Graph-based deep learning models for thermodynamic property prediction: The interplay between target definition, data distribution, featurization, and model architecture

This folder contains the formation energy of BDE-db, QM9, PC9, QMugs, and QMugs1.1 datasets by filtering (The training, test, and validation sets were randomly split in a ratio of 0.8, 0.1, and 0.1, respectively). The filtered process is described in the article "Graph-based deep learning models for thermodynamic property prediction: The interplay between target definition, data distribution, featurization, and model architecture" and the code can be found at https://github.com/chimie-paristech-CTM/thermo_GNN.After application of the filter procedure described in the article, final versions of the QM9 (127,007 data points), BDE-db (289,639 data points), PC9 (96,634 data points), QMugs (636,821 data points) and QMugs1.1 (70,546 data points) were obtained and used throughout this study.