All the programming, except noted, was done in Python 3.6 using RDKit version 2018.03 as the chemistry toolkit and PyTorch 0.4.1 as the deep learning library. Stochastic gradient descent was used for training with the ADAM optimizer with parameters 𝛽 = 0.9, 𝛽 2 = 0.999, 𝜖 = 10 8 and a batch size of 128.