Mutagenesis-Bonds Data Set

Description

The problem consists of predicting the mutagenicity of the molecules, that is, determining whether a molecule is mutagenic or non-mutagenic. The dataset for mutagenesis consists of 188 molecules, of which 125 are mutagenic (active) and 63 are non-mutagenic (inactive). From a MIL perspective different transformations are considered, concretely, mutagenesis-bonds representas all atom-bond tuples of a compound molecules as a bag.

Dataset

The original data set is partitioned using 10-fold cross-validation procedure five times. Thus, five different partitions of 10-fold cross validation are available