135 citations · 291 across the 10 of their papers we have counts for
3 papers · 1 filter
Predicting Gas-Particle Partitioning Coefficients of Atmospheric Molecules with Machine Learning
Emma Lumiaro, Milica Todorović, Theo Kurten +2
The formation, properties and lifetime of secondary organic aerosols in the atmosphere are largely determined by gas-particle partitioning coefficients of the participating organic…
Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization
Annika Stuke, Patrick Rinke, Milica Todorović
Machine learning methods usually depend on internal parameters -- so called hyperparameters -- that need to be optimized for best performance. Such optimization poses a burden on m…
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke, Milica Todorović, Matthias Rupp +4
Instant machine learning predictions of molecular properties are desirable for materials design, but the predictive power of the methodology is mainly tested on well-known benchmar…