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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.

Y. Zhu, J. Hwang, K. Adams, Z. Liu, B. Nan, B. Stenfors, Y. Du, J. Chauhan, O. Wiest, O. Isayev, C. Coley, Y. Sun, and W. Wang. CoRR, (2023)

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Olexandr Rabinovych

Olexandr Dybkov

Orkhan Isayev

Olexandr Guzyr

Olexandr Nikiforov

Other publications of authors with the same name

Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.Y. Zhu, J. Hwang, K. Adams, Z. Liu, B. Nan, B. Stenfors, Y. Du, J. Chauhan, O. Wiest, O. Isayev and 3 other author(s). CoRR, (2023)Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study.L. Sviatenko, O. Isayev, L. Gorb, F. Hill, D. Leszczynska, and J. Leszczynski. J. Comput. Chem., 36 (14): 1029-1035 (2015)Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects.M. Fernández, F. Ban, G. Woo, O. Isayev, C. Perez, V. Fokin, A. Tropsha, and A. Cherkasov. J. Chem. Inf. Model., 59 (4): 1306-1313 (2019)MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows.P. Dral, F. Ge, Y. Hou, P. Zheng, Y. Chen, M. Barbatti, O. Isayev, C. Wang, B. Xue, M. Jr and 8 other author(s). CoRR, (2023)Less is more: sampling chemical space with active learning.J. Smith, B. Nebgen, N. Lubbers, O. Isayev, and A. Roitberg. CoRR, (2018)MolecularRNN: Generating realistic molecular graphs with optimized properties.M. Popova, M. Shvets, J. Oliva, and O. Isayev. CoRR, (2019)Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials.Z. Liu, T. Zubatiuk, A. Roitberg, and O. Isayev. J. Chem. Inf. Model., 62 (22): 5373-5382 (2022)Uncertainty-Aware Yield Prediction with Multimodal Molecular Features.J. Chen, K. Guo, Z. Liu, O. Isayev, and X. Zhang. AAAI, page 8274-8282. AAAI Press, (2024)ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJ. Smith, O. Isayev, and A. Roitberg. Scientific Data, (December 2017)ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules.J. Smith, O. Isayev, and A. Roitberg. CoRR, (2017)

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Disambiguation of "Isayev, Olexandr"

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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.

Please choose a person to relate this publication to

Olexandr Rabinovych

Olexandr Dybkov

Orkhan Isayev

Olexandr Guzyr

Olexandr Nikiforov

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Isayev, Olexandr"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.

Please choose a person to relate this publication to

Olexandr Rabinovych

Olexandr Dybkov

Orkhan Isayev

Olexandr Guzyr

Olexandr Nikiforov

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
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APA
Chicago
DIN 1505
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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.