We extracted our data set from the Therapeutic Data Commons (TDC) database, a benchmark resource for molecular machine learning. TDC includes data sets for tasks such as small-molecule activity and property prediction, protein-protein interaction prediction, molecular generation, and more. The data sets are organized into three categories: singleinstance prediction, multi-instance prediction, and generation. In this study, we used the single-instance prediction data sets, specifically focusing on ADMET prediction tasks (which provide data on the absorption, distribution, metabolism, excretion, and toxicity of small molecules) and the bioactivity prediction tasks.