Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
number of such rotatable bonds is always much smaller than the number of atoms (on average in GEOM-DRUGS, 44 atoms vs 8 torsion angles per molecule), generation can potentially be much faster. The tricky part is that torsion angles do not form a Euclidean space, but rather a hypertorus (a donut 🍩),