OctMole: Multiscale 3D Molecular Generation with Hierarchical Spatial Flows
Generating accurate 3D molecules requires jointly determining a variable number of atoms, their identities, and geometry across spatial scales: global shape emerges coarsely, whereas chemical bonds demand fine local precision. Existing atom-based diffusion and flow models operate largely at a single scale, while dense spatial fields become costly at high resolution. We introduce OctMole, a multiscale octree flow framework for 3D molecular generation. A hierarchical occupancy flow progressively resolves sparse molecular support from coarse to fine, and a joint atom flow assigns atom types and continuous in-cell offsets to occupied leaves. This decomposition combines efficient global struct...
| Authors | Yu-Tong Jin, Yi-Yang Tian, Qiwei Ye et al. |
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| Primary category | cs.LG |
| Published | 12 October 2026 |
| Last updated at source | 12 October 2026 |
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