Roman Zubatyuk
Carnegie Mellon University
H-index: 25
North America-United States
Top articles of Roman Zubatyuk
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
A community effort in SARS‐CoV‐2 drug discovery | Molecular Informatics | Johannes Schimunek Philipp Seidl Katarina Elez Tim Hempel Tuan Le | 2024/1 |
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs | Dylan Anstine Roman Zubatyuk Olexandr Isayev | 2023/10/12 | |
A community effort to discover small molecule SARS-CoV-2 inhibitors | Johannes Schimunek Philipp Seidl Katarina Elez Tim Hempel Tuan Le | 2023/4/7 | |
Synergy of semiempirical models and machine learning in computational chemistry | The Journal of Chemical Physics | Nikita Fedik Benjamin Nebgen Nicholas Lubbers Kipton Barros Maksim Kulichenko | 2023/9/21 |
Publisher Correction: Extending machine learning beyond interatomic potentials for predicting molecular properties | Nikita Fedik Roman Zubatyuk Maksim Kulichenko Nicholas Lubbers Justin S Smith | 2022/12 | |
Extending machine learning beyond interatomic potentials for predicting molecular properties | Nikita Fedik Roman Zubatyuk Maksim Kulichenko Nicholas Lubbers Justin S Smith | 2022/9 | |
Artificial intelligence-enhanced quantum chemical method with broad applicability | Nature communications | Peikun Zheng Roman Zubatyuk Wei Wu Olexandr Isayev Pavlo O Dral | 2021/12/2 |
Teaching a neural network to attach and detach electrons from molecules | Nature communications | Roman Zubatyuk Justin S Smith Benjamin T Nebgen Sergei Tretiak Olexandr Isayev | 2021/8/11 |
Machine learned Hückel theory: Interfacing physics and deep neural networks | The Journal of Chemical Physics | Tetiana Zubatiuk Benjamin Nebgen Nicholas Lubbers Justin S Smith Roman Zubatyuk | 2021/6/28 |
Effect of Microenvironment on the Geometrical Structure of d(A)5 d(T)5 and d(G)5 d(C)5 DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional … | The Journal of Physical Chemistry B | Leonid Gorb Anatolii Pekh Alexey Nyporko Mykola Ilchenko Anastasiia Golius | 2020/9/25 |
Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens | Journal of Chemical Theory and Computation | Christian Devereux Justin S Smith Kate K Huddleston Kipton Barros Roman Zubatyuk | 2020/6/16 |
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules | Scientific data | Justin S Smith Roman Zubatyuk Benjamin Nebgen Nicholas Lubbers Kipton Barros | 2020/5/1 |
Co-Authors
