Om-Diff: Inverse-Design of Organometallic Catalysts With Guided Equivariant Denoising Diffusion
François Cornet,
Bardi Benediktsson,
Bjarke Hastrup
et al.
Abstract:Organometallic complexes are ubiquitous in homogeneous catalysis and other technological applications. Optimization of such complexes for specific applications is challenging due to the large variety of possible metal-ligand combinations and ligand-ligand interactions. Here we present OM-Diff, an inverse design framework based on a diffusion generative model for in-silico design of such complexes from scratch. Given the importance of the spatial structure of a catalyst, the model directly operates on all-atom … Show more
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