Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition 事件

Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition arXiv:2605.25577v1 Announce Type: cross Abstract: 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 tre