Machine Learning, Molecular Design, AI, Transformers, Variational Autoencoder.
(MOSES): A Benchmarking Platform for Molecular Generation Models”. The dataset contains 1,936,963 molecules with molecular weight in the range from 250 to 350 Daltons, a number of rotatable bonds not greater than 7, and XlogP not greater than 3.5. It contains 448,854 unique Bemis-Murcko scaffolds