Computational Methodology: ANI-2x data set is based on GDB-11 , ChEMBL , S66x8[146] data sets, and additional randomly-generated amino acids and dipeptides to build the data sets. Similar active learning processes as previous ANI datasets are used to generate non-equilibrium geometries with refinement on torsion, non-bonded interaction, and bulk water. The obtained conformers are labeled with energies and forces at ωB97X/6-31G* level of theory using Gaussian 09.