OctMole: Multiscale 3D Molecular Generation with Hierarchical Spatial Flows
We introduce OctMole, a multiscale octree flow framework for 3D molecular generation.
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Key points
- 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.
- 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.
- On QM9 and GEOM-DRUG, OctMole achieves strong chemical, distributional, and geometric quality, with particularly clear gains over Uni-3DAR on GEOM-DRUG and substantial efficiency gains over dense 3D generation.
Sources (1)
- [1]OctMole: Multiscale 3D Molecular Generation with Hierarchical Spatial FlowsarXiv (AI, ML, NLP, CV, robotics, multi-agent) · Oct 12, 11:06 AM
We introduce OctMole, a multiscale octree flow framework for 3D molecular generation.
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.
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