Our data consisted of polymorphs (samples that belong to more than one class at the same time), which were included in the training, validation, and test set. As expected, the polymorphs were the samples causing most of the errors and attributing the highest to misclassification. A light gray background shade on Figure and Figure indicate the polymorphs samples. To test the predictions, first an ML model for 1:3 stoichiometry compounds was created to screen for potential compounds that were not previously reported. Among the promising systems, U-Cd system was selected, given that it consists of the elements that rarely are explored within a systematic or exploratory search. The UCd3 compound has never been reported before. However, according to our initial screening, it was highlighted as the potential composition for a novel compound. In the model that suggests the most probable structure type, the prediction was confidently pointing towards the Cu3Au-type structure, the most common intermetallic 1:3 structure type.