∇^2DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
Kuzma Khrabrov Anton Ber Artem Tsypin Konstantin Ushenin Egor Rumiantsev Alexander Telepov Dmitry Protasov Ilya Shenbin Anton M. Alekseev Mikhail Shirokikh Sergey Nikolenko Elena Tutubalina Artur Kadurin