Equivariant score-based generative diffusion framework for 3d molecules

HIGHLIGHTS

• What: The authors propose a novel E(3)-equivariant score-based diffusion framework for 3D molecular generation, by introducing a diffusion process for 3D geometric structure though stochastic differential equations (SDEs), to overcome the limitations of unified Gaussian diffusion methods. The authors demonstrate the excellent performance of the proposed method EMDS in comparison with several state-of-the-art methods for 3D molecular generation. Specifically, the authors propose a novel method of 3D geometric structure diffusion via SDEs, enabling the transformation of molecules into normal noise and vice versa. The authors propose a new E(3)-equivariant . . .
  

   

  

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