14 citations · 16 across the 8 of their papers we have counts for
3 papers · 1 filter
Compressed magnetic Moment Tensor Potentials via low-rank matrix and tensor factorizations
Alexey S. Kotykhov, Alexander V. Shapeev, Maxim Rakhuba +1
We propose a parameter-reduced version of magnetic Moment Tensor Potential (mMTP) based on various matrix and tensor decompositions. The resulting compressed magnetic machine-learn…
HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration
Daria A. Ryabchenko, Pavel Gurevich, Shamil Kadyrov +5
Generative molecular models can support early drug discovery by proposing new candidate compounds de novo. In practice, useful candidates must balance target-relevant activity, phy…
Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants
Dmitry Korogod, Alexander V. Shapeev, Ivan S. Novikov
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, a…