, Auto-sklearn 2.0. We verify the improvements by these additions in an extensive experimental study on 39 AutoML benchmark datasets. We conclude the paper by comparing to other popular AutoML frameworks and Auto-sklearn 1.0, reducing the relative error by up to a factor of 4.5, and yielding a performance in 10 minutes that is substantially better than what Auto-sklearn 1.0 achieves within an hour

Auto-Sklearn 2.0: The Next Generation

Automated Machine Learning, which supports practitioners and researchers with the tedious task of manually designing machine learning pipelines, has recently achieved substantial success. In this paper we introduce new Automated Machine Learning (AutoML) techniques motivated by our winning submission to the second ChaLearn AutoML challenge, PoSH Auto-sklearn. For this, we extend Auto-sklearn with a new, simpler meta-learning technique, improve its way of handling iterative algorithms and enhance it with a successful bandit strategy for budget allocation. Furthermore, we go one step further and study the design space of AutoML itself and propose a solution towards truly hand-free AutoML. Together, these changes give rise to the next generation of our AutoML system, Auto-sklearn (2.0). We verify the improvement by these additions in a large experimental study on 39 AutoML benchmark datasets and conclude the paper by comparing to Auto-sklearn (1.0), reducing the regret by up to a factor of five

OpenML Benchmarking Suites

Machine learning research depends on objectively interpretable, comparable, and reproducible algorithm benchmarks. Therefore, we advocate the use of curated, comprehensive suites of machine learning tasks to standardize the setup, execution, and reporting of benchmarks. We enable this through software tools that help to create and leverage these benchmarking suites. These are seamlessly integrated into the OpenML platform, and accessible through interfaces in Python, Java, and R. OpenML benchmarking suites are (a) easy to use through standardized data formats, APIs, and client libraries; (b) machine-readable, with extensive meta-information on the included datasets; and (c) allow benchmarks to be shared and reused in future studies. We also present a first, carefully curated and practical benchmarking suite for classification: the OpenML Curated Classification benchmarking suite 2018 (OpenML-CC18)

Mind the Gap: Measuring Generalization Performance Across Multiple Objectives

Modern machine learning models are often constructed taking into account multiple objectives, e.g., minimizing inference time while also maximizing accuracy. Multi-objective hyperparameter optimization (MHPO) algorithms return such candidate models, and the approximation of the Pareto front is used to assess their performance. In practice, we also want to measure generalization when moving from the validation to the test set. However, some of the models might no longer be Pareto-optimal which makes it unclear how to quantify the performance of the MHPO method when evaluated on the test set. To resolve this, we provide a novel evaluation protocol that allows measuring the generalization performance of MHPO methods and studying its capabilities for comparing two optimization experiments

Aryltriazene photopolymer thin films as sacrificial release layers for laser-assisted forward transfer systems: study of photoablative decomposition and transfer behavior

Thin films of a tailor-made photodecomposible aryltriazene polymer were applied in a modified laser-induced forward transfer (LIFT) process as sacrificial release layers. The photopolymer film acts as an intermediate energy-absorbing dynamic release layer (DRL) that decomposes efficiently into small volatile fragments upon UV laser irradiation. A fast-expanding pressure jet is generated which is used to propel an overlying transfer material from the source target onto a receiver. This DRL-assisted laser direct-write process allows the precise deposition of intact material pixels with micrometer resolution and by single laser pulses. Triazene-based photopolymer DRL donor systems were studied to derive optimum conditions for film thickness and laser fluences necessary for a defined transfer process at the emission wavelength of a XeCl excimer laser (308nm). Photoablation, surface detachment, delamination and transfer behavior of aryltriazene polymer films with a thickness from 25nm to ∼400nm were investigated in order to improve the process control parameters for the fabrication of functional thin-film devices of microdeposited heat- and UV-sensitive material