In plain words: A generative model unchanged by rotations or shifts of 3D points: it turns a graph network that predicts particle motion into a reversible transformation. It beat other models on particle and molecule data, and is the first to generate atom types and 3D positions together.
Abstract · E(n) Equivariant Normalizing Flows
This paper introduces a generative model equivariant to Euclidean symmetries: E(n) Equivariant Normalizing Flows (E-NFs). To construct E-NFs, we take the discriminative E(n) graph neural networks and integrate them as a differential equation to obtain an invertible equivariant function: a continuous-time normalizing flow. We demonstrate that E-NFs considerably outperform baselines and existing methods from the literature on particle systems such as DW4 and LJ13, and on molecules from QM9 in terms of log-likelihood. To the best of our knowledge, this is the first flow that jointly generates molecule features and positions in 3D.
Victor Garcia Satorras, Emiel Hoogeboom, Fabian B. Fuchs, Ingmar Posner, Max Welling
arXiv:2105.09016 · cs.LG, physics.chem-ph, stat.ML · submitted May 19, 2021 · updated Jan 14, 2022
abstract · pdf · html · Accepted at Neural Information Processing Systems (NeurIPS 2021)