"$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like ..."

Kuzma Khrabrov et al. (2024)

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access: open

type: Conference or Workshop Paper

metadata version: 2025-02-13

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Kuzma Khrabrov, Anton Ber, Artem Tsypin, Konstantin Ushenin, Egor Rumiantsev, Alexander Telepov, Dmitry Protasov, Ilya Shenbin, Anton Alekseev, Mikhail Shirokikh, Sergey I. Nikolenko, Elena Tutubalina, Artur Kadurin:
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials. NeurIPS 2024

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