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Edmond – the Open Research Data Repository of the Max Planck Society

Edmond is a research data repository for Max Planck researchers. It is the place to store completed datasets of research data with open access. Edmond serves the publication of research data from all disciplines and offers scientists the ability to create citable research objects.

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1 to 10 of 206,544 Results

Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' Jul 18, 2025 Krueger, Matteo; Berkemeier, Thomas, 2025, "Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'", https://doi.org/10.17617/3.GIKHJL, Edmond, V2 We propose a novel approach to predict saturation vapor pressures using group contribution-assisted graph convolutional neural networks (GC2NN), which use both, molecular descriptors like molar mass and functional group counts, as well as molecular graphs containing atom and bond features, as representations of molecular structure. Molecular graphs...
adGC2NN_win.exe Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' Windows Executable - 182.2 MB - MD5: da088f6eba8c69fc58c9b4bee119601c Executable model application for Windows
code.zip Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' ZIP Archive - 91.3 KB - MD5: 5613a4d3f5be177c05e84384c7e8dac0 Source code and example script
model_comparison.zip Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' ZIP Archive - 93.4 KB - MD5: 0116a25cff204b0766be334a22a98774 Vapor pressure predictions from other methods for comparison (OHE-CNN, EPI-suite, SIMPOL, EVAPORATION)
preprocessed_data.zip Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' ZIP Archive - 2.1 MB - MD5: ae72f51d8b1c6c03e6242a31db6fab11 Pre-processed input data and test sets
raw_data.zip Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' ZIP Archive - 101.7 KB - MD5: b597682e33826434d232dd24fe08daac Original data sets (Naef, pubchem)
testset_predictions.zip Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)' ZIP Archive - 33.1 KB - MD5: b2d2f9f36cb92f06d502f2a2d0f10e05 Test set predictions and errors of final models
EcoWalker robot setup documentation Jul 18, 2025 Kiss, Bernadett Nicolette; Keating, Luke; Jin, Tianyi; Badri-Spröwitz, Alexander, 2025, "EcoWalker robot setup documentation", https://doi.org/10.17617/3.LXYCXY, Edmond, V1 Instructions for reproducing the EcoWalker robot setup.
EcoWalker_robot_documentation_v0.pdf Jul 18, 2025 - EcoWalker robot setup documentation Adobe PDF - 236.1 MB - MD5: ac376940c0fa172d796434b509cde8dc Setup instructions for the EcoWalker robot setup
Assessing the effect of social contact structure on the impact of pneumococcal conjugate vaccines Jul 18, 2025 Wong, Anabelle, 2024, "Assessing the effect of social contact structure on the impact of pneumococcal conjugate vaccines", https://doi.org/10.17617/3.RIGYAK, Edmond, V3 This project uses a deterministic, age-structured, Susceptible-Colonized transmission model to investigate the effect of social contact structure on the dynamics of vaccine impact and serotype replacement following pneumococcal conjugate vaccines (PCVs). Please see README.md for more details. For contact matrices, this project uses the data publish...

Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

Jul 18, 2025

Krueger, Matteo; Berkemeier, Thomas, 2025, "Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'", https://doi.org/10.17617/3.GIKHJL, Edmond, V2

We propose a novel approach to predict saturation vapor pressures using group contribution-assisted graph convolutional neural networks (GC2NN), which use both, molecular descriptors like molar mass and functional group counts, as well as molecular graphs containing atom and bond features, as representations of molecular structure. Molecular graphs...

adGC2NN_win.exe

Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

Windows Executable - 182.2 MB -

Executable model application for Windows

code.zip

Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

ZIP Archive - 91.3 KB -

Source code and example script

model_comparison.zip

Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

ZIP Archive - 93.4 KB -

Vapor pressure predictions from other methods for comparison (OHE-CNN, EPI-suite, SIMPOL, EVAPORATION)

preprocessed_data.zip

Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

ZIP Archive - 2.1 MB -

Pre-processed input data and test sets

raw_data.zip

Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

ZIP Archive - 101.7 KB -

Original data sets (Naef, pubchem)

testset_predictions.zip

Jul 18, 2025 - Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'

ZIP Archive - 33.1 KB -

Test set predictions and errors of final models

EcoWalker robot setup documentation

Jul 18, 2025

Kiss, Bernadett Nicolette; Keating, Luke; Jin, Tianyi; Badri-Spröwitz, Alexander, 2025, "EcoWalker robot setup documentation", https://doi.org/10.17617/3.LXYCXY, Edmond, V1

Instructions for reproducing the EcoWalker robot setup.

EcoWalker_robot_documentation_v0.pdf

Jul 18, 2025 - EcoWalker robot setup documentation

Adobe PDF - 236.1 MB -

Setup instructions for the EcoWalker robot setup

Assessing the effect of social contact structure on the impact of pneumococcal conjugate vaccines

Jul 18, 2025

Wong, Anabelle, 2024, "Assessing the effect of social contact structure on the impact of pneumococcal conjugate vaccines", https://doi.org/10.17617/3.RIGYAK, Edmond, V3

This project uses a deterministic, age-structured, Susceptible-Colonized transmission model to investigate the effect of social contact structure on the dynamics of vaccine impact and serotype replacement following pneumococcal conjugate vaccines (PCVs). Please see README.md for more details. For contact matrices, this project uses the data publish...

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