Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
Stärk, Clément Vignac, Victor Garcia Satorras, Pascal Frossard, Max Welling, Michael Bronstein, Bruno Correia. Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design. GitHub DiffLinker is the diffusion model for generating molecular linkers conditioned on 3D fragments. While