SynFlowNet: Towards Molecule Design with Guaranteed Synthesis Pathways

arXiv:2405.01155v1 Announce Type: new
Abstract: Recent breakthroughs in generative modelling have led to a number of works proposing molecular generation models for drug discovery. While these models perform well at capturing drug-like motifs, they are known to often produce synthetically inaccessible molecules. This is because they are trained to compose atoms or fragments in a way that approximates the training distribution, but they are not explicitly aware of the synthesis constraints that come with making molecules in the lab. To …

abstract arxiv cs.lg design discovery drug discovery generative modelling molecules q-bio.bm synthesis type while