OM-Diff: inverse-design of organometallic catalysts with guided equivariant denoising diffusion
François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya Bhowmik
Abstract
This work presents OM-Diff, an inverse-design framework based on a diffusion generative model for in silico design of organometallic complexes.
Topics & Concepts
InverseDiffusionEquivariant mapGenerative grammarCatalysisMathematicsChemistryComputer sciencePure mathematicsPhysicsOrganic chemistryThermodynamicsArtificial intelligenceGeometryX-ray Diffraction in CrystallographyChemical Synthesis and AnalysisMachine Learning in Materials Science