All Stories

  1. Generative Models as an Emerging Paradigm in the Chemical Sciences

    Article • Journal of the American Chemical Society, April 2023, American Chemical Society (ACS)

    Dr Olexandr Isayev

  2. Machine Learning Interatomic Potentials and Long-Range Physics

    Article • The Journal of Physical Chemistry A, February 2023, American Chemical Society (ACS)

    Dr Olexandr Isayev

  3. Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling

    Article • Journal of Chemical Information and Modeling, January 2023, American Chemical Society (ACS)

    Dr Olexandr Isayev

  4. Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

    Article • Communications Chemistry, October 2022, Springer Science + Business Media

    Dr Olexandr Isayev

  5. Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials

    Article • Journal of Chemical Information and Modeling, September 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

  6. Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials

    Article • September 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

  7. Extending machine learning beyond interatomic potentials for predicting molecular properties

    Article • Nature Reviews Chemistry, August 2022, Springer Science + Business Media

    Dr Olexandr Isayev

  8. Active learning guided drug design lead optimization based on relative binding free energy modeling

    Article • July 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Journal of Chemical Information and Modeling, July 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

  10. Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials

    Article • June 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

  11. Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

    Article • The Journal of Physical Chemistry Letters, April 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

  12. The transformational role of GPU computing and deep learning in drug discovery

    Article • Nature Machine Intelligence, March 2022, Springer Science + Business Media

    Dr Olexandr Isayev

  13. Prediction of Protein pKa with Representation Learning

    Article • January 2022, Cambridge University Press

    Dr Olexandr Isayev

  14. Prediction of Protein pKa with Representation Learning

    Article • January 2022, American Chemical Society (ACS)

    Dr Olexandr Isayev

  15. Prediction of protein pKa with representation learning

    Article • Chemical Science, January 2022, Royal Society of Chemistry

    Dr Olexandr Isayev

  16. Artificial intelligence-enhanced quantum chemical method with broad applicability

    Article • Nature Communications, December 2021, Springer Science + Business Media

    Dr Olexandr Isayev

  17. Prediction of Protein pKa with Representation Learning

    Article • October 2021, Cambridge University Press

    Dr Olexandr Isayev

  18. Prediction of Protein pKa with Representation Learning

    Article • October 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Journal of the American Chemical Society, October 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Advanced Intelligent Systems, August 2021, Wiley

    Professor Dave A Winkler, Dr Marco Fronzi, Dr Olexandr Isayev

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

    Article • IEEE Internet of Things Journal, August 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Olexandr Isayev

  22. Teaching a neural network to attach and detach electrons from molecules

    Article • Nature Communications, August 2021, Springer Science + Business Media

    Dr Olexandr Isayev

  23. Learning molecular potentials with neural networks

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2021, Wiley

    Dr Olexandr Isayev

  24. Machine learned Hückel theory: Interfacing physics and deep neural networks

    Article • The Journal of Chemical Physics, June 2021, American Institute of Physics

    Dr Olexandr Isayev

  25. Crowdsourced mapping of unexplored target space of kinase inhibitors

    Article • Nature Communications, June 2021, Springer Science + Business Media

    Dr Olexandr Isayev

  26. Best practices in machine learning for chemistry

    Article • Nature Chemistry, May 2021, Springer Science + Business Media

    Dr Olexandr Isayev

  27. Teaching a Neural Network to Attach and Detach Electrons from Molecules

    Article • April 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

  28. Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence

    Article • Accounts of Chemical Research, March 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

  29. A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

    Article • February 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

  30. A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

    Article • February 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Journal of Chemical Information and Modeling, January 2021, American Chemical Society (ACS)

    Dr Olexandr Isayev

  32. A critical overview of computational approaches employed for COVID-19 drug discovery

    Article • Chemical Society Reviews, January 2021, Royal Society of Chemistry

    Professor Dave A Winkler, Dr Olexandr Isayev

  33. High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications

    Article • Advanced Theory and Simulations, September 2020, Wiley

    Dr Marco Fronzi, Professor Dave A Winkler, Dr Olexandr Isayev

  34. Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning / molecular mechanics potentials

    Article • July 2020, Cold Spring Harbor Laboratory Press

    Dr Olexandr Isayev

  35. Teaching a Neural Network to Attach and Detach Electrons from Molecules

    Article • July 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • July 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  37. DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

    Article • July 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  38. DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

    Article • July 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  39. TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials

    Article • Journal of Chemical Information and Modeling, July 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  40. DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

    Article • July 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  41. Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

    Article • Journal of Chemical Theory and Computation, June 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  42. Review for: Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

    Article • June 2020, Authorea, Inc.

    Dr Olexandr Isayev

  43. TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials

    Article • May 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Scientific Data, May 2020, Springer Science + Business Media

    Dr Olexandr Isayev

  45. The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

    Article • April 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  46. The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

    Article • April 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  47. Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

    Article • February 2020, American Chemical Society (ACS)

    Dr Olexandr Isayev

  48. Crowdsourced mapping of unexplored target space of kinase inhibitors

    Article • January 2020, Cold Spring Harbor Laboratory Press

    Dr Olexandr Isayev

  49. Correction: QSAR without borders

    Article • Chemical Society Reviews, January 2020, Royal Society of Chemistry

    Dr Olexandr Isayev, Professor Dave A Winkler

  50. QSAR without borders

    Article • Chemical Society Reviews, January 2020, Royal Society of Chemistry

    Dr Olexandr Isayev, Professor Dave A Winkler

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

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Olexandr Isayev

  52. Predicting Thermal Properties of Crystals Using Machine Learning

    Article • Advanced Theory and Simulations, December 2019, Wiley

    Dr Olexandr Isayev, Professor Dave A Winkler

  53. The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

    Article • October 2019, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Science Advances, August 2019, American Association for the Advancement of Science

    Dr Olexandr Isayev

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

    Article • Nature Communications, July 2019, Springer Science + Business Media

    Dr Olexandr Isayev

  56. Text mining facilitates materials discovery

    Article • Nature, July 2019, Springer Science + Business Media

    Dr Olexandr Isayev

  57. Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

    Article • Nature Communications, June 2019, Springer Science + Business Media

    Dr Olexandr Isayev, Dr Mahmoud M ElHefnawi

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

    Article • June 2019, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Journal of Chemical Information and Modeling, February 2019, American Chemical Society (ACS)

    Dr Olexandr Isayev

  60. Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides

    Article • Bioinformatics, February 2019, Oxford University Press (OUP)

    Dr Olexandr Isayev

  61. Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces

    Article • RSC Advances, January 2019, Royal Society of Chemistry

    Dr Olexandr Isayev

  62. Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

    Article • Advanced Theory and Simulations, October 2018, Wiley

    Dr Olexandr Isayev, Professor Dave A Winkler

  63. Transforming Computational Drug Discovery with Machine Learning and AI

    Article • ACS Medicinal Chemistry Letters, October 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  64. Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

    Article • October 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  65. Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

    Article • October 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  66. Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

    Article • October 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  67. AFLOW-ML: A RESTful API for machine-learning predictions of materials properties

    Article • Computational Materials Science, September 2018, Elsevier

    Dr Olexandr Isayev

  68. Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

    Article • August 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  69. Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

    Article • Journal of Chemical Theory and Computation, August 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  70. Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

    Article • August 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  71. Discovering a Transferable Charge Assignment Model Using Machine Learning

    Article • The Journal of Physical Chemistry Letters, July 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  72. Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

    Article • July 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  73. Deep reinforcement learning for de novo drug design

    Article • Science Advances, July 2018, American Association for the Advancement of Science

    Dr Olexandr Isayev

  74. Machine learning for molecular and materials science

    Article • Nature, July 2018, Springer Science + Business Media

    Dr Olexandr Isayev

  75. Less is more: Sampling chemical space with active learning

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Dr Olexandr Isayev

  76. Discovering a Transferable Charge Assignment Model Using Machine Learning

    Article • June 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  77. Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

    Article • May 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

  78. Diffusion of energetic compounds through biological membrane: application of classical MD and COSMOmic approximations

    Article • Journal of Biomolecular Structure and Dynamics, January 2018, Taylor & Francis

    Dr Olexandr Isayev

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

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr Olexandr Isayev

  80. Outsmarting Quantum Chemistry Through Transfer Learning

    Article • January 2018, American Chemical Society (ACS)

    Dr Olexandr Isayev

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

    Article • Scientific Data, December 2017, Springer Science + Business Media

    Dr Olexandr Isayev

  82. Universal fragment descriptors for predicting properties of inorganic crystals

    Article • Nature Communications, June 2017, Nature

    Dr Olexandr Isayev

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

    Article • Materials Discovery, May 2017, Elsevier

    Dr Olexandr Isayev

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

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Dr Olexandr Isayev

  85. Atlas Regeneration Company, Inc.

    Article • Regenerative Medicine, March 2016, Future Medicine

    Dr Olexandr Isayev

  86. QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays

    Article • Frontiers in Environmental Science, February 2016, Frontiers

    Dr Olexandr Isayev

  87. 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

    Article • Journal of Computational Chemistry, March 2015, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  88. Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

    Article • Chemistry of Materials, January 2015, American Chemical Society (ACS)

    Dr Olexandr Isayev

  89. In silico structure-function analysis of E. cloacae nitroreductase

    Article • Proteins Structure Function and Bioinformatics, September 2012, Wiley

    Professor Jerzy Leszczynski, Prof. Carlos E Crespo-Hernández, Dr Olexandr Isayev

  90. Mechanical properties of silicon nanowires

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2012, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  91. Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling

    Article • Journal of Molecular Modeling, May 2012, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

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

    Article • Journal of Molecular Modeling, July 2011, Springer Science + Business Media

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  93. Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si⟨001⟩ Nanowires

    Article • The Journal of Physical Chemistry C, June 2011, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  94. Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Dr Olexandr Isayev

  95. Toward robust computational electrochemical predicting the environmental fate of organic pollutants

    Article • Journal of Computational Chemistry, May 2011, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Jerzy Leszczynski, Professor Dmytro Mykolayovych Hovorun, Dr Olexandr Isayev

  97. Reaction of bicyclo[2.2.1]hept-5-ene-endo-2-ylmethylamine and nitrophenyl glycidyl ethers

    Article • Journal of Physical Organic Chemistry, December 2010, Wiley

    Dr Olexandr Isayev

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

    Article • Environmental Pollution, October 2010, Elsevier

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  99. Hydration of nucleic acid bases: a Car–Parrinello molecular dynamics approach

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Oleg Shishkin, Professor Jerzy Leszczynski, Dr Olexandr Isayev

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

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Oleg Shishkin, Professor Jerzy Leszczynski, Dr Olexandr Isayev

  101. Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20

    Article • The Journal of Physical Chemistry, September 2008, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  102. Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes

    Article • Chemical Physics Letters, January 2008, Elsevier

    Dr Olexandr Isayev

  103. Carboxamides and amines having two and three adamantane fragments

    Article • Russian Journal of Organic Chemistry, November 2007, Pleiades Publishing Ltd

    Dr Olexandr Isayev

  104. Electronic Structure and Bonding of {Fe(PhNO2)}6 Complexes:  A Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, April 2007, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  105. Are Isolated Nucleic Acid Bases Really Planar? A Car−Parrinello Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, March 2007, American Chemical Society (ACS)

    Oleg Shishkin, Professor Jerzy Leszczynski, Dr Olexandr Isayev

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

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  107. Structure-toxicity relationships of nitroaromatic compounds

    Article • Molecular Diversity, May 2006, Springer Science + Business Media

    Professor Bakhtiyor Rasulev, Professor Jerzy Leszczynski, Dr Olexandr Isayev

  108. Acylation of Aminopyridines and Related Compounds with Endic Anhydride

    Article • Russian Journal of Organic Chemistry, October 2005, Springer Science + Business Media

    Dr Olexandr Isayev

  109. Synthesis and Reactivity of Amines Containing Several Cage-like Fragments

    Article • Russian Journal of Organic Chemistry, May 2005, Springer Science + Business Media

    Dr Olexandr Isayev

  110. Amides containing two norbornene fragments. Synthesis and chemical transformations

    Article • Russian Journal of Organic Chemistry, October 2004, Springer Science + Business Media

    Dr Olexandr Isayev

  111. Reaction of Endic Anhydride with Hydrazines and Acylhydrazines

    Article • Russian Journal of Organic Chemistry, August 2004, Springer Science + Business Media

    Dr Olexandr Isayev

  112. Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide:  A Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Professor Jerzy Leszczynski, Dr Olexandr Isayev

  113. Amino Alcohols with Bicyclic Carbon Skeleton. Alternative Functionalization of Nucleophilic Reaction Centers

    Article • Russian Journal of Organic Chemistry, October 2003, Springer Science + Business Media

    Dr Olexandr Isayev

  114. Article • Russian Journal of Organic Chemistry, January 2002, Springer Science + Business Media

    Dr Olexandr Isayev