The Sage dataset consisted of 1130 molecules which were retrieved from the public QCArchive server using qcfractal 0.15.8.1. These molecules were optimized using B3LYP-D3BJ/dzvp using Psi4 1.4. Due to computational expense, we randomly sampled 1 molecule per exercised torsion parameter which resulted in a total of 49 molecules. We list the 1130 molecules in SI Sec. For the categorical case where we generate GAFF labels, we took molecules from the chemical components dataset (CCD). We found that the entire set exercised 79 GAFF atom types, thus we used the first 70 molecules that covered these types and which could be successfully typed. We generated GAFF types using antechamber from the AmberTools17 distribution. Typing molecules with GAFF required a 3D representation of the molecules; we used RDKit 2020.09.1 to generate a PDB of each molecule using the CCD SMILES, and resorted to OpenBabel 3.1.1 for any failures. The molecules with their CCD ID, 2D representations, SMILES, mapped SMILES and resulting GAFF types are listed in the SI Sec. 2.