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Igor Poltavsky
Igor Poltavsky
PostDoc
Verified email at uni.lu
Title
Cited by
Cited by
Year
Machine learning of accurate energy-conserving molecular force fields
S Chmiela, A Tkatchenko, HE Sauceda, I Poltavsky, KT Schütt, KR Müller
Science advances 3 (5), e1603015, 2017
13112017
Machine learning force fields
OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ...
Chemical Reviews 121 (16), 10142-10186, 2021
10642021
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
3402019
sGDML: Constructing accurate and data efficient molecular force fields using machine learning
S Chmiela, HE Sauceda, I Poltavsky, KR Müller, A Tkatchenko
Computer Physics Communications 240, 38-45, 2019
2412019
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces
HE Sauceda, S Chmiela, I Poltavsky, KR Müller, A Tkatchenko
The Journal of chemical physics 150 (11), 2019
1282019
Machine learning force fields: Recent advances and remaining challenges
I Poltavsky, A Tkatchenko
The journal of physical chemistry letters 12 (28), 6551-6564, 2021
972021
Quantum tunneling of thermal protons through pristine graphene
I Poltavsky, L Zheng, M Mortazavi, A Tkatchenko
The Journal of Chemical Physics 148 (20), 2018
662018
Modeling quantum nuclei with perturbed path integral molecular dynamics
I Poltavsky, A Tkatchenko
Chemical science 7 (2), 1368-1372, 2016
452016
Thermodynamics of low-dimensional spin-1 2 Heisenberg ferromagnets in an external magnetic field within a Green function formalism
TN Antsygina, MI Poltavskaya, II Poltavsky, KA Chishko
Physical Review B—Condensed Matter and Materials Physics 77 (2), 024407, 2008
382008
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules
V Vassilev-Galindo, G Fonseca, I Poltavsky, A Tkatchenko
The Journal of Chemical Physics 154 (9), 2021
362021
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag (111)
RJ Maurer, W Liu, I Poltavsky, T Stecher, H Oberhofer, K Reuter, ...
Physical review letters 116 (14), 146101, 2016
312016
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
G Fonseca, I Poltavsky, V Vassilev-Galindo, A Tkatchenko
The Journal of Chemical Physics 154 (12), 2021
282021
Thermodynamics of quasi-one-dimensional deposits on carbon nanobundles
TN Antsygina, II Poltavsky, KA Chishko, TA Wilson, OE Vilches
Low temperature physics 31 (12), 1007-1016, 2005
232005
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
A Kabylda, V Vassilev-Galindo, S Chmiela, I Poltavsky, A Tkatchenko
nature communications 14 (1), 3562, 2023
212023
Thermodynamics of low-dimensional adsorption in grooves, on the outer surface, and in interstitials of a closed-ended carbon nanotube bundle
TN Antsygina, II Poltavsky, KA Chishko
Physical Review B—Condensed Matter and Materials Physics 74 (20), 205429, 2006
192006
Construction of machine learned force fields with quantum chemical accuracy: Applications and chemical insights
HE Sauceda, S Chmiela, I Poltavsky, KR Müller, A Tkatchenko
Machine Learning Meets Quantum Physics, 277-307, 2020
182020
Stability of functionalized platform molecules on Au (111)
T Jasper-Tönnies, I Poltavsky, S Ulrich, T Moje, A Tkatchenko, R Herges, ...
The Journal of Chemical Physics 149 (24), 2018
162018
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials
I Poltavsky, RA DiStasio, A Tkatchenko
The Journal of Chemical Physics 148 (10), 2018
152018
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
M Gallegos, V Vassilev-Galindo, I Poltavsky, Á Martín Pendás, ...
Nature Communications 15 (1), 4345, 2024
122024
Lattice dynamics and heat capacity of a two-dimensional monoatomic crystal on a substrate
TN Antsygina, II Poltavsky, MI Poltavskaya, KA Chishko
Low Temperature Physics 28 (6), 442-451, 2002
122002
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Articles 1–20