Kernels and Graphs on M25 + H

Pihlajamäki, Antti; Kärkkäinen, Tommi; Malola, Sami; Häkkinen, Hannu. (2023). Kernels and Graphs on M25 + H. V. 31.3.2023. University of Jyväskylä.

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

All authorsPihlajamäki, Antti; Kärkkäinen, Tommi; Malola, Sami; Häkkinen, Hannu

FundersResearch Council of Finland


Availability and identifiers

AvailabilityDirect download

Publication year2023

URN identifier in original repository

DOI identifier in original repository

URN identifier in JYX

DOI identifier in JYX

Description of the dataset

DescriptionCodes related to article "Graphs and Kernelized Learning Applied to Interactions of Hydrogen with Doped Gold Nanoparticle Electrocatalysts". There are two main types of codes: codes to transform a catalytic system of protected gold nanoparticle and a single hydrogen atom into a graph-based representation, and codes to run kernel-based machine learning methods to predict interaction energies between the nanoparticle and the hydrogen atom.

This is a snapshot of the code dataset that has been taken on 06.06.2023. A more detailed description of the data and the address to the GitLab repository for the latest version of the code can be found from the parent dataset of this data publication.


Free keywordsmachine learning, graphs, kernels, catalysis, nanoparticles, clusters, gold,

Keywords (YSO)machine learningcatalysiscatalystsnanoparticlesnanomaterialsnanosciences

Fields of science114 Physical sciences116 Chemical sciences113 Computer and information sciences

Follow-up groupsNanoscience Center (Department of Physics PHYS, JYFL) (Faculty of Mathematics and Science) (Department of Chemistry CHEM) (Department of Biological and Environmental Science BIOENV) NSCEngineering (Faculty of Information Technology IT) OHTE; Formerly Software and Communications EngineeringHuman and Machine based Intelligence in Learning (Faculty of Information Technology IT) HUMBLE

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

Projects related to dataset

Last updated on 2024-04-04 at 14:23