Milica Todorovic

Assistant Professor, Materiaalitekniikka (Kone- ja materiaalitekniikan laitos)

milica.todorovic@utu.fi

+358 29 450 3619

+358 50 535 9519

Office: 302

My phone number is +358 50 331 0029.

ORCID identifier: https://orcid.org/0000-0003-0028-0105

ORCID record

ResearcherID K-3350-2014

Google Scholar

Areas of expertise

computational materials science; first principles simulations; hybrid organic/inorganic materials; surface science; artificial intelligence; data science; Bayesian optimization

Research

My research focuses of first-principles simulations of advanced materials, with the objective to optimize their functional properties and performance in devices. The latest algorithms from computer science and artificial intelligence allow me to pursue data-smart approaches to materials design. In addition to materials science, physics and chemistry research, I have implemented data-driven solutions across disciplines, from aerosol research to chemical engineering bio-based materials, from computation to experiment.

Teaching

I teach computational science courses for the MSc programme in Materials Engineering. I also teach the interdisciplinary MSc course "Machine Learning for Materials Science".

Publications

Compositional engineering of perovskites with machine learning (2022)
- Physical Review Materials
Laakso Jarno, Todorovic Milica, Li Jingrui, Zhang Guo-Xu, Rinke Patrick
(Refereed journal article or data article (A1))
Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111) (2022)
- Physical Review B
Järvi Jari, Todorovic Milica, Rinke Patrick
(Refereed journal article or data article (A1))
Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models (2022)
- MRS Bulletin
Jin Soo-Ah, Kämäräinen Tero, Rinke Patrick, Rojas Orlando J., Todorovic Milica
(Refereed journal article or data article (A1))
Machine Learning Optimization of Lignin Properties in Green Biorefineries (2022)
- ACS Sustainable Chemistry and Engineering
Löfgren Joakim, Tarasov Dmitry, Koitto Taru, Rinke Patrick, Balakshin Mikhail, Todorović Milica
(Refereed journal article or data article (A1))
Machine learning sparse tight-binding parameters for defects (2022)
- npj Computational Materials
Schattauer Christoph, Todorović Milica, Ghosh Kunal, Rinke Patrick, Libisch Florian
(Refereed journal article or data article (A1))
Molecular Conformer Search with Low-Energy Latent Space (2022)
- Journal of Chemical Theory and Computation
Guo Xiaomi, Fang Lincan, Xu Yong, Duan Wenhui, Rinke Patrick, Todorović Milica, Chen Xi
(Refereed journal article or data article (A1))
Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study (2022)
- ACS Applied Materials and Interfaces
Fangnon Azimatu, Dvorak Marc, Havu Ville, Todorović Milica, Li Jingrui, Rinke Patrick
(Refereed journal article or data article (A1))
Roadmap on Machine learning in electronic structure (2022)
- Electronic Structure
Kulik H.J., Hammerschmidt T., Schmidt J., Botti S., Marques M.A.L., Boley M., Scheffler M., Todorović M., Rinke P., Oses C., Smolyanyuk A., Curtarolo S., Tkatchenko A., Bartók A.P., Manzhos S., Ihara M., Carrington T., Behler J., Isayev O., Veit M., Grisafi A., Nigam J., Ceriotti M., Schütt K.T., Westermayr J., Gastegger M., Maurer R.J., Kalita B., Burke K., Nagai R., Akashi R., Sugino O., Hermann J., Noé F., Pilati S., Draxl C., Kuban M., Rigamonti S., Scheidgen M., Esters M., Hicks D., Toher C., Balachandran P.V., Tamblyn I., Whitelam S., Bellinger C., Ghiringhelli L.M.
(Refereed journal article or data article (A1))
Efficient Amino Acid Conformer Search with Bayesian Optimization (2021)
- Journal of Chemical Theory and Computation
Fang L, Makkonen E, Todorovic M, Rinke P, Chen X
(Refereed journal article or data article (A1))
Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization (2021)
- Machine Learning: Science and Technology
Stuke Annika, Rinke Patrick, Todorovic Milica
(Refereed journal article or data article (A1))
Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations (2021)
- Advanced Functional Materials
Järvi Jari, Alldritt Benjamin, Krejci Ondrej, Todorovic Milica, Liljeroth Peter, Rinke Patrick
(Refereed journal article or data article (A1))
Predicting gas-particle partitioning coefficients of atmospheric molecules with machine learning (2021)
- Atmospheric Chemistry and Physics
Lumiaro Emma, Todorovic Milica, Kurten Theo, Vehkamäki Hanna, Rinke Patrick
(Refereed journal article or data article (A1))
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules (2020)
- Scientific Data
Stuke A, Kunkel C, Golze D, Todorovic M, Margraf JT, Reuter K, Rinke P, Oberhofer H
(Refereed journal article or data article (A1))
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine-Learning-Assisted Structure Search (2020)
- Advanced Science
Egger AT, Hormann L, Jeindl A, Scherbela M, Obersteiner V, Todorovic M, Rinke P, Hofmann OT
(Refereed journal article or data article (A1))
Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization (2020)
- Beilstein Journal of Nanotechnology
Järvi J, Rinke P, Todorović M
(Refereed journal article or data article (A1))
Bayesian inference of atomistic structure in functional materials (2019)
- npj Computational Materials
Todorovic M, Gutmann MU, Corander J, Rinke P
(Refereed journal article or data article (A1))
Chemical diversity in molecular orbital energy predictions with kernel ridge regression (2019)
- Journal of Chemical Physics
Stuke A, Todorovic M, Rupp M, Kunkel C, Ghosh K, Himanen L, Rinke P
(Refereed journal article or data article (A1))
Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra (2019)
- Advanced Science
Ghosh K, Stuke A, Todorovic M, Jorgensen PB, Schmidt MN, Vehtari A, Rinke P
(Refereed journal article or data article (A1))