. 2019 Jul 9;10(36):8374–8383. doi: 10.1039/c9sc02677k

Table 1. Performance comparison of our density predictions approaches. The column labeled MD (exp) compares the calibrated MD predictions with the experimental values of our collection of 175 compounds. The column labeled DNN (MD) compares the DNN predictions with the 20 000 MD results of our test set: all errors (MAE, RMSE, ME, MaxAE) and the offset are given in kg m^–3.