Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials.
Ranked #9 on Single-step retrosynthesis on USPTO-50k
Algorithms that constrain the learned policy towards the given dataset perform well for datasets with high TQ or SACo.
Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials.
1 code implementation • 25 Mar 2020 • Markus Hofmarcher, Andreas Mayr, Elisabeth Rumetshofer, Peter Ruch, Philipp Renz, Johannes Schimunek, Philipp Seidl, Andreu Vall, Michael Widrich, Sepp Hochreiter, Günter Klambauer
Due to the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there is an urgent need for novel therapies and drugs.
We propose a novel distance measure between two sets of molecules, called Fr\'echet ChemNet distance (FCD), that can be used as an evaluation metric for generative models.