Egor Rumiantsev

Universität Hamburg — Germany

Materials Science · Physical Sciences

2h-index28citations13works2.42yr avg
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Research Topics

Machine Learning in Materials Science(5), Computational Drug Discovery Methods(4), Various Chemistry Research Topics(3), Topic Modeling(1), Protein Structure and Dynamics(1)

Publications13 total

Simultaneous learning of static and dynamic charges
NCCR MARVEL·2026Open Access
Simultaneous learning of static and dynamic charges
NCCR MARVEL·2026Open Access
Learning Long-Range Representations with Equivariant Messages
arXiv (Cornell University)·2025Open Access
LAGNet: better electron density prediction for LCAO-based data and drug-like substances
Journal of Cheminformatics·2025· 1 citedOpen Access
Fast and flexible long-range models for atomistic machine learning
The Journal of Chemical Physics·2025· 14 citedOpen Access
Fast and flexible long-range models for atomistic machine learning
arXiv (Cornell University)·2024· 2 citedOpen Access
Doping position estimation for FeRh-based alloys
Scientific Reports·2024· 6 citedOpen Access
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
arXiv (Cornell University)·2024· 1 citedOpen Access
Doping Position Estimation for FeRh-based alloys
2024Open Access
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
arXiv (Cornell University)·2024· 2 citedOpen Access
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
2024
Gradual Optimization Learning for Conformational Energy Minimization
arXiv (Cornell University)·2023· 2 citedOpen Access
Mathematical problems of black-box computational technologies for continuum mechanics
AIP conference proceedings·2023Open Access

Frequent Co-authors

Artur Kadurin(6), Marcel F. Langer(5), Kuzma Khrabrov(5), Artem Tsypin(5), Alexander Telepov(4), Philip Loche(3), Michele Ceriotti(3), Elena Tutubalina(3), Anton Ber(3), Konstantin Ushenin(3), Kevin K. Huguenin-Dumittan(2), Melika Honarmand(2), Wei Bin How(2), Nikita D Peresypkin(2), Radel Gimaev(2), V. I. Zverev(2), Roman A. Eremin(2), Artem Tsypin(2), Kuzma Khrabrov(2), Manvel Avetisian(2)