Figure 1.

Examples of ANI potential relaxed torsion scan accuracy vs various levels of theory on the Sellers et al. torsion scan benchmark.⁴ (a) Accuracy of ANI-1x and ANI-1ccx (as presented in the ANI-1ccx⁵ work) compared against results from the complete torsion benchmark for the molecules containing the chemical elements C, H, N, and O. (b) Select torsional scan (represented by bold bonds) where OPLS3 experiences a large error in the barrier height and a false minima, but DFT and the DFT trained ANI-1x potential both perform well vs CCSD(T)/CBS. (c) Select torsion scan where DFT and the DFT trained ANI-1x potential perform with similar accuracy, but the transfer learning-based ANI-1ccx potential greatly outperforms the DFT-based models.