A. Tsypin

activity

20212026

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

3 citations · 6 across the 4 of their papers we have counts for

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Showing 2024Show all

2 papers · 1 filter

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…

q-bio.BM2024★ 3 cited

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

Alexander Telepov, Artem Tsypin, Kuzma Khrabrov +8

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via…

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

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

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