Milica Todorovic profile picture
Associate Professor, Materials Engineering


+358 29 450 3619
+358 50 535 9519

Areas of expertise

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


Head of the Modern Industrial Materials MSc track
MTEK0023 Data Visualisation and Analysis
MTEK0023 Simulations and New Materials
​​​​​​​MTEK0024 Machine Learning for Materials Science


I lead the Materials Informatics Laboratory group at UTU. My research combines aritifical intelligence algorithms and first-principles simulations with the objective to optimize functional materials and their performance in devices. At MIL, we purpuse data-driven solutions across disciplines, from aerosol research to chemical engineering bio-based materials, from computation to experiment. 

Vice-director of SUSMAT (Sustainable Materials and Manufacturing) UTU profiling area
Vice-chair of COST Action CA22154 - Data-driven Applications towards the Engineering of functional Materials: an Open Network (DAEMON) 


Sort by:

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.
(Vertaisarvioitu alkuperäisartikkeli tai data-artikkeli tieteellisessä aikakauslehdessä (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
(Vertaisarvioitu alkuperäisartikkeli tai data-artikkeli tieteellisessä aikakauslehdessä (A1))