69 citations · 69 across the 1 of their papers we have counts for
2 papers
cs.LG2023
Are VAEs Bad at Reconstructing Molecular Graphs?
Hagen Muenkler, Hubert Misztela, Michal Pikusa +3
Many contemporary generative models of molecules are variational auto-encoders of molecular graphs. One term in their training loss pertains to reconstructing the input, yet recons…
cs.NE2017★ 69 cited
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan +1
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neur…