Field-based Molecule Generation

arXiv:2402.15864v1 Announce Type: new
Abstract: This work introduces FMG, a field-based model for drug-like molecule generation. We show how the flexibility of this method provides crucial advantages over the prevalent, point-cloud based methods, and achieves competitive molecular stability generation. We tackle optical isomerism (enantiomers), a previously omitted molecular property that is crucial for drug safety and effectiveness, and thus account for all molecular geometry aspects. We demonstrate how previous methods are invariant to a group of transformations that includes enantiomer …

abstract advantages arxiv cloud cs.lg flexibility optical physics.chem-ph point-cloud property q-bio.bm safety show stability type work