GraphXForm: graph transformer for computer-aided molecular design
Jonathan Pirnay, Jan G. Rittig, Alexander Wolf, Martin Grohe, Jakob Burger, Alexander Mitsos, Dominik G. Grimm · Digital Discovery · 2025
GraphXForm is a graph transformer that iteratively builds molecules by adding atoms and bonds. A pretrained model is quickly fine-tuned for downstream tasks while respecting structural constraints, making it powerful for drug and solvent design.