1 to 3 of 3 Results
Mar 22, 2024
Krueger, Matteo; Berkemeier, Thomas, 2023, "Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'", https://doi.org/10.17617/3.D5PCQK, Edmond, V3
The numerical compass (NC) method integrates kinetic models, global optimization, ensemble methods, and machine learning to identify experimental conditions with the greatest potential to constrain kinetic parameters. The approach is based on the quantification of model output va... |
Sep 29, 2023
Pathak, Swapneel Amit; Holt, Sam; Lang, Martin; Fangohr, Hans, 2023, "Supplementary material: Machine learning based classification of vector field configurations", https://doi.org/10.17617/3.KG33A1, Edmond, V1
The data set contains the supplementary material to support the paper: Machine learning based classification of vector field configurations. The dataset contains simulation files, scripts for data generation and a notebook which shows the steps undertaken to perform the study. Th... |
Jun 27, 2023
Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1
This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys... |