Supplementary data for the article "Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions"


Hyttinen, Noora. (2022). Supplementary data for the article "Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions". University of Jyväskylä. https://doi.org/10.17011/jyx/dataset/83604.


JYU authors: 
  • Contact person (yes/no): Yes

All authors: Hyttinen, Noora

Funders: Research Council of Finland

Right-holders: 


Availability and identifiers

Availability: Direct download

Publication year: 2022

URN identifier in original repository: http://urn.fi/URN:NBN:fi:jyu-202210194924

DOI identifier in original repository: https://doi.org/10.17011/jyx/dataset/83604

URN identifier in JYX: http://urn.fi/URN:NBN:fi:jyu-202210194924

DOI identifier in JYX: https://doi.org/10.17011/jyx/dataset/83604


Description of the dataset

Description: The data set contains the supplementary data of the article "Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions" published in J. Phys. Chem. Lett., https://doi.org/10.1021/acs.jpclett.2c02612. The data includes:
- A machine learning (EMLM) model for predicting chemical potentials of individual conformers of multifunctional organic compounds calculated by the COSMOtherm program
- COSMO-files used for training and testing the EMLM model
- Descriptors and chemical potentials used for the training and testing the model

Language: English

Free keywords: COSMO-RS; machine learning

Keywords (YSO): atmospheric sciences; machine learning

Fields of science: 116 Chemical sciences

Follow-up groups: Nanoscience Center (Department of Physics PHYS, JYFL) (Faculty of Mathematics and Science) (Department of Chemistry CHEM) (Department of Biological and Environmental Science BIOENV) NSC

Profiling area: Nanoscience Center (Department of Physics PHYS, JYFL) (Faculty of Mathematics and Science) (Department of Chemistry CHEM) (Department of Biological and Environmental Science BIOENV) NSC

Do you deal with data concerning special categories of personal data in your research?: No


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Last updated on 2024-04-04 at 14:22