Considerable improvements in artificial intelligence (AI) research through the introduction of deep neural networks promises to transform society and the way research is conducted . However, in most areas of molecular informatics, the amount of training data available is insufficient for the use of today's most powerful deep neural network architectures, which demonstrate superior performance only by training with large amounts of data . In addition, a thorough assessment of a model's true predictive performance in practice is a rare exception (e.g. the Critical Assessment of Protein Structure Prediction (CASP) ).