Alexander Telepov

most citedFREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction

3 citations · 6 across the 3 of their papers we have counts for

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physics.chem-ph2024★ 1 cited

$\nabla^{2}$ DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

Kuzma Khrabrov, Anton Ber, Artem Tsypin +10

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. Ho…

physics.chem-ph2023★ 2 cited

Gradual Optimization Learning for Conformational Energy Minimization

Artem Tsypin, Leonid Ugadiarov, Kuzma Khrabrov +7

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization meth…

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

Gradual Optimization Learning for Conformational Energy Minimization

$\nabla^{2}$ DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials