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README.md
README.md
cross_validation_lkrr_WL5_only_H_mpi_extra_parallel_fill.py
data_segmentation.py
emlm.py
krr.py
lkrr_v2.py
mlm.py
preproc.py
refpointselection.py
train_emlm_only_H.py
train_krr_only_H.py
train_mlm_only_H.py
validate_emlm_only_H.py
validate_krr_only_H.py
validate_lkrr_1.py
validate_mlm_only_H.py
README.md
chirality.py
energies_from_log.py
fractal.py
ghecom_pocket.py
gnm_modes.py
graph_propagation.py
m25_cluster_graph.py
make_description_cluster.py
ricci.py
weisfeiler_lehman.py
Kernels and Graphs on M25 + H
Abstract
Codes 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.
Main Authors
Format
Dataset
Published
2023
Subjects
Publication in research information system
Publisher
University of Jyväskylä
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202306073595Use this for linking
DOI
https://doi.org/10.17011/jyx/dataset/87521
Language
English
Is part of publication
Pihlajamäki, Antti; Kärkkäinen, Tommi; Malola, Sami; Häkkinen, Hannu. (2023). Kernels and Graphs on M25 + H (parent repository). University of Jyväskylä. https://doi.org/10.17011/jyx/dataset/87525
Citation
- Pihlajamäki, Antti; Kärkkäinen, Tommi; Malola, Sami; Häkkinen, Hannu. Kernels and Graphs on M25 + H. V. 31.3.2023. University of Jyväskylä. 10.17011/jyx/dataset/87521
License
Funder(s)
Suomen Akatemia
Academy of Finland
Funding program(s)
Others, AoF
Muut, SA
CopyrightPihlajamäki, Antti and University of Jyväskylä