Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
Regina Barzilay, Tommi Jaakkola. Torsional Diffusion for Molecular Conformer Generation. NeurIPS 2022. GitHub While GeoDiff diffuses 3D coordinates of atoms in the Euclidean space, Torsional Diffusion proposes a neat way to perturb torsion angles in freely rotatable bonds of molecules. Since the