Deep learning metal complex properties with natural quantum graphs
Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells
Abstract
Deep graph learning based on electronic structure can contribute to the accelerated discovery of transition metal complexes.
Topics & Concepts
Deep learningComputer scienceArtificial intelligenceQuantumMetalMaterials sciencePhysicsQuantum mechanicsMetallurgyMachine Learning in Materials ScienceComputational Drug Discovery MethodsCO2 Reduction Techniques and Catalysts