Ghent University Research Data Community
Published June 1, 2024 | Version v1
Dataset Open

Chemperium database for: Geometric Deep Learning for Molecular Property Predictions with Chemical Accuracy Across Chemical Space

Authors/Creators

  • 1. ROR icon Ghent University

Description

The dataset and trained models for the submitted manuscript "Geometric Deep Learning for Molecular Property Prediction with Chemical Accuracy Across Chemical Space"

The trained models can be used in combination with the predict module in github.com/mrodobbe/chemperium. More information in README.md.

When using these datasets, refer directly to the manuscript: https://doi.org/10.1186/s13321-024-00895-0 

Files

chemperium-data.zip

Files (2.3 GB)

Name Size
md5:4e519b9a8478d7ccb5b8b2241c11f01d
2.3 GB Preview Download

Additional details

Software

Repository URL
https://github.com/mrodobbe/chemperium
Programming language
Python
Development Status
Active