∇²DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
K. Khrabrov, A. Ber, A. Tsypin, K. Ushenin, E. Rumiantsev, A. Telepov, D. Protasov, I. Shenbin, A. Alekseev, M. Shirokikh, S.I. Nikolenko, E. Tutubalina, A. Kadurin
Proceedings of the 38th Annual Conference on Neural Information Processing Systems · NeurIPS 2024
@inproceedings{khrabrov2024_498,
author = {Khrabrov, Kuzma and Ber, Anton and Tsypin, Artem and Ushenin, Konstantin and Rumiantsev, Egor and Telepov, Alexander and Protasov, Dmitry and Shenbin, Ilya and Alekseev, Anton and Shirokikh, Mikhail and Nikolenko, Sergey I. and Tutubalina, Elena and Kadurin, Artur},
title = {{$\nabla$$^{2}$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials}},
year = {2024},
booktitle = {Proceedings of the 38th Annual Conference on Neural Information Processing Systems},
eprint = {2406.14347},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2406.14347}
}