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A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes.

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第一作者： Magnus,Strandgaard

第一单位： Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, Oslo 0315, Norway.;Department of Chemistry, University of Copenhagen, Copenhagen 2100, Denmark.

作者： Magnus,Strandgaard ^[1] ; Trond,Linjordet ^[2] ; Hannes,Kneiding ^[2] ; Arron L,Burnage ^[2] ; Ainara,Nova ^[3] ; Jan Halborg,Jensen ^[4] ; David,Balcells ^[2]

作者单位： Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, Oslo 0315, Norway.;Department of Chemistry, University of Copenhagen, Copenhagen 2100, Denmark. ^[1] Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, Oslo 0315, Norway. ^[2] Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, Oslo 0315, Norway.;Centre for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo, Oslo N-0315, Norway. ^[3] Department of Chemistry, University of Copenhagen, Copenhagen 2100, Denmark. ^[4]

关键词 SMILES conditional generation density functional theory inverse design metal ligand tmQM data sets transition metal complex variational autoencoder

DOI 10.1021/jacsau.5c00242

PMID 40443902

发布时间 2025-05-30

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JACS Au

2025年5卷5期

2294-2308页

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A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes.

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A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes.

JACS Au

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JACS Au

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