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nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
by
Khrabrov, Kuzma
,
Shenbin, Ilya
,
Ryabov, Alexander
,
Tsypin, Artem
,
Telepov, Alexander
,
Alekseev, Anton
,
Grishin, Alexander
,
Strashnov, Pavel
,
Zhilyaev, Petr
,
Nikolenko, Sergey
,
Kadurin, Artur
Published in
Physical chemistry chemical physics : PCCP
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(\nabla^2\)DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
by
Kuzma Khrabrov
,
Ber, Anton
,
Tsypin, Artem
,
Ushenin, Konstantin
,
Rumiantsev, Egor
,
Telepov, Alexander
,
Protasov, Dmitry
,
Shenbin, Ilya
,
Alekseev, Anton
,
Shirokikh, Mikhail
,
Nikolenko, Sergey
,
Tutubalina, Elena
,
Kadurin, Artur
Published in
arXiv.org
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Gradual Optimization Learning for Conformational Energy Minimization
by
Tsypin, Artem
,
Ugadiarov, Leonid
,
Kuzma Khrabrov
,
Telepov, Alexander
,
Rumiantsev, Egor
,
Skrynnik, Alexey
,
Panov, Aleksandr I
,
Vetrov, Dmitry
,
Tutubalina, Elena
,
Kadurin, Artur
Published in
arXiv.org
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FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
by
Telepov, Alexander
,
Tsypin, Artem
,
Kuzma Khrabrov
,
Yakukhnov, Sergey
,
Strashnov, Pavel
,
Zhilyaev, Petr
,
Rumiantsev, Egor
,
Ezhov, Daniel
,
Avetisian, Manvel
,
Popova, Olga
,
Kadurin, Artur
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arXiv.org
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