37 citations · 88 across the 9 of their papers we have counts for
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cs.LG2023★ 37 cited
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu +5
Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue t…
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…