Kneiding, Hannes

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