Alexander V. Shapeev

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3d pose validation 1 benchmarking 1 docking 1 generative models 1 molecular generation 1 synthetic accessibility 1

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physics.comp-ph2026

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…