NCI1

The NCI1 dataset comes from the cheminformatics domain, where each input graph is used as representation of a chemical compound: each vertex stands for an atom of the molecule, and edges between vertices represent bonds between atoms. This dataset is relative to anti-cancer screens where the chemicals are assessed as positive or negative to cell lung cancer. Each vertex has an input label representing the corresponding atom type, encoded by a one-hot-encoding scheme into a vector of 0/1 elements.

Source: Ring Reservoir Neural Networks for Graphs