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Milica Todorović
Milica Todorović
Assoc. Professor at University of Turku
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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
2452019
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
1202022
Bayesian inference of atomistic structure in functional materials
M Todorović, MU Gutmann, J Corander, P Rinke
Npj computational materials 5 (1), 35, 2019
1172019
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
922016
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
792019
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
742020
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
632008
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
612013
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
542015
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
532021
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
482021
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
462013
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
322020
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
232021
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
192022
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
192020
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
182023
Projective Preferential Bayesian Optimization
P Mikkola, M Todorović, J Järvi, P Rinke, S Kaski
International Conference on Machine Learning, 6884-6892, 2020
172020
Machine learning sparse tight-binding parameters for defects
C Schattauer, M Todorović, K Ghosh, P Rinke, F Libisch
npj Computational Materials 8 (1), 116, 2022
152022
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
132021
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Artikler 1–20