Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
can be alpha-carbon residues or full atoms, one-hot encoding of residues — ESM2 could be used here in future), so diffusion is performed over the 3D coordinates ensuring equivariance. DiffSBDD. Source: Schneuing, Du, et al. DiffLinker: Diffusion for Generating Molecular Linkers Ilya Igashov, Hannes