Artificial Intelligence for Microscopic Structure Search

Rinke, Patrick (Principal investigator)
Geurts, Amber (Project Member)
Ghosh, Kunal (Project Member)
Himanen, Lauri (Project Member)
Li, Jingrui (Project Member)
Todorovic, Milica (Project Member)

Department of Applied Physics

15 Article

15 results

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2024
Enhancing Lignin-Carbohydrate Complexes Production and Properties With Machine Learning
Diment, D., Löfgren, J., Alopaeus, M., Stosiek, M., Cho, M., Xu, C., Hummel, M., Rigo, D., Rinke, P. & Balakshin, M., 25 Nov 2024, (E-pub ahead of print) In: ChemSusChem. e202401711.
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Machine-learning accelerated structure search for ligand-protected clusters
Fang, L., Laakso, J., Rinke, P. & Chen, X., 7 Mar 2024, In: Journal of Chemical Physics. 160, 9, p. 1-9 9 p., 094106.
Research output: Contribution to journal › Article › Scientific › peer-review
Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites : New Insight with Bayesian Optimization
Li, J., Pan, F., Zhang, G.-X., Liu, Z., Dong, H., Wang, D., Jiang, Z., Ren, W., Ye, Z.-G., Todorović, M. & Rinke, P., Nov 2024, In: Small Structures. 5, 11, 2400268.
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2023
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
Fang, L., Guo, X., Todorovic, M., Rinke, P. & Chen, X., 13 Feb 2023, In: Journal of Chemical Information and Modeling. 63, 3, p. 745-752 8 p.
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5 Citations (Scopus)

109 Downloads (Pure)
2022
Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111)
Järvi, J., Todorović, M. & Rinke, P., 15 May 2022, In: Physical Review B. 105, 19, p. 1-10 10 p., 195304.
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3 Citations (Scopus)

73 Downloads (Pure)
Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models
Jin, S. A., Kämäräinen, T., Rinke, P., Rojas, O. J. & Todorovic, M., 2022, In: MRS Bulletin. 47, 1, p. 29-37 9 p.
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5 Citations (Scopus)

98 Downloads (Pure)
Machine Learning Optimization of Lignin Properties in Green Biorefineries
Löfgren, J., Tarasov, D., Koitto, T., Rinke, P., Balakshin, M. & Todorović, M., 25 Jul 2022, In: ACS Sustainable Chemistry and Engineering. 10, 29, p. 9469-9479 11 p.
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24 Citations (Scopus)

169 Downloads (Pure)
Machine learning sparse tight-binding parameters for defects
Schattauer, C., Todorović, M., Ghosh, K., Rinke, P. & Libisch, F., 20 May 2022, In: npj Computational Materials. 8, 1, p. 1-11 11 p., 116.
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12 Citations (Scopus)

164 Downloads (Pure)
Molecular Conformer Search with Low-Energy Latent Space
Guo, X., Fang, L., Xu, Y., Duan, W., Rinke, P., Todorović, M. & Chen, X., 12 Jul 2022, In: Journal of Chemical Theory and Computation. 18, 7, p. 4574−4585
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4 Citations (Scopus)

103 Downloads (Pure)
2021
Efficient Amino Acid Conformer Search with Bayesian Optimization
Fang, L., Makkonen, E., Todorović, M., Rinke, P. & Chen, X., 9 Mar 2021, In: Journal of Chemical Theory and Computation. 17, 3, p. 1955–1966 12 p.
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33 Citations (Scopus)

249 Downloads (Pure)
Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization
Stuke, A., Rinke, P. & Todorovic, M., Sept 2021, In: Machine Learning: Science and Technology. 2, 3, 14 p., 035022.
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54 Citations (Scopus)

227 Downloads (Pure)
Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations
Järvi, J., Alldritt, B., Krejčí, O., Todorović, M., Liljeroth, P. & Rinke, P., 9 Aug 2021, In: Advanced Functional Materials. 31, 32, 8 p., 2010853.
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9 Citations (Scopus)

124 Downloads (Pure)
Predicting gas-particle partitioning coefficients of atmospheric molecules with machine learning
Lumiaro, E., Todorović, M., Kurten, T., Vehkamäki, H. & Rinke, P., 6 Sept 2021, In: Atmospheric Chemistry and Physics. 21, 17, p. 13227-13246 20 p.
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20 Citations (Scopus)

98 Downloads (Pure)
2020
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine-Learning-Assisted Structure Search
Egger, A. T., Hörmann, L., Jeindl, A., Scherbela, M., Obersteiner, V., Todorović, M., Rinke, P. & Hofmann, O. T., Aug 2020, In: Advanced Science. 7, 15, 7 p., 2000992.
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26 Citations (Scopus)

84 Downloads (Pure)
Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization
Jarvi, J., Rinke, P. & Todorovic, M., 19 Oct 2020, In: Beilstein Journal of Nanotechnology. 11, p. 1577-1589 13 p.
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Artificial Intelligence for Microscopic Structure Search

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