List of works - Olexandr Isayev

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

scientific article published on 19 December 2017

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.

scientific article

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

scientific article published on 8 August 2008

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

scientific article published on 09 August 2019

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

scientific article published on 01 July 2019

Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.

scientific article published on 10 March 2007

Correction: QSAR without borders

scientific article published on 22 May 2020

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

scientific article published on 13 November 2020

Deep reinforcement learning for de novo drug design

scholarly article by Mariya Popova et al published July 2018 in Science Advances

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

scientific article

Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study

scientific article published on 19 April 2007

Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor

scientific article published on 07 July 2011

Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach

scientific article published in April 2010

In silico structure-function analysis of E. cloacae nitroreductase

scientific article published on 15 September 2012

Less is more: Sampling chemical space with active learning

scientific article published on 01 June 2018

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

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints ⬇️

scientific article published on 17 January 2015

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

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.

scientific article published on 8 June 2010

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

scientific article published on 21 January 2011

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

scientific article published on 24 July 2010

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

scientific article published on 04 January 2021

QSAR without borders

scientific article published on 01 May 2020

Quantitative Structure–Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects

scientific article published on 28 February 2019

Simulations of Pathogenic E1α Variants: Allostery and Impact on Pyruvate Dehydrogenase Complex-E1 Structure and Function

scientific article published in 2022

Structure-toxicity relationships of nitroaromatic compounds.

scientific article published on 19 May 2006

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

scientific article published on 01 May 2020

Toward robust computational electrochemical predicting the environmental fate of organic pollutants

scientific article

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

scientific article published on 17 August 2018

Transforming Computational Drug Discovery with Machine Learning and AI

scientific article published on 08 October 2018

Universal fragment descriptors for predicting properties of inorganic crystals.

scientific article

List of works by Olexandr Isayev

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

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

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

Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.

Correction: QSAR without borders

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

Deep reinforcement learning for de novo drug design

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

Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study

Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor

Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach

In silico structure-function analysis of E. cloacae nitroreductase

Less is more: Sampling chemical space with active learning

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

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints ⬇️

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

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

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

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

QSAR without borders

Quantitative Structure–Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects

Simulations of Pathogenic E1α Variants: Allostery and Impact on Pyruvate Dehydrogenase Complex-E1 Structure and Function

Structure-toxicity relationships of nitroaromatic compounds.

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Toward robust computational electrochemical predicting the environmental fate of organic pollutants

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

Transforming Computational Drug Discovery with Machine Learning and AI

Universal fragment descriptors for predicting properties of inorganic crystals.