Benchmarking AutoML for regression tasks on small tabular data in materials design
Felix Conrad, Mauritz Mälzer, Michael Schwarzenberger, Hajo Wiemer, Steffen Ihlenfeldt
Abstract
Machine Learning has become more important for materials engineering in the last decade. Globally, automated machine learning (AutoML) is growing in popularity with the increasing demand for data analysis solutions. Yet, it is not frequently used for small tabular data. Comparisons and benchmarks already exist to assess the qualities of AutoML tools in general, but none of them elaborates on the surrounding conditions of materials engineers working with experimental data: small datasets with less than 1000 samples. This benchmark addresses these conditions and draws special attention to the overall competitiveness with manual data analysis. Four representative AutoML frameworks are used to evaluate twelve domain-specific datasets to provide orientation on the promises of AutoML in the field of materials engineering. Performance, robustness and usability are discussed in particular. The results lead to two main conclusions: First, AutoML is highly competitive with manual model optimization, even with little training time. Second, the data sampling for train and test data is of crucial importance for reliable results.