Dataset Card for MUTAG Table of Contents Table of Contents Dataset Description Dataset Summary Supported Tasks and Leaderboards External Use PyGeometric Dataset Structure Data Properties Data Fields Data Splits Additional Information Licensing Information Citation Information Contributions Dataset Description Homepage Repository: : Paper: : Structure activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity (see citation) Leaderboard: : Papers with code leaderboard Dataset Summary The MUTAG dataset is 'a collection of nitroaromatic compounds and the goal is to predict their mutagenicity on Salmonella typhimurium'. Supported Tasks and Leaderboards MUTAG should be used for molecular property prediction (aiming to predict whether molecules have a mutagenic effect on a given bacterium or not), a binary classification task. The score used is accuracy, using a 10 fold cross validation. External Use PyGeometric To load in PyGeometric, do the following: Dataset Structure Data Properties property value scale small graphs 187 average nodes 18.03 average edges 39.80 Data Fields Each row of a given file is a g…
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