David Balcells

According to our database, David Balcells authored at least 8 papers between 2020 and 2026.

Collaborative distances:

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

2026

Inverse Design of Inorganic Compounds with Generative AI.

Hannes Kneiding, Lucía Morán-González, Nishamol Kuriakose, Ainara Nova, David Balcells

CoRR, April, 2026

Perspective: Towards sustainable exploration of chemical spaces with machine learning.

Leonardo Medrano Sandonas, David Balcells, Anton Bochkarev, Jacqueline M. Cole, Volker L. Deringer, Werner Dobrautz, Adrian Ehrenhofer, Thorben Frank, Pascal Friederich, Rico Friedrich, Janine George, Luca Ghiringhelli, Alejandra Hinostroza Caldas, Veronika Jurásková, Hannes Kneiding, Yury Lysogorskiy, Johannes T. Margraf, Hanna Türk, O. Anatole von Lilienfeld, Milica Todorovic, Alexandre Tkatchenko, Mariana Rossi, Gianaurelio Cuniberti

CoRR, April, 2026

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

Diving deep into zeolite space.

David Balcells

Nat. Comput. Sci., August, 2025

tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes.

Hannes Kneiding, David Balcells

J. Chem. Inf. Model., 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