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 a
Record details
Published: 25 May 2026
Source: arXiv
Category: Research
Topics: Safety & alignment · Healthcare · Biotech
Retrieved: 14 July 2026
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ethics.ai (25 May 2026), “Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition,” evidence record 3746, https://ethics.ai/record/3746 (originally published by arXiv).
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