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 | 41 | 2018 |
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 | 37 | 2019 |
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 | 28 | 2020 |
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 | 21 | 2021 |
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 | 16 | 2020 |
Meta-control of social learning strategies A Yaman, N Bredeche, O Çaylak, JZ Leibo, SW Lee PLoS computational biology 18 (2), e1009882, 2022 | 10 | 2022 |
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 | 10 | 2020 |
Machine learning of quasiparticle energies in molecules and clusters O Caylak, B Baumeier Journal of Chemical Theory and Computation 17 (8), 4891-4900, 2021 | 7 | 2021 |
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 | 2 | 2020 |
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 | 1 | 2020 |
Electronic Structure Calculations and Machine Learning: from Theory to Multiscale Applications O Caylak | | 2023 |