A novel molecule generative model of VAE combined with Transformer

arXiv:2402.11950v1 Announce Type: cross
Abstract: Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and performance mismatch of them. This study proposes a model that combines these two models through structural and parameter optimization in handling diverse molecules. The proposed model shows comparable performance to existing models in generating molecules, and showed by far …

abstract arxiv combination cs.lg deep learning discovery drug discovery generative novel performance physics.chem-ph q-bio.bm study them transformer type vae