Fast prediction of distances between synthetic routes with deep learning
Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum · Machine Learning Science and Technology · 2022
Abstract We expand the recent work on clustering of synthetic routes and train a deep learning model to predict the distances between arbitrary routes. The model is based on a long short-term memory representation of a synthetic route and is trained as a twin network to reproduce the tree edit distance (TED) between two routes. The machine learning approach is approximately two orders of magnitude faster than the TED approach and enables clustering many more routes from a retrosynthesis route prediction. The clusters have a high degree of similarity to the clusters given by the TED-based approach and are accordingly intuitive and explainable. We provide the developed model as open-source.