no code implementations • 27 May 2024 • Najwa Laabid, Severi Rissanen, Markus Heinonen, Arno Solin, Vikas Garg
Retrosynthesis, the task of identifying precursors for a given molecule, can be naturally framed as a conditional graph generation task.
no code implementations • 9 Mar 2022 • Trung Ngo, Najwa Laabid, Ville Hautamäki, Merja Heinäniemi
Paradoxically, a Variational Autoencoder (VAE) could be pushed in two opposite directions, utilizing powerful decoder model for generating realistic images but collapsing the learned representation, or increasing regularization coefficient for disentangling representation but ultimately generating blurry examples.