OctMole: Multiscale 3D Molecular Generation with Hierarchical Spatial Flows

A 3D molecule generative model jointly conducted by researchers from Peking University and BAAI; the paper is available here, and the code is availiable here.

OctMole is a two-stage generative model for 3D molecules. The first stage generates a sparse hierarchical occupancy octree. The second stage predicts an atom type and a continuous within-cell coordinate for every occupied leaf.

Pretrained checkpoints for QM9 and GEOM-DRUG are available here.

Dataset	Occupancy model (Stage 1)	Atom model (Stage 2)
QM9	qm9-stage1.pth	qm9-stage2.pth
GEOM-DRUG	drug-stage1.pth	drug-stage2.pth