Konstantin Gubaev

activity

20172024

most citedMachine learning of molecular properties: locality and active learning

164 citations · 215 across the 5 of their papers we have counts for

collaborators

Showing 2020Show all

2 papers · 1 filter

physics.comp-ph2020

The MLIP package: Moment Tensor Potentials with MPI and Active Learning

Ivan S. Novikov, Konstantin Gubaev, Evgeny V. Podryabinkin +1

The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations…

cond-mat.mtrl-sci2020★ 39 cited

Elinvar effect in $β -$ Ti simulated by on-the-fly trained moment tensor potential

Alexander V. Shapeev, Evgeny V. Podryabinkin, Konstantin Gubaev +2

A combination of quantum mechanics calculations with machine learning (ML) techniques can lead to a paradigm shift in our ability to predict materials properties from first princip…

The MLIP package: Moment Tensor Potentials with MPI and Active Learning

Elinvar effect in β−Ti simulated by on-the-fly trained moment tensor potential

Elinvar effect in $β -$ Ti simulated by on-the-fly trained moment tensor potential