Olexandr Isayev - researchr alias

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Viewing Publication 1 - 13 from 13

2024

Uncertainty-Aware Yield Prediction with Multimodal Molecular FeaturesJiayuan Chen, Kehan Guo, Zhen Liu, Olexandr Isayev, Xiangliang Zhang 0001. AAAI 2024: 8274-8282 [doi]

2023

Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy ModelingFilipp Gusev, Evgeny Gutkin, Maria Kurnikova, Olexandr Isayev. jcisd, 63(2):583-594, January 2023. [doi]

2022

2021

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals HeterostructuresMarco Fronzi, Olexandr Isayev, David A. Winkler, Joseph G. Shapter, Amanda V. Ellis, Peter C. Sherrell, Nick A. Shepelin, Alexander Corletto, Michael J. Ford. aisy, 3(11):2100080, 2021. [doi]

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug DesignMaria Korshunova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev. jcisd, 61(1):7-13, 2021. [doi]

2020

TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network PotentialsXiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, Adrian E. Roitberg. jcisd, 60(7):3408-3415, 2020. [doi]

2019

Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptidesSherif Farag, Rachel M. Bleich, Elizabeth A Shank, Olexandr Isayev, Albert A Bowers, Alexander Tropsha. bioinformatics, 35(19):3584-3591, 2019. [doi]

2015

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 studyLiudmyla Sviatenko, Olexandr Isayev, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Jerzy Leszczynski. jcc, 36(14):1029-1035, 2015. [doi]

2011

Toward robust computational electrochemical predicting the environmental fate of organic pollutantsLiudmila Sviatenko, Olexandr Isayev, Leonid Gorb, Frances Hill, Jerzy Leszczynski. jcc, 32(10):2195-2203, 2011. [doi]

2007

Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?Olexandr Isayev, Leonid Gorb, Jerzy Leszczynski. jcc, 28(9):1598-1609, 2007. [doi]

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