Balcells, David

Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex

Friederich, P., dos Passos Gomes, G., De Bin, R., Aspuru-Guzik, A., & Balcells, D. (2020) · Chemical Science

Machine Learning in Materials ScienceOrganometallic Complex Synthesis and Catalysis

Cited by 179

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

Balcells, D., & Skjelstad, B. B. (2020) · Journal of Chemical Information and Modeling

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 143

Deep Learning Metal Complex Properties with Natural Quantum Graphs

Kneiding, H., Lukin, R., Lang, L., Reine, S., Pedersen, T. B., De Bin, R., & Balcells, D. (2022) · Digital Discovery

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 61

Deep learning metal complex properties with natural quantum graphs

Kneiding, H., Lukin, R., Lang, L., Reine, S., Pedersen, T. B., De Bin, R., & Balcells, D. (2023) · Digital Discovery

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 61

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

Morán-González, L., Betten, J. E., Kneiding, H., & Balcells, D. (2024) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 12