Milica Todorovic
Contingent Worker
Contingent Worker
T304 Dept. Applied Physics
I run the machine learning research projects of the Computational Electronic Structure Theory (CEST) group at Aalto University. We are interfacing machine learning algorithms with quantum mechanical simulations of materials with the aim to optimise material functionality. In particular, we seek to improve the performance of organic and inorganic components in solar cell devices. See more about our research on optimising organic/inorganic interfaces and data-driven materials science.
Full researcher profile
https://research.aalto.fi/...
Forskningsgrupp
- Computational Electronic Structure Theory, Visitor (Faculty)
Publikationer
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen
2023
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models
Soo Ah Jin, Tero Kämäräinen, Patrick Rinke, Orlando J. Rojas, Milica Todorovic
2022
MRS Bulletin
Roadmap on Machine learning in electronic structure
H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schütt, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli
2022
Electronic Structure
Compositional engineering of perovskites with machine learning
Jarno Laakso, Milica Todorovic, Jingrui Li, Guo-Xu Zhang, Patrick Rinke
2022
Physical Review Materials
Machine learning sparse tight-binding parameters for defects
Christoph Schattauer, Milica Todorović, Kunal Ghosh, Patrick Rinke, Florian Libisch
2022
npj Computational Materials
Efficient Amino Acid Conformer Search with Bayesian Optimization
Lincan Fang, Esko Makkonen, Milica Todorović, Patrick Rinke, Xi Chen
2021
Journal of Chemical Theory and Computation
Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations
Jari Järvi, Benjamin Alldritt, Ondřej Krejčí, Milica Todorović, Peter Liljeroth, Patrick Rinke
2021
Advanced Functional Materials
Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization
Annika Stuke, Patrick Rinke, Milica Todorovic
2021
Machine Learning: Science and Technology
Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization
Jari Jarvi, Patrick Rinke, Milica Todorovic
2020
Beilstein Journal of Nanotechnology
Bayesian Optimization Structure Search (BOSS)
Joakim Löfgren, Milica Todorovic, Patrick Rinke, Henri Paulamäki, Arttu Tolvanen, Ville Parkkinen, Ulpu Remes, Nuutti Sten
2020