3 citations · 6 across the 4 of their papers we have counts for
3 papers · 1 filter
Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation Algorithms
Artem Tsypin, Vladimir Deshchenya, Kuzma Khrabrov +4
Geometry optimization is a major cost in many quantum-chemical workflows: each optimization step requires one force evaluation, and at the density-functional level that evaluation…
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…
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…