To construct each task, we selected all NPs annotated with the desired property as the positive class and a random sample of NPs from CMNPD as the negative class, enforcing a minimum dataset size of 1000 compounds (Table ). One exception to our curation protocol was the cytotoxicity dataset, which had a substantially larger number of annotated compounds. For that dataset, we constructed the negative class by sampling from CMPND an equal number of NPs as the cytotoxic compounds, thus yielding a balanced classification dataset.