Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition
The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical misalignment between their mathematical formulation and the physical reality of molecules. Existing approaches predominantly treat molecules as unstructured point clouds in Cartesian space, overlooking the intrinsic hierarchical mechanics where bond lengths and bond angles are relatively stiff, whereas torsion angles constitute the dominant flexible degrees of freedom. This lack of manifold awareness forces models to relearn fundamental geometric constraints fr...
| Authors | Yunqing Liu, Yi Zhou, Wenqi Fan |
|---|---|
| Primary category | cs.LG |
| Published | 25 May 2026 |
| Last updated at source | 25 May 2026 |
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