Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
Source: Hoogeboom, Satorras, Vignac, and Welling. Input: a graph (N,E) with N nodes and E edges Node features often have two parts: z=[x,h] where x ∈ R³ are 3D coordinates and h ∈ R^d are categorical features like atom types (Optional) Edge features are bond types Output: a graph (N,E) with nodes,