Dmitry Protasov

most cited

\nabla^{2}

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

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

collaborators

1 paper

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…

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

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