Where 𝑻𝑷 and 𝑻𝑵 are true positive and true negative, 𝑭𝑷 and 𝑭𝑵 are false positive and false negative. 𝑵 is a total number of compounds in the entire dataset, 𝑵 𝒔 is a total number of predicted active compounds in the selection set (𝒙), 𝒏 is a total number of true active compounds in the entire dataset, 𝒏 𝒔 is the number of true active compounds in the selection set (𝒙). The top 2% of the ranked compounds for each scoring functions and both graph-level and node-level predictions by DBX2 were calculated to assess EF (EF2).