Congbao Kang

ScrambleBench: a workflow for comparative assessment of structure-based de novo generative models.

ScrambleBench provides a holistic medicinal chemistry-oriented framework that identifies methodological strengths, limitations, and opportunities for future model development and highlights the importance of evaluating chemical diversity explicitly and using the recently proposed metrics such as Hamiltonian Diversity (HamDiv) which assess both quantity and dissimilarity of a molecular set.