Field-based Molecule Generation
Alexandru Dumitrescu Dani Korpela Markus Heinonen Yogesh Verma Valerii Iakovlev Vikas Garg Harri Lähdesmäki
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 pairs, leading them invariant to the molecular R and S
configurations, while our field-based generative model captures this property.