Linja, Joakim; Hämäläinen, Joonas; Kärkkäinen, Tommi; Nieminen, Paavo. (2020). Au38Q MBTR-K3. V. 11.11.2020. Zenodo.

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

All authorsLinja, Joakim; Hämäläinen, Joonas; Kärkkäinen, Tommi; Nieminen, Paavo

FundersResearch Council of Finland


Availability and identifiers

AvailabilityDirect download

Publication year2020

Persistent identifiers of the datasetdoi:10.5281/zenodo.4268064

DOI identifier in original repository

Description of the dataset

DescriptionThe dataset contains nine variants of the same idea. In each, an observation refers to a MBTR description of the structural angles of the Au38Q hybrid nanoparticle of a single timestep in a DFT simulation and the potential energy of the said nanoparticle at the timestep. The input space is the MBTR description and the output space is the potential energy. Features refer to the output of the MBTR descriptor, here used as the input.

We used three different numbers of observations and three different numbers of descriptor accuracies. Regarding the the number of observations, we used RS-maximin to find out the most different observations available and used the first 4000 and first 8000 as the selections in 4k and 8k variants. Regarding the number of features, we used different descriptor accuracy values [2,10,100] that produced descriptors of lengths [80,400,4000]. This allowed the number of features to represent the data description resolution. Downsampling of the number of features from 4000 to lower numbers was not used.

Further details are presented in paper Do Randomized Algorithms Improve the Efficiency of
Minimal Learning Machine? by Linja et al.


Free keywordsMachine learning; Regression; Many Body Tensor Representation; MBTR; Hybrid nanoparticles

Keywords (YSO)machine learningregression analysis

Fields of science113 Computer and information sciences

Follow-up groupsLearning and Cognitive Sciences (Faculty of Information Technology IT) LEACSHuman and Machine based Intelligence in Learning (Faculty of Information Technology IT) HUMBLEDegree Education (Faculty of Information Technology IT) TUTKComputing Education Research (Faculty of Information Technology IT) CEREngineering (Faculty of Information Technology IT) OHTE; Formerly Software and Communications Engineering

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