Fig. 5

Development of training success indicators with increasing train data size. a Improved learning of the SMILES syntax with growing training data size. The percentages of valid and invalid SMILES add up to 100%. The dataset index refers to Table 1. b Average Tanimoto similarity (right, orange) and percentage of structures with Tanimoto 1.0 similarity (left, blue) of valid SMILES predictions for the training data. The dataset index refers to Table 1. c Linear extrapolation on the predicted results forecasting the achievable accuracy with more data. The linear trend is only used to indicate the order of magnitude of training data, which would be necessary for a successful structure prediction near perfection—the sketched linear growth will, of course, inevitably crossover into a saturation curve with increasing training set size