Olexandr Isayev

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2009-2012 Chemistry Case Western Reserve University, Cleveland Heights, OH, United States 
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"Olexandr Isayev"
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Publications

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Gao X, Ramezanghorbani F, Isayev O, et al. (2020) TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials. Journal of Chemical Information and Modeling
Devereux C, Smith JS, Davis KK, et al. (2020) Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens. Journal of Chemical Theory and Computation
Smith JS, Zubatyuk R, Nebgen B, et al. (2020) The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. Scientific Data. 7: 134
Muratov EN, Bajorath J, Sheridan RP, et al. (2020) QSAR without borders. Chemical Society Reviews
Tsendra O, Boese AD, Isayev O, et al. (2019) Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces. Rsc Advances. 9: 36066-36074
Zubatyuk R, Smith JS, Leszczynski J, et al. (2019) Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network. Science Advances. 5: eaav6490
Smith JS, Nebgen BT, Zubatyuk R, et al. (2019) Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning. Nature Communications. 10: 2903
Tsendra O, Boese AD, Isayev O, et al. (2019) Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces Rsc Advances. 9: 36066-36074
Nebgen B, Lubbers N, Smith JS, et al. (2018) Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. Journal of Chemical Theory and Computation
Popova M, Isayev O, Tropsha A. (2018) Deep reinforcement learning for de novo drug design. Science Advances. 4: eaap7885
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