The ANI-2x data set is used to train the ANI-2x ML model and contains 8.9 million nonequilibrium neutral singlet molecules with seven chemical elements (H, C, N, O, S, F, Cl) compared to its predecessor ANI-1x with compounds comprising only four elements (H, C, N, O), thus enabling wider ability on drug discovery and biomolecules. Different from previous ANI datasets, ANI-2x uses S66x8 data set to improve non-bonded interactions and a new type of sampling to improve bulk water.