Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation

arXiv:2401.02683v2 Announce Type: replace
Abstract: Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow connections to multiple atoms through single bonds, solely using pair-wise distance to model molecule geometries is insufficient. Therefore, the first one involves proposing an effective neural network as the denoising kernel that is capable to capture complex multi-body interatomic relationships and learn high-quality …

abstract arxiv bonds challenges cs.ai cs.lg denoising diffusion diffusion model diffusion models face generative major molecules multiple q-bio.bm research through type wise