OM-Diff: Inverse-design of organometallic catalysts with guided equivariant denoising diffusion

Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00099D, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya Bhowmik
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…
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