The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology
Kadurin, Artur, Aliper, Alexander, Kazennov, Andrey, Mamoshina, Polina, Vanhaelen, Quentin, Khrabrov, Kuzma, Zhavoronkov, Alex
Published in Oncotarget (14.02.2017)
Published in Oncotarget (14.02.2017)
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Journal Article
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
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 (02.11.2022)
Published in Physical chemistry chemical physics : PCCP (02.11.2022)
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Journal Article
Doping position estimation for FeRh-based alloys
Rumiantsev, Egor, Khrabrov, Kuzma, Tsypin, Artem, Peresypkin, Nikita D., Gimaev, Radel R., Zverev, Vladimir, Eremin, Roman, Kadurin, Artur
Published in Scientific reports (04.09.2024)
Published in Scientific reports (04.09.2024)
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Journal Article
druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico
Kadurin, Artur, Nikolenko, Sergey, Khrabrov, Kuzma, Aliper, Alex, Zhavoronkov, Alex
Published in Molecular pharmaceutics (05.09.2017)
Published in Molecular pharmaceutics (05.09.2017)
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Journal Article
nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
Khrabrov, Kuzma, Ber, Anton, Tsypin, Artem, Ushenin, Konstantin, Rumiantsev, Egor, Telepov, Alexander, Protasov, Dmitry, Shenbin, Ilya, Alekseev, Anton, Shirokikh, Mikhail, Nikolenko, Sergey, Tutubalina, Elena, Kadurin, Artur
Year of Publication 20.06.2024
Year of Publication 20.06.2024
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Journal Article
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
Telepov, Alexander, Tsypin, Artem, Khrabrov, Kuzma, Yakukhnov, Sergey, Strashnov, Pavel, Zhilyaev, Petr, Rumiantsev, Egor, Ezhov, Daniel, Avetisian, Manvel, Popova, Olga, Kadurin, Artur
Year of Publication 18.01.2024
Year of Publication 18.01.2024
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Journal Article
Gradual Optimization Learning for Conformational Energy Minimization
Tsypin, Artem, Ugadiarov, Leonid, Khrabrov, Kuzma, Telepov, Alexander, Rumiantsev, Egor, Skrynnik, Alexey, Panov, Aleksandr I, Vetrov, Dmitry, Tutubalina, Elena, Kadurin, Artur
Year of Publication 05.11.2023
Year of Publication 05.11.2023
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Journal Article
(\nabla^2\)DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
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 (20.06.2024)
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Published in arXiv.org (20.06.2024)
Paper
Gradual Optimization Learning for Conformational Energy Minimization
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 (12.03.2024)
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Published in arXiv.org (12.03.2024)
Paper
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
Telepov, Alexander, Tsypin, Artem, Kuzma Khrabrov, Yakukhnov, Sergey, Strashnov, Pavel, Zhilyaev, Petr, Rumiantsev, Egor, Ezhov, Daniel, Avetisian, Manvel, Popova, Olga, Kadurin, Artur
Published in arXiv.org (18.01.2024)
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Published in arXiv.org (18.01.2024)
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