New metrics for de novo designed molecules

Recently there are lots of articles about de novo design of molecules using deep learning. And each article use own metrics for generated molecules. Mainly used metrics is percentage of valid molecules, distribution of phys-chem prop and molecular diversity based on fingerprint. Following article describes new method for generative models for molecules. https://arxiv.org/abs/1803.09518 The authorsContinue reading “New metrics for de novo designed molecules”