Milica Todorovic
Visitor
Visitor
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/...
Phone number
+358503310029
Research groups
- Computational Electronic Structure Theory, Visitor (Faculty)
Publications
Active Learning of Molecular Data for Task-Specific Objectives
Kunal Ghosh, Milica Todorovic, Aki Vehtari, Patrick Rinke
2025
Journal of Chemical Physics
The search for sparse data in molecular datasets : Application of active learning to identify extremely low volatile organic compounds
Vitus Besel, Milica Todorović, Theo Kurtén, Hanna Vehkamäki, Patrick Rinke
2024
Journal of Aerosol Science
Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites : New Insight with Bayesian Optimization
Jingrui Li, Fang Pan, Guo-Xu Zhang, Zenghui Liu, Hua Dong, Dawei Wang, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Milica Todorović, Patrick Rinke
2024
Small Structures
Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules
Vitus Besel, Milica Todorović, Theo Kurtén, Patrick Rinke, Hanna Vehkamäki
2023
Scientific Data
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
Updates to the DScribe library : New descriptors and derivatives
Jarno Laakso, Lauri Himanen, Henrietta Homm, Eiaki V. Morooka, Marc O.J. Jäger, Milica Todorović, Patrick Rinke
2023
Journal of Chemical Physics
Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study
Azimatu Fangnon, Marc Dvorak, Ville Havu, Milica Todorović, Jingrui Li, Patrick Rinke
2022
ACS Applied Materials and Interfaces
Molecular Conformer Search with Low-Energy Latent Space
Xiaomi Guo, Lincan Fang, Yong Xu, Wenhui Duan, Patrick Rinke, Milica Todorović, Xi Chen
2022
Journal of Chemical Theory and Computation
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
Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111)
Jari Järvi, Milica Todorović, Patrick Rinke
2022
Physical Review B