Search

Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,643

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Downloads

Theoretical and Computational Chemistry

Review

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Hannes Kneiding, David Balcells

Version 1 posted 12 March 2024

460

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

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

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

David Balcells, Bastian Bjerkem Skjelstad

Version 1 posted 31 August 2020

673

Downloads

Theoretical and Computational Chemistry

Working Paper

Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, Rh)

Bastian Skjelstad, Trygve Helgaker, Satoshi Maeda, David Balcells

Version 1 posted 04 July 2022

241

Downloads

Refine Search

8 results in David Balcells in Authors: David Balcells

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Deep Learning Metal Complex Properties with Natural Quantum Graphs

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

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

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

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

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, Rh)

8 results in Authors: David Balcells