MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation. (arXiv:2305.07508v1 [q-bio.BM])

Deep generative models have recently achieved superior performance in 3D
molecule generation. Most of them first generate atoms and then add chemical
bonds based on the generated atoms in a post-processing manner. However, there
might be no corresponding bond solution for the temporally generated atoms as
their locations are generated without considering potential bonds. We define
this problem as the atom-bond inconsistency problem and claim it is the main
reason for current approaches to generating unrealistic 3D molecules. To
overcome …

arxiv bio deep generative models diffusion generated generative generative models performance processing solution