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I

Igor Poltavsky

university of luxembourg

15H指数
50论文数
2.5K被引数
收录论文 24
发表时间
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aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materialsaims-PAX：并行主动探索加速构建用于分子和材料的机器学习力场
errJournal of Chemical Information and Modeling
IF5.3
err2026-04-08
err0
errOAAI
errTobias Henkes; Shubham Sharma; Alexandre Tkatchenko; Mariana Rossi; Igor Poltavsky
err分享
err收藏
Atomic orbits in molecules and materials for improving machine learning force fields分子和材料中的原子轨道用于改进机器学习力场
errmachine learning science and technology
IF0
err2025-07-16
err0
PREAI
errAnton Charkin-Gorbulin; Artem Kokorin; Huziel E Sauceda; Stefan Chmiela; Claudio Quarti; David Beljonne; Alexandre Tkatchenko; Igor Poltavsky
err分享
err收藏
Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-07-14
err3
errOAAI
errSlootman, E.; Poltavsky, I.; Shinde, R.; Cocomello, J.; Moroni, S.; Tkatchenko, A.; Filippi, C.
err分享
err收藏
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors来自真实空间化学描述符的精确机器学习的可解释化学人工智能
errNATURE COMMUNICATIONS
IF15.7
err2024-05-21
err5
errOAAI
errGallegos, Miguel; Vassilev-Galindo, Valentin; Poltavsky, Igor; Martin Pendas, Angel; Tkatchenko, Alexandre
err分享
err收藏
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields under the Microscope
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-11-27
err6
errOAAI
errFonseca, Gregory; Poltavsky, Igor; Tkatchenko, Alexandre
err分享
err收藏
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules (vol 14, 3562, 2023)
errNATURE COMMUNICATIONS
IF15.7
err2023-07-11
err0
errOAAI
errKabylda, Adil; Vassilev-Galindo, Valentin; Chmiela, Stefan; Poltavsky, Igor; Tkatchenko, Alexandre
err分享
err收藏
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
errNATURE COMMUNICATIONS
IF15.7
err2023-06-15
err14
errOAAI
errKabylda, Adil; Vassilev-Galindo, Valentin; Chmiela, Stefan; Poltavsky, Igor; Tkatchenko, Alexandre
err分享
err收藏
Modeling molecular ensembles with gradient-domain machine learning force fields
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err12
errOAAI
errMaldonado, Alex M.; Poltavsky, Igor; Vassilev-Galindo, Valentin; Tkatchenko, Alexandre; Keith, John A.
err分享
err收藏
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-03-22
err20
errOAAI
errFonseca, Gregory; Poltavsky, Igor; Vassilev-Galindo, Valentin; Tkatchenko, Alexandre
err分享
err收藏
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules机器学习力场在再现柔性分子势能面中的挑战
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-03-03
err33
errOAAI
errVassilev-Galindo, Valentin; Fonseca, Gregory; Poltavsky, Igor; Tkatchenko, Alexandre
err分享
err收藏
Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-01-08
err8
errOAAI
errPoltaysky, Igor; Kapil, Venkat; Ceriotti, Michele; Kim, Kwang S.; Tkatchenko, Alexandre
err分享
err收藏
sGDML: Constructing accurate and data efficient molecular force fields using machine learningsGDML: 使用机器学习构建准确且数据高效的分子力场
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2019-07-01
err173
errOAAI
errChmiela, Stefan; Sauceda, Huziel E.; Poltavsky, Igor; Mueller, Klaus-Robert; Tkatchenko, Alexandre
err分享
err收藏
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-03-18
err108
errOAAI
errSauceda, Huziel E.; Chmiela, Stefan; Poltavsky, Igor; Mueller, Klaus-Robert; Tkatchenko, Alexandre
err分享
err收藏
i-PI 2.0: A universal force engine for advanced molecular simulations
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2019-03-01
err273
errOAAI
errKapil, Venkat; Rossi, Mariana; Marsalek, Ondrej; Petraglia, Riccardo; Litman, Yair; Spura, Thomas; Cheng, Bingqing; Cuzzocrea, Alice; Meissner, Robert H.; Wilkins, David M.; Helfrecht, Benjamin A.; Juda, Przemyslaw; Bienvenue, Sebastien P.; Fang, Wei; Kessler, Jan; Poltavsky, Igor; Vandenbrande, Steven; Wieme, Jelle; Corminboeuf, Clemence; Kuehne, Thomas D.; Manolopoulos, David E.; Markland, Thomas E.; Richardson, Jeremy O.; Tkatchenko, Alexandre; Tribello, Gareth A.; Van Speybroeck, Veronique; Ceriotti, Michele
err分享
err收藏
Stability of functionalized platform molecules on Au(111)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-12-27
err15
errOAAI
errJasper-Toennies, Torben; Poltavsky, Igor; Ulrich, Sandra; Moje, Tobias; Tkatchenko, Alexandre; Herges, Rainer; Berndt, Richard
err分享
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Quantum tunneling of thermal protons through pristine graphene
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-05-31
err48
errOAAI
errPoltavsky, Igor; Zheng, Limin; Mortazavi, Majid; Tkatchenko, Alexandre
err分享
err收藏
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-12-06
err11
errOAAI
errPoltavsky, Igor; DiStasio, Robert A., Jr.; Tkatchenko, Alexandre
err分享
err收藏
Machine learning of accurate energy-conserving molecular force fields精确能量保存分子力场的机器学习
errSCIENCE ADVANCES
IF12.5
err2017-05-05
err896
errOAAI
errChmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.; Poltavsky, Igor; Schuett, Kristof T.; Mueller, Klaus-Robert
err分享
err收藏
Tuning Intermolecular Interactions with Nanostructured Environments
errCHEMISTRY OF MATERIALS
IF7
err2016-11-14
err9
PREAI
errChattopadhyaya, Mausumi; Hermann, Jan; Poltavsky, Igor; Tkatchenko, Alexandre
err分享
err收藏
Modeling quantum nuclei with perturbed path integral molecular dynamics
errCHEMICAL SCIENCE
IF7.4
err2016-01-01
err35
errOAAI
errPoltavsky, Igor; Tkatchenko, Alexandre
err分享
err收藏

研究方向

暂时未获取到该数据
合作学者
合作期刊
K
Kwang S. Kim
H 指数: 122 · 论文数: 1.1K
D
David Beljonne
H 指数: 109 · 论文数: 837
V
Véronique Van Speybroeck
H 指数: 92 · 论文数: 827
A
Alexandre Tkatchenko
H 指数: 82 · 论文数: 513
郑
郑利民 (Limin Zheng)
H 指数: 76 · 论文数: 392
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