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

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

Kuzma Khrabrov, Anton Ber, Artem Tsypin, Konstantin Ushenin, Egor Rumiantsev, Alexander Telepov, Dmitry Protasov, Ilya Shenbin, Anton Alekseev 0001, Mikhail Shirokikh, Sergey I. Nikolenko, Elena Tutubalina, Artur Kadurin

18 Mar 2026NeurIPS 2024EveryoneCC BY-SA 4.0

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