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

Item #:

079017-1162

Details

DOI: https://doi.org/10.52202/079017-1162
Author(s): Anton Alekseev, Anton Ber, Artur Kadurin, Kuzma Khrabrov, Sergey Nikolenko, Dmitry Protasov, Egor Rumiantsev, Ilya Shenbin, Mikhail Shirokikh, Alexander Telepov, Artem Tsypin, Elena Tutubalina, Konstantin Ushenin
Pages: 36869-36889 (21 pages)
Format: PDF Paper Download
Conference: Advances in Neural Information Processing Systems 37
Date/Location: Held 10-15 December 2024, Vancouver, Canada.
Series: Advances in Neural Information Processing Systems 37
Publisher: Neural Information Processing Systems Foundation, Inc. (NeurIPS)

DOI: https://doi.org/10.52202/079017-1162
Author(s): Anton Alekseev, Anton Ber, Artur Kadurin, Kuzma Khrabrov, Sergey Nikolenko, Dmitry Protasov, Egor Rumiantsev, Ilya Shenbin, Mikhail Shirokikh, Alexander Telepov, Artem Tsypin, Elena Tutubalina, Konstantin Ushenin
Pages: 36869-36889 (21 pages)
Format: PDF Paper Download
Conference: Advances in Neural Information Processing Systems 37
Date/Location: Held 10-15 December 2024, Vancouver, Canada.
Series: Advances in Neural Information Processing Systems 37
Publisher: Neural Information Processing Systems Foundation, Inc. (NeurIPS)