ControlMol: Adding Substruture Control To Molecule Diffusion Models

arXiv:2405.06659v1 Announce Type: cross
Abstract: Designing new molecules is an important task in the field of pharmaceuticals. Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. In this paper, we present ControlMol, which adds sub-structure control to molecule generation with diffusion models. Unlike previous methods which view this task as inpainting or conditional generation, we adopt the idea …

abstract arxiv computer control cs.ai cs.lg design designing diffusion diffusion models drug design function molecules paper pharmaceuticals physics.chem-ph q-bio.bm space type vast