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Egor Rumiantsev

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Related publications (4)

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Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Egor Rumiantsev

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

∇2DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

Egor Rumiantsev

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applica ...

Neural information processing systems foundation2024

Doping position estimation for FeRh-based alloys

Egor Rumiantsev

FeRh-based alloys have attracted significant attention due to their magnetic phase transition and significant magnetocaloric effects. These properties position them as promising candidates for fundamental research and practical applications, including magn ...

Nature Research2024

Fast and flexible long-range models for atomistic machine learning

Qianjun Xu, Melika Honarmand, Michele Ceriotti, Philip Robin Loche, Kevin Kazuki Huguenin-Dumittan, Egor Rumiantsev, Wei Bin How, Marcel Florin Langer

Most atomistic machine learning (ML) models rely on a locality ansatz and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to describe problems that are dominated by long-range physic ...

2025