3 citations · 3 across the 1 of their papers we have counts for
3 papers
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…
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…
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…