David Balcells

According to our database, David Balcells authored at least 4 papers between 2020 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2025

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, December, 2025

2024

Directional multiobjective optimization of metal complexes at the billion-system scale.

Hannes Kneiding, Ainara Nova, David Balcells

Nat. Comput. Sci., April, 2024

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

2020

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

David Balcells, Bastian Bjerkem Skjelstad

J. Chem. Inf. Model., 2020