Kadurin, Artur

3 publications

NeurIPS 2024 $\nabla^2$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, Mikhail Shirokikh, Sergey Nikolenko, Elena Tutubalina, Artur Kadurin

ICLR 2024 Gradual Optimization Learning for Conformational Energy Minimization Artem Tsypin, Leonid Anatolievich Ugadiarov, Kuzma Khrabrov, Alexander Telepov, Egor Rumiantsev, Alexey Skrynnik, Aleksandr Panov, Dmitry P. Vetrov, Elena Tutubalina, Artur Kadurin

TMLR 2023 FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction Alexander Telepov, Artem Tsypin, Kuzma Khrabrov, Sergey Yakukhnov, Pavel Strashnov, Petr Zhilyaev, Egor Rumiantsev, Daniel Ezhov, Manvel Avetisian, Olga Popova, Artur Kadurin