Fig. 8: Training and test set compounds used in this study.
From: Data-driven analysis of the number of Lennard–Jones types needed in a force field
Training and Test Sets 1 are indicated by the headers. Training Set 2 molecules are designated by the orange squares, and Test Set 2 comprises all molecules on a white background. A SMILES string for each molecule is given under the chemical structure, and the SMILES strings are provided as a text file (Supplementary Data 3) in the Supporting Information.
