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Less is more: sampling chemical space with active learning.

J. Smith, B. Nebgen, N. Lubbers, O. Isayev, and A. Roitberg. CoRR, (2018)

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Olexandr Rabinovych

Olexandr Dybkov

Orkhan Isayev

Olexandr Guzyr

Olexandr Nikiforov

Other publications of authors with the same name

Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling.F. Gusev, E. Gutkin, M. Kurnikova, and O. Isayev. J. Chem. Inf. Model., 63 (2): 583-594 (January 2023)Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides.S. Farag, R. Bleich, E. Shank, O. Isayev, A. Bowers, and A. Tropsha. Bioinform., 35 (19): 3584-3591 (2019)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)Deep Reinforcement Learning for De-Novo Drug Design.M. Popova, O. Isayev, and A. Tropsha. CoRR, (2017)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)TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials.X. Gao, F. Ramezanghorbani, O. Isayev, J. Smith, and A. Roitberg. J. Chem. Inf. Model., 60 (7): 3408-3415 (2020)Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery.M. Fronzi, M. Ghazaleh, O. Isayev, D. Winkler, J. Shapter, and M. Ford. CoRR, (2019)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)Harnessing the Power of Smart and Connected Health to Tackle COVID-19: IoT, AI, Robotics, and Blockchain for a Better World.F. Firouzi, B. Farahani, M. Daneshmand, K. Grise, J. Song, R. Saracco, L. Wang, K. Lo, P. Angelov, E. Soares and 21 other author(s). IEEE Internet Things J., 8 (16): 12826-12846 (2021)

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Disambiguation of "Isayev, Olexandr"

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Less is more: sampling chemical space with active learning.

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 Less is more: sampling chemical space with active learning.

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
EndNote
APA
Chicago
DIN 1505
Harvard
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Less is more: sampling chemical space with active learning.