tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes. - David Balcells; Bastian Bjerkem Skjelstad (J. Chem. Inf. Model., 2020)

AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning. - Lucía Morán-González; Jørn Eirik Betten; Hannes Kneiding; David Balcells (J. Chem. Inf. Model., 2024)

Directional multiobjective optimization of metal complexes at the billion-system scale. - Hannes Kneiding; Ainara Nova; David Balcells (Nat. Comput. Sci., 2024)

SMILES all around: structure to SMILES conversion for transition metal complexes. - Maria H. Rasmussen; Magnus Strandgaard; Julius Seumer; Laura K. Hemmingsen; Angelo Frei; David Balcells; Jan H. Jensen (J. Cheminformatics, 2025)