Machine Learning, Molecular Design, AI, Transformers, Variational Autoencoder.
and 58,315 unique BRICS fragments. As recommended by authors of MOSES paper, the dataset is splitter into three nonintersecting parts: train (1, 584, 664 molecules), test (176, 075 molecules) and scaffold test (176, 226 molecules). The scaffold test set has all molecules containing a Bemis-Murcko