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5 results in Authors: Hannes Kneiding

Theoretical and Computational Chemistry

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

Version 2 posted 09 November 2022

1,095

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Theoretical and Computational Chemistry

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 2 posted 02 September 2024

564

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Theoretical and Computational Chemistry

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Hannes Kneiding, David Balcells

Version 1 posted 12 March 2024

460

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Theoretical and Computational Chemistry

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

907

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2

Citations

Theoretical and Computational Chemistry

Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes

Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron Burnage, Ainara Nova, Jan Halborg Jensen, David Balcells

Version 1 posted 29 May 2024

248

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1

Citations