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/...

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