Zero Shot Molecular Generation via Similarity Kernels

2 code implementations • 13 Feb 2024 • Rokas Elijošius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, Gábor Csányi

Using insights from the trained model, we present Similarity-based Molecular Generation (SiMGen), a new method for zero shot molecular generation.