R.I. Zubatyuk - Publications, H-index & Citations

R.I. Zubatyuk

carnegie mellon university

28H指数

453论文数

4.2K被引数

收录论文 28

发表时间

AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements AIQM3：在七个主族元素上以半经验速度实现耦合簇精度

Journal of Chemical Theory and Computation

IF5.5

2026-02-14

PREAI

Yuxinxin Chen; Yi-Fan Hou; Roman Zubatyuk; Olexandr Isayev; Pavlo O. Dral

AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry AIMNet2-NSE：一种适用于开壳化学的可转移反应性神经网络势能

Angewandte Chemie International Edition

IF16.9

2025-12-16

OAAI

Dr. Bhupalee Kalita; Dr. Roman Zubatyuk; Dr. Dylan M. Anstine; Dr. Maike Bergeler; Dr. Volker Settels; Dr. Conrad Stork; Dr. Sebastian Spicher; Dr. Olexandr Isayev

AQuaRef: machine learning accelerated quantum refinement of protein structures AQuaRef：机器学习加速的蛋白质结构量子精修

Nature Communications

IF15.7

2025-10-17

OAAI

Roman Zubatyuk; Malgorzata Biczysko; Kavindri Ranasinghe; Nigel W. Moriarty; Hatice Gokcan; Holger Kruse; Billy K. Poon; Paul D. Adams; Mark P. Waller; Adrian E. Roitberg; Olexandr Isayev; Pavel V. Afonine

Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials 使用AIMNet2神经网络势能的高效分子晶体结构预测与稳定性评估

Crystal Growth & Design

IF3.4

2025-10-14

OAAI

Kamal Singh Nayal; Dana O’Connor; Roman Zubatyuk; Dylan M. Anstine; Yi Yang; Rithwik Tom; Wenda Deng; Kehan Tang; Noa Marom; Olexandr Isayev

ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules ANI-1xBB：一种基于ANI的反应性势能，用于小有机分子

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-04-24

OAAI

Zhang, Shuhao; Zubatyuk, Roman; Yang, Yinuo; Roitberg, Adrian

Synergy of semiempirical models and machine learning in computational chemistry 计算化学中半经验模型和机器学习的协同作用

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-09-15

OAAI

Fedik, Nikita; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Kulichenko, Maksim; Li, Ying Wai; Zubatyuk, Roman; Messerly, Richard; Isayev, Olexandr; Tretiak, Sergei

Extending machine learning beyond interatomic potentials for predicting molecular properties (vol 6, pg 653, 2022)

NATURE REVIEWS CHEMISTRY

IF51.7

2022-11-16

OAAI

Fedik, Nikita; Zubatyuk, Roman; Kulichenko, Maksim; Lubbers, Nicholas; Smith, Justin S.; Nebgen, Benjamin; Messerly, Richard; Li, Ying Wai; Boldyrev, Alexander I.; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei

Extending machine learning beyond interatomic potentials for predicting molecular properties 将机器学习扩展到原子间势之外，以预测分子特性

NATURE REVIEWS CHEMISTRY

IF51.7

2022-08-25

PREAI

Fedik, Nikita; Zubatyuk, Roman; Kulichenko, Maksim; Lubbers, Nicholas; Smith, Justin S.; Nebgen, Benjamin; Messerly, Richard; Li, Ying Wai; Boldyrev, Alexander, I; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei

Artificial intelligence-enhanced quantum chemical method with broad applicability 具有广泛适用性的人工智能增强量子化学方法

NATURE COMMUNICATIONS

IF15.7

2021-12-02

OAAI

Zheng, Peikun; Zubatyuk, Roman; Wu, Wei; Isayev, Olexandr; Dral, Pavlo O.

Teaching a neural network to attach and detach electrons from molecules 教导神经网络将电子与分子连接和分离

NATURE COMMUNICATIONS

IF15.7

2021-08-11

OAAI

Zubatyuk, Roman; Smith, Justin S.; Nebgen, Benjamin T.; Tretiak, Sergei; Isayev, Olexandr

Machine learned Huckel theory: Interfacing physics and deep neural networks

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-06-25

OAAI

Zubatiuk, Tetiana; Nebgen, Benjamin; Lubbers, Nicholas; Smith, Justin S.; Zubatyuk, Roman; Zhou, Guoqing; Koh, Christopher; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens 将ANI深度学习分子潜力的适用性扩展到硫和卤素

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-06-16

240

OAAI

Devereux, Christian; Smith, Justin S.; Davis, Kate K.; Barros, Kipton; Zubatyuk, Roman; Isayev, Olexandr; Roitberg, Adrian E.

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network 使用分子中的原子神经网络对化学性质进行准确且可转移的多任务预测

SCIENCE ADVANCES

IF12.5

2019-08-02

180

OAAI

Zubatyuk, Roman; Smith, Justin S.; Leszczynski, Jerzy; Isayev, Olexandr

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning 通过迁移学习接近具有通用神经网络潜力的耦合聚类精度

NATURE COMMUNICATIONS

IF15.7

2019-07-01

486

OAAI

Smith, Justin S.; Nebgen, Benjamin T.; Zubatyuk, Roman; Lubbers, Nicholas; Devereux, Christian; Barros, Kipton; Tretiak, Sergei; Isayev, Olexandr; Roitberg, Adrian E.

Isotypic Transformation Principle in Molecular Crystals. Analysis of Supramolecular Architecture of Fluorinated Benzenes and Pyridines

CRYSTAL GROWTH & DESIGN

IF3.4

2018-06-08

PREAI

Shishkin, Oleg, V; Merz, Klaus; Vasylyeva, Vera; Zubatyuk, Roman, I

Structure of adducts of isoindolo[2,1-a]benzimidazole derivatives with maleimides 异吲哚并 [2，1-a] 苯并咪唑衍生物与马来酰亚胺的加合物的结构

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2015-03-01

PREAI

Korolev, Oleksandr; Yegorova, Tatyana; Levkov, Igor; Malytskyy, Volodymyr; Shishkin, Oleg; Zubatyuk, Roman; Palamarchuk, Genadiy; Vedrenne, Marc; Baltas, Michel; Voitenko, Zoia

Trimethyltrioxane (Paraldehyde) and Its Halomethanes Complexes: Crystallization, Structures, and Analysis of Packing Motifs

CRYSTAL GROWTH & DESIGN

IF3.4

2014-07-30

PREAI

Yufit, D. S.; Shishkin, O. V.; Zubatyuk, R. I.; Howard, J. A. K.

Role of CHF2- and CF3-Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene

CRYSTAL GROWTH & DESIGN

IF3.4

2014-05-23

PREAI

Merz, Klaus; Evers, Mathies V.; Uhl, Felix; Zubatyuk, Roman I.; Shishkin, Oleg V.