Gordon Research Conference on Computational Chemistry

Generative Machine Learning for Transition Metal Complexes 

In this invited talk, David gave an overview of the research activities done at the Centre in relation to generative AI methods applied to transition metal complexes, including quantum-informed deep graph models, genetic algorithms for directional multiobjective optimization, and variational autoencoders based on junction-tree representations for unconditional and conditional tasks, by Hylleraas members Hannes Kneiding and Trond Linjordet, in collaboration with Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo de Bin, Magnus Strandgaard, Arron Burnage, and Ainara Nova.

Date and place of the presentation: July 23 2024, University of Southern Maine, Portland, USA.

Web page: https://www.grc.org/computational-chemistry-conference/2024/