249 citations · 359 across the 9 of their papers we have counts for
3 papers · 1 filter
The entropic origin of the enhancement of liquid diffusion at the confining wall
Lorenzo Agosta, Mikhail Dzugutov, Wim Briels +1
We report a molecular dynamics simulation investigating the dynamics of a simple liquid in the proximity to a non-interacting smooth confining wall. A strong enhancement of the liq…
Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
Stefan Heinen, Danish Khan, Guido Falk von Rudorff +7
For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Corre…
Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design
Konstantin Karandashev, Jan Weinreich, Stefan Heinen +4
Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast…