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

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