Olexandr Isayev

发表

Toward robust computational electrochemical predicting the environmental fate of organic pollutants

Jerzy Leszczynski, Liudmyla K. Sviatenko, Olexandr Isayev, 2011, J. Comput. Chem..

Deep reinforcement learning for de novo drug design

Olexandr Isayev, Alexander Tropsha, Mariya Popova, 2017, Science Advances.

DRACON: disconnected graph neural network for atom mapping in chemical reactions.

Olexandr Isayev, Filipp Nikitin, Vadim Strijov, 2020, Physical chemistry chemical physics : PCCP.

MolecularRNN: Generating realistic molecular graphs with optimized properties pdf

Olexandr Isayev, Junier B. Oliva, Mariya Popova, 2019, ArXiv.

Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

Jerzy Leszczynski, Olexandr Isayev, Leonid Gorb, 2007, J. Comput. Chem..

Less is more: sampling chemical space with active learning

Adrian E. Roitberg, Nicholas Lubbers, Olexandr Isayev, 2018, The Journal of chemical physics.

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

Jerzy Leszczynski, Liudmyla K. Sviatenko, Olexandr Isayev, 2015, J. Comput. Chem..

ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules pdf

Adrian E. Roitberg, Olexandr Isayev, Justin S. Smith, 2017, ArXiv.

Learning molecular potentials with neural networks

Olexandr Isayev, Hatice Gokcan, O. Isayev, 2021, WIREs Computational Molecular Science.

Crowdsourced mapping of unexplored target space of kinase inhibitors

Avner Schlessinger, Krister Wennerberg, Tero Aittokallio, 2021, Nature communications.

Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis.

Olexandr Isayev, Yueh Z. Lee, Marcus H. Reis, 2021, Journal of the American Chemical Society.

Harnessing the Power of Smart and Connected Health to Tackle COVID-19: IoT, AI, Robotics, and Blockchain for a Better World

Majid Sarrafzadeh, Luca Romeo, Farshad Firouzi, 2021, IEEE Internet of Things Journal.

Simulation Intelligence: Towards a New Generation of Scientific Methods pdf

Hector Zenil, Manuela Veloso, Atilim Gunecs Baydin, 2021, ArXiv.

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures

Joseph G. Shapter, Olexandr Isayev, Michael J. Ford, 2021, Adv. Intell. Syst..

Prediction of Protein pKa with Representation Learning

Olexandr Isayev, Hatice Gokcan, 2021 .

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Olexandr Isayev, Boris Ginsburg, Alexander Tropsha, 2021, J. Chem. Inf. Model..

Teaching a Neural Network to Attach and Detach Electrons from Molecules

Olexandr Isayev, Sergei Tretiak, Benjamin Nebgen, 2021 .

Data and codes behind "Crowdsourced mapping of unexplored target space of kinase inhibitors"

Avner Schlessinger, Tudor I. Oprea, Anna Cichonska, 2021 .

Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.

Olexandr Isayev, Debashree Ghosh, Anna I Krylov, 2011, The journal of physical chemistry. A.

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Kipton Barros, Olexandr Isayev, Sergei Tretiak, 2018, The journal of physical chemistry letters.

Materials discovery by chemical analogy: role of oxidation states in structure prediction.

Aron Walsh, Olexandr Isayev, K. Butler, 2018, Faraday discussions.

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Kipton Barros, Olexandr Isayev, Sergei Tretiak, 2019, Nature Communications.

One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives.

Jerzy Leszczynski, Olexandr Isayev, Leonid Gorb, 2010, Environmental pollution.

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

Olexandr Isayev, Adrian E Roitberg, Justin S. Smith, 2017, Scientific Data.

The AFLOW Fleet for Materials Discovery

Robert M. Hanson, Marco Buongiorno Nardelli, Cormac Toher, 2017, Handbook of Materials Modeling.

Universal Fragment Descriptors for Predicting Electronic and Mechanical Properties of Inorganic Crystals

Cormac Toher, Corey Oses, Stefano Curtarolo, 2017 .

Structure-toxicity relationships of nitroaromatic compounds

Jerzy Leszczynski, Olexandr Isayev, Leonid Gorb, 2006, Molecular Diversity.

Material informatics driven design and experimental validation of lead titanate as an aqueous solar photocathode

Olexandr Isayev, Alexander Tropsha, Rene Lopez, 2016 .