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Onur Çaylak
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Electronic excitations in complex molecular environments: Many-body green’s functions theory in VOTCA-XTP
J Wehner, L Brombacher, J Brown, C Junghans, O Çaylak, Y Khalak, ...
Journal of chemical theory and computation 14 (12), 6253-6268, 2018
392018
Evolutionary approach to constructing a deep feedforward neural network for prediction of electronic coupling elements in molecular materials
O Caylak, A Yaman, B Baumeier
Journal of chemical theory and computation 15 (3), 1777-1784, 2019
362019
Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP
G Tirimbò, V Sundaram, O Çaylak, W Scharpach, J Sijen, C Junghans, ...
The Journal of Chemical Physics 152 (11), 2020
272020
Excited-state geometry optimization of small molecules with many-body Green’s functions theory
O Çaylak, B Baumeier
Journal of Chemical Theory and Computation 17 (2), 879-888, 2021
192021
Wasserstein metric for improved quantum machine learning with adjacency matrix representations
O Çaylak, OA von Lilienfeld, B Baumeier
Machine Learning: Science and Technology 1 (3), 03LT01, 2020
162020
Glassy dynamics from generalized mode-coupling theory: Existence and uniqueness of solutions for hierarchically coupled integro-differential equations
RA Biezemans, S Ciarella, O Çaylak, B Baumeier, LMC Janssen
Journal of Statistical Mechanics: Theory and Experiment 2020 (10), 103301, 2020
102020
Meta-control of social learning strategies
A Yaman, N Bredeche, O Çaylak, JZ Leibo, SW Lee
PLoS computational biology 18 (2), e1009882, 2022
82022
Machine Learning of Quasiparticle Energies in Molecules and Clusters
O Çaylak, B Baumeier
72021
A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory
G Tirimbo, O Çaylak, B Baumeier
NeurIPS, Machine Learning for Molecules Workshop, 2020
22020
Existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics
B Baumeier, O Çaylak, C Mercuri, M Peletier, G Prokert, W Scharpach
arXiv preprint arXiv:2011.10542, 2020
12020
Electronic Structure Calculations and Machine Learning: from Theory to Multiscale Applications
O Caylak
2023
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