All Competitors

Diffusion model that generates 3D small molecules conditioned on protein pockets and partial fragments encoded as continuous spatial density maps.

Guided discrete diffusion model for antibody lead optimization, conditioning sequence design on the seed binder's CDR canonical backbone conformation.

Structure-based 3D molecule generation with one diffusion backbone for fragment growing, linker design, scaffold hopping, and side-chain decoration.

De novo small molecule generation that assembles drug-like graphs atom by atom, pretrained on cheap property proxies and finetuned per objective.

Structure-based molecular generation guided by imputed ligand electron density, assembling drug-like compounds into a pocket fragment by fragment.