Deep learning spectroscopy: Neural networks for molecular excitation spectra K Ghosh, A Stuke, M Todorović, PB Jørgensen, MN Schmidt, A Vehtari, ... Advanced science 6 (9), 1801367, 2019 | 232 | 2019 |

Roadmap on machine learning in electronic structure HJ Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ... Electronic Structure 4 (2), 023004, 2022 | 102 | 2022 |

Bayesian inference of atomistic structure in functional materials M Todorović, MU Gutmann, J Corander, P Rinke Npj computational materials 5 (1), 35, 2019 | 91 | 2019 |

Submolecular imaging by noncontact atomic force microscopy with an oxygen atom rigidly connected to a metallic probe H Mönig, DR Hermoso, O Díaz Arado, M Todorović, A Timmer, ... ACS nano 10 (1), 1201-1209, 2016 | 89 | 2016 |

Chemical diversity in molecular orbital energy predictions with kernel ridge regression A Stuke, M Todorović, M Rupp, C Kunkel, K Ghosh, L Himanen, P Rinke The Journal of chemical physics 150 (20), 2019 | 76 | 2019 |

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules A Stuke, C Kunkel, D Golze, M Todorović, JT Margraf, K Reuter, P Rinke, ... Scientific data 7 (1), 58, 2020 | 69 | 2020 |

Pseudo-atomic orbitals as basis sets for the O (N) DFT code CONQUEST AS Torralba, M Todorović, V Brázdová, R Choudhury, T Miyazaki, ... Journal of Physics: Condensed Matter 20 (29), 294206, 2008 | 62 | 2008 |

Understanding Scanning Tunneling Microscopy Contrast Mechanisms on Metal Oxides: A Case Study H Mönig, M Todorovic, MZ Baykara, TC Schwendemann, L Rodrigo, ... ACS nano 7 (11), 10233-10244, 2013 | 59 | 2013 |

Atomic species identification at the (101) anatase surface by simultaneous scanning tunnelling and atomic force microscopy O Stetsovych, M Todorović, TK Shimizu, C Moreno, JW Ryan, CP León, ... Nature communications 6 (1), 7265, 2015 | 54 | 2015 |

Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization A Stuke, P Rinke, M Todorović Machine Learning: Science and Technology 2 (3), 035022, 2021 | 47 | 2021 |

Efficient Amino Acid Conformer Search with Bayesian Optimization L Fang, E Makkonen, M Todorović, P Rinke, X Chen Journal of chemical theory and computation 17 (3), 1955-1966, 2021 | 45 | 2021 |

Atom-specific forces and defect identification on surface-oxidized Cu (100) with combined 3D-AFM and STM measurements MZ Baykara, M Todorović, H Mönig, TC Schwendemann, Ö Ünverdi, ... Physical Review B 87 (15), 155414, 2013 | 44 | 2013 |

Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search AT Egger, L Hörmann, A Jeindl, M Scherbela, V Obersteiner, M Todorović, ... Advanced Science 7 (15), 2000992, 2020 | 32 | 2020 |

Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning E Lumiaro, M Todorović, T Kurten, H Vehkamäki, P Rinke Atmospheric Chemistry and Physics 21 (17), 13227-13246, 2021 | 19 | 2021 |

Detecting stable adsorbates of (1S)-camphor on Cu (111) with Bayesian optimization J Järvi, P Rinke, M Todorović Beilstein journal of nanotechnology 11 (1), 1577-1589, 2020 | 19 | 2020 |

Machine Learning Optimization of Lignin Properties in Green Biorefineries J Löfgren, D Tarasov, T Koitto, P Rinke, M Balakshin, M Todorovic ACS Sustainable Chemistry & Engineering 10 (29), 9469-9479, 2022 | 16 | 2022 |

Updates to the DScribe library: New descriptors and derivatives J Laakso, L Himanen, H Homm, EV Morooka, MOJ Jäger, M Todorović, ... The Journal of Chemical Physics 158 (23), 2023 | 13 | 2023 |

Integrating bayesian inference with scanning probe experiments for robust identification of surface adsorbate configurations J Järvi, B Alldritt, O Krejčí, M Todorović, P Liljeroth, P Rinke Advanced Functional Materials 31 (32), 2010853, 2021 | 13 | 2021 |

Projective Preferential Bayesian Optimization P Mikkola, M Todorović, J Järvi, P Rinke, S Kaski International Conference on Machine Learning, 6884-6892, 2020 | 13 | 2020 |

Density-functional theory study of gramicidin A ion channel geometry and electronic properties M Todorović, DR Bowler, MJ Gillan, T Miyazaki Journal of The Royal Society Interface 10 (89), 20130547, 2013 | 12 | 2013 |