79 citations · 79 across the 2 of their papers we have counts for
2 papers
cs.LG2024
Active Learning of Molecular Data for Task-Specific Objectives
Kunal Ghosh, Milica Todorović, Aki Vehtari +1
Active learning (AL) has shown promise for being a particularly data-efficient machine learning approach. Yet, its performance depends on the application and it is not clear when A…
physics.chem-ph2018★ 79 cited
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…