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Journal of Chemical Information and Modeling
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October 24, 2025
tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes
Hannes Kneiding, David Balcells
Chemical Science
|
September 19, 2024
Augmenting genetic algorithms with machine learning for inverse molecular design
Hannes Kneiding, David Balcells
Nature Computational Science
|
March 30, 2024
Directional multiobjective optimization of metal complexes at the billion-system scale
Hannes Kneiding, Ainara Nova, David Balcells
Journal of Chemical Information and Modeling
|
November 24, 2024
AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning
Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 4) with videos related to
Sort By:
Page
of 1
Journal of Chemical Information and Modeling
|
October 24, 2025
tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes
Hannes Kneiding, David Balcells
Chemical Science
|
September 19, 2024
Augmenting genetic algorithms with machine learning for inverse molecular design
Hannes Kneiding, David Balcells
Nature Computational Science
|
March 30, 2024
Directional multiobjective optimization of metal complexes at the billion-system scale
Hannes Kneiding, Ainara Nova, David Balcells
Journal of Chemical Information and Modeling
|
November 24, 2024
AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning
Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, et al.
Page
of 1