Song Eun Kim

Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation

We present Symphony, an $E(3)$ equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D…